Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=60678
bylaska@archive.emsl.pnl.gov:chemdb2/21/37/nwchemarrows.out-857848-2021-4-8-1:37:33
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 117156 ########################
#
# NWChemJobId: 602738548f8dc9c7a24fcb72
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Feb 12 18:24:15 2021
# - adding tag osmiles:O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 117156
# - mformula = C6H4N2O5
# - name = O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O]
# - smiles = O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O]
# - csmiles = O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O]
# - InChI = InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,10H
# - InChIKey = VHQWCEDXCFMUJK-UHFFFAOYSA-N
# - pubchem_cid =
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O O
#
#
#
#
# | | |
# | | |
# | | |
# | | |
# |
# |
# |
# H __ N
# __ __/ \__ __ _
# \_ __/ __ \__ _/ _ \_
# \__ _/ _/ \__ _/ \_ \__
# \_ __/ __/ \__ _/ \__
# \_/ _/ \__/ O
# | _/ |
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \_ _
# _/ \_ \__ _/ \_
# __/ \_ \_ __/ \_
# _/ \__ \_ _/ \_
# __/ \_ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
# |
#
#
#
# N H
# __ _
# _/ \_ __
# _/ __ _ \__ _/
# _/ \_ _/
# _/ \__
# O O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:O=N(=[OH])c1ccc(c(c1)N(=O)=O)[O]:osmiles
echo
start dft-pbe-117156
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O 2.71435 -1.20657 -0.23075
N 2.48505 -0.06457 0.11058
O 1.70040 0.57026 -0.55555
H 1.41749 -0.04573 -1.26713
C 3.11051 0.52069 1.25879
C 2.81168 1.84093 1.59425
C 3.41386 2.41109 2.71773
C 4.32057 1.72185 3.54813
C 4.58572 0.39125 3.15375
C 4.00206 -0.22042 2.03248
N 5.50679 -0.44861 3.91723
O 6.68416 -0.48827 3.52258
O 4.99323 -1.25368 4.71293
O 4.82979 2.29547 4.56087
H 2.12339 2.45573 1.01912
H 3.17420 3.44626 2.97759
H 4.25754 -1.25274 1.79914
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.576000 1.172000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-117156.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
47
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-117156.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
48
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 117156 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow8
program = /home/bylaska/bin/nwchem
date = Wed Apr 7 16:02:05 2021
compiled = Thu_Oct_18_14:54:37_2018
source = /home/bylaska/nwchem-releases/nwchem-new
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe-117156.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-117156.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.19796213 -1.63573255 -2.51409904
2 N 7.0000 -1.42726213 -0.49373255 -2.17276904
3 O 8.0000 -2.21191213 0.14109745 -2.83889904
4 H 1.0000 -2.49482213 -0.47489255 -3.55047904
5 C 6.0000 -0.80180213 0.09152745 -1.02455904
6 C 6.0000 -1.10063213 1.41176745 -0.68909904
7 C 6.0000 -0.49845213 1.98192745 0.43438096
8 C 6.0000 0.40825787 1.29268745 1.26478096
9 C 6.0000 0.67340787 -0.03791255 0.87040096
10 C 6.0000 0.08974787 -0.64958255 -0.25086904
11 N 7.0000 1.59447787 -0.87777255 1.63388096
12 O 8.0000 2.77184787 -0.91743255 1.23923096
13 O 8.0000 1.08091787 -1.68284255 2.42958096
14 O 8.0000 0.91747787 1.86630745 2.27752096
15 H 1.0000 -1.78892213 2.02656745 -1.26422904
16 H 1.0000 -0.73811213 3.01709745 0.69424096
17 H 1.0000 0.34522787 -1.68190255 -0.48420904
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 776.0415697967
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 1.21377
2 Stretch 2 3 1.20930
3 Stretch 2 5 1.43252
4 Stretch 3 4 0.98277
5 Stretch 5 6 1.39458
6 Stretch 5 10 1.39381
7 Stretch 6 7 1.39639
8 Stretch 6 15 1.08743
9 Stretch 7 8 1.40952
10 Stretch 7 16 1.09387
11 Stretch 8 9 1.41292
12 Stretch 8 14 1.27043
13 Stretch 9 10 1.40430
14 Stretch 9 11 1.46172
15 Stretch 10 17 1.08876
16 Stretch 11 12 1.24239
17 Stretch 11 13 1.24299
18 Bend 1 2 3 117.48951
19 Bend 1 2 5 121.82401
20 Bend 2 3 4 104.86752
21 Bend 2 5 6 119.07929
22 Bend 2 5 10 120.46218
23 Bend 3 2 5 120.68630
24 Bend 5 6 7 119.18752
25 Bend 5 6 15 122.93166
26 Bend 5 10 9 118.52035
27 Bend 5 10 17 122.36300
28 Bend 6 5 10 120.45821
29 Bend 6 7 8 123.48672
30 Bend 6 7 16 118.88479
31 Bend 7 6 15 117.88070
32 Bend 7 8 9 114.63124
33 Bend 7 8 14 120.44388
34 Bend 8 7 16 117.62831
35 Bend 8 9 10 123.71529
36 Bend 8 9 11 120.90077
37 Bend 9 8 14 124.92475
38 Bend 9 10 17 119.11646
39 Bend 9 11 12 116.71651
40 Bend 9 11 13 116.49729
41 Bend 10 9 11 115.38363
42 Bend 12 11 13 125.04471
43 Torsion 1 2 3 4 0.07137
44 Torsion 1 2 5 6 179.59656
45 Torsion 1 2 5 10 -0.60850
46 Torsion 2 5 6 7 179.61444
47 Torsion 2 5 6 15 -0.25869
48 Torsion 2 5 10 9 -179.63044
49 Torsion 2 5 10 17 0.20923
50 Torsion 3 2 5 6 -0.56250
51 Torsion 3 2 5 10 179.23244
52 Torsion 4 3 2 5 -179.77629
53 Torsion 5 6 7 8 -0.02389
54 Torsion 5 6 7 16 -179.86416
55 Torsion 5 10 9 8 0.06178
56 Torsion 5 10 9 11 179.85773
57 Torsion 6 5 10 9 0.16166
58 Torsion 6 5 10 17 -179.99867
59 Torsion 6 7 8 9 0.22689
60 Torsion 6 7 8 14 -179.64976
61 Torsion 7 6 5 10 -0.18051
62 Torsion 7 8 9 10 -0.24648
63 Torsion 7 8 9 11 179.96836
64 Torsion 8 7 6 15 179.85563
65 Torsion 8 9 10 17 -179.78320
66 Torsion 8 9 11 12 -94.91647
67 Torsion 8 9 11 13 99.33882
68 Torsion 9 8 7 16 -179.93098
69 Torsion 10 5 6 15 179.94636
70 Torsion 10 9 8 14 179.62382
71 Torsion 10 9 11 12 85.28134
72 Torsion 10 9 11 13 -80.46337
73 Torsion 11 9 8 14 -0.16134
74 Torsion 11 9 10 17 0.01275
75 Torsion 14 8 7 16 0.19237
76 Torsion 15 6 7 16 0.01537
XYZ format geometry
-------------------
17
geometry
O -1.19796213 -1.63573255 -2.51409904
N -1.42726213 -0.49373255 -2.17276904
O -2.21191213 0.14109745 -2.83889904
H -2.49482213 -0.47489255 -3.55047904
C -0.80180213 0.09152745 -1.02455904
C -1.10063213 1.41176745 -0.68909904
C -0.49845213 1.98192745 0.43438096
C 0.40825787 1.29268745 1.26478096
C 0.67340787 -0.03791255 0.87040096
C 0.08974787 -0.64958255 -0.25086904
N 1.59447787 -0.87777255 1.63388096
O 2.77184787 -0.91743255 1.23923096
O 1.08091787 -1.68284255 2.42958096
O 0.91747787 1.86630745 2.27752096
H -1.78892213 2.02656745 -1.26422904
H -0.73811213 3.01709745 0.69424096
H 0.34522787 -1.68190255 -0.48420904
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.29370 | 1.21377
3 O | 2 N | 2.28525 | 1.20930
4 H | 3 O | 1.85716 | 0.98277
5 C | 2 N | 2.70707 | 1.43252
6 C | 5 C | 2.63538 | 1.39458
7 C | 6 C | 2.63880 | 1.39639
8 C | 7 C | 2.66360 | 1.40952
9 C | 8 C | 2.67003 | 1.41292
10 C | 5 C | 2.63392 | 1.39381
10 C | 9 C | 2.65373 | 1.40430
11 N | 9 C | 2.76226 | 1.46172
12 O | 11 N | 2.34777 | 1.24239
13 O | 11 N | 2.34891 | 1.24299
14 O | 8 C | 2.40076 | 1.27043
15 H | 6 C | 2.05494 | 1.08743
16 H | 7 C | 2.06711 | 1.09387
17 H | 10 C | 2.05746 | 1.08876
------------------------------------------------------------------------------
number of included internuclear distances: 17
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 117.49
1 O | 2 N | 5 C | 121.82
3 O | 2 N | 5 C | 120.69
2 N | 3 O | 4 H | 104.87
2 N | 5 C | 6 C | 119.08
2 N | 5 C | 10 C | 120.46
6 C | 5 C | 10 C | 120.46
5 C | 6 C | 7 C | 119.19
5 C | 6 C | 15 H | 122.93
7 C | 6 C | 15 H | 117.88
6 C | 7 C | 8 C | 123.49
6 C | 7 C | 16 H | 118.88
8 C | 7 C | 16 H | 117.63
7 C | 8 C | 9 C | 114.63
7 C | 8 C | 14 O | 120.44
9 C | 8 C | 14 O | 124.92
8 C | 9 C | 10 C | 123.72
8 C | 9 C | 11 N | 120.90
10 C | 9 C | 11 N | 115.38
5 C | 10 C | 9 C | 118.52
5 C | 10 C | 17 H | 122.36
9 C | 10 C | 17 H | 119.12
9 C | 11 N | 12 O | 116.72
9 C | 11 N | 13 O | 116.50
12 O | 11 N | 13 O | 125.04
------------------------------------------------------------------------------
number of included internuclear angles: 25
==============================================================================
warning:::::::::::::: from_nwchemrc
NWCHEM_BASIS_LIBRARY set to:
but file does not exist !
using compiled in library
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
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-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
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76
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 -1.19796213 -1.63573255 -2.51409904
2 N 7.0000 -1.42726213 -0.49373255 -2.17276904
3 O 8.0000 -2.21191213 0.14109745 -2.83889904
4 H 1.0000 -2.49482213 -0.47489255 -3.55047904
5 C 6.0000 -0.80180213 0.09152745 -1.02455904
6 C 6.0000 -1.10063213 1.41176745 -0.68909904
7 C 6.0000 -0.49845213 1.98192745 0.43438096
8 C 6.0000 0.40825787 1.29268745 1.26478096
9 C 6.0000 0.67340787 -0.03791255 0.87040096
10 C 6.0000 0.08974787 -0.64958255 -0.25086904
11 N 7.0000 1.59447787 -0.87777255 1.63388096
12 O 8.0000 2.77184787 -0.91743255 1.23923096
13 O 8.0000 1.08091787 -1.68284255 2.42958096
14 O 8.0000 0.91747787 1.86630745 2.27752096
15 H 1.0000 -1.78892213 2.02656745 -1.26422904
16 H 1.0000 -0.73811213 3.01709745 0.69424096
17 H 1.0000 0.34522787 -1.68190255 -0.48420904
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 776.0415697967
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 18.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.70760E-07
Largest S eigenvalue : 7.32314E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.71D-07 1.84D-06 2.17D-06 7.32D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -710.51884451
Non-variational initial energy
------------------------------
Total energy = -717.816942
1-e energy = -2513.404693
2-e energy = 1019.546181
HOMO = -0.256947
LUMO = -0.083518
Time after variat. SCF: 36.5
Time prior to 1st pass: 36.5
Grid integrated density: 93.998046081689
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.9379748644 -1.49D+03 8.28D+01 8.21D+00 70.9
Grid integrated density: 94.000155112058
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -696.6819849786 1.83D+01 2.78D+00 8.67D+01 112.3
Grid integrated density: 94.000178462352
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -708.6638912053 -1.20D+01 1.42D+00 2.91D+01 154.6
Grid integrated density: 94.000197896764
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -711.1095854389 -2.45D+00 1.73D+00 1.60D+01 195.5
Grid integrated density: 94.000218057006
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -711.0244225676 8.52D-02 9.19D-01 1.70D+01 236.4
Grid integrated density: 94.000228047465
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -711.3286028377 -3.04D-01 5.61D-01 1.48D+01 277.1
Grid integrated density: 94.000235372093
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -711.5033763944 -1.75D-01 1.62D-01 1.38D+01 318.0
Grid integrated density: 94.000237376469
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -711.6067111804 -1.03D-01 1.61D-01 1.31D+01 360.6
Grid integrated density: 94.000235753053
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -711.6860190185 -7.93D-02 2.70D-01 1.26D+01 403.6
Grid integrated density: 94.000232686783
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 10 -711.7123618416 -2.63D-02 2.50D-01 1.24D+01 447.5
Grid integrated density: 94.000236879809
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -711.7246897528 -1.23D-02 8.48D+01 1.23D+01 490.9
d= 0,ls=0.5,diis 12 -714.7956564017 -3.07D+00 4.59D-03 1.14D+01 525.2
d= 0,ls=0.5,diis 13 -715.7818860537 -9.86D-01 3.76D-03 5.93D-01 559.8
d= 0,ls=0.5,diis 14 -715.8864169676 -1.05D-01 1.05D-03 5.72D-02 595.2
d= 0,ls=0.5,diis 15 -715.8942615560 -7.84D-03 9.41D-04 4.22D-02 629.5
d= 0,ls=0.5,diis 16 -715.8977280519 -3.47D-03 7.89D-04 1.34D-02 664.0
d= 0,ls=0.5,diis 17 -715.8988712395 -1.14D-03 4.53D-04 5.06D-03 698.1
d= 0,ls=0.5,diis 18 -715.8994458842 -5.75D-04 2.12D-04 9.71D-04 734.0
d= 0,ls=0.5,diis 19 -715.8995855259 -1.40D-04 8.19D-05 2.37D-04 769.4
d= 0,ls=0.5,diis 20 -715.8996333889 -4.79D-05 3.57D-05 4.82D-05 804.7
d= 0,ls=0.5,diis 21 -715.8996507494 -1.74D-05 2.73D-05 1.60D-05 839.2
d= 0,ls=0.5,diis 22 -715.8996594865 -8.74D-06 2.48D-05 8.00D-06 873.8
d= 0,ls=0.5,diis 23 -715.8996644706 -4.98D-06 1.90D-05 5.73D-06 908.6
d= 0,ls=0.5,diis 24 -715.8996675876 -3.12D-06 1.32D-05 3.97D-06 943.3
d= 0,ls=0.5,diis 25 -715.8996696256 -2.04D-06 9.29D-06 3.42D-06 979.5
d= 0,ls=0.5,diis 26 -715.8996709696 -1.34D-06 6.14D-06 2.90D-06 1016.2
d= 0,ls=0.5,diis 27 -715.8996721066 -1.14D-06 4.55D-06 1.48D-06 1051.8
d= 0,ls=0.5,diis 28 -715.8996727281 -6.21D-07 3.36D-06 1.45D-06 1087.5
Total DFT energy = -715.899673182502
One electron energy = -2517.057510243889
Coulomb energy = 1115.055527112133
Exchange-Corr. energy = -89.939259847418
Nuclear repulsion energy = 776.041569796672
Numeric. integr. density = 94.000005503012
Total iterative time = 1081.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.891771D+01
MO Center= -2.2D+00, 1.4D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553280 3 O s 60 0.461563 3 O s
72 -0.074965 3 O s 111 -0.066181 5 C s
43 0.057867 2 N s 68 0.053739 3 O s
169 0.042812 7 C s 45 0.025859 2 N py
Vector 2 Occ=2.000000D+00 E=-1.882978D+01
MO Center= -1.2D+00, -1.6D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553261 1 O s 2 0.461752 1 O s
14 -0.066913 1 O s 111 -0.061817 5 C s
43 0.057119 2 N s 10 0.052050 1 O s
227 0.048090 9 C s 142 -0.030130 6 C py
45 -0.029538 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880214D+01
MO Center= 2.8D+00, -9.2D-01, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553240 12 O s 302 0.461914 12 O s
310 0.047327 12 O s 314 -0.047341 12 O s
227 0.043726 9 C s
Vector 4 Occ=2.000000D+00 E=-1.880188D+01
MO Center= 1.1D+00, -1.7D+00, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553238 13 O s 331 0.461921 13 O s
339 0.047132 13 O s 343 -0.046761 13 O s
227 0.040864 9 C s
Vector 5 Occ=2.000000D+00 E=-1.873419D+01
MO Center= 9.2D-01, 1.9D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553257 14 O s 360 0.461931 14 O s
368 0.052464 14 O s 223 -0.037500 9 C s
194 0.031475 8 C s 165 -0.027944 7 C s
Vector 6 Occ=2.000000D+00 E=-1.425904D+01
MO Center= -1.4D+00, -4.9D-01, -2.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559834 2 N s 31 0.455639 2 N s
39 0.064989 2 N s 111 0.044496 5 C s
169 -0.032175 7 C s 72 -0.026764 3 O s
35 0.026244 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422219D+01
MO Center= 1.6D+00, -8.8D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455949 11 N s
281 0.053757 11 N s 277 0.027864 11 N s
Vector 8 Occ=2.000000D+00 E=-9.990643D+00
MO Center= -8.0D-01, 9.1D-02, -1.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565868 5 C s 99 0.450333 5 C s
107 0.073300 5 C s 103 0.034477 5 C s
43 -0.030966 2 N s 126 -0.027305 5 C dzz
Vector 9 Occ=2.000000D+00 E=-9.972372D+00
MO Center= 4.7D-01, 1.0D+00, 1.2D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.501546 8 C s 186 0.399441 8 C s
214 0.261870 9 C s 215 0.208526 9 C s
194 0.048198 8 C s 111 0.040016 5 C s
190 0.035796 8 C s 169 -0.030984 7 C s
223 0.030377 9 C s 285 -0.026874 11 N s
Vector 10 Occ=2.000000D+00 E=-9.971975D+00
MO Center= 6.2D-01, 2.5D-01, 9.5D-01, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.501567 9 C s 215 0.399244 9 C s
185 -0.261943 8 C s 186 -0.208514 8 C s
223 0.065554 9 C s 194 -0.036423 8 C s
219 0.032422 9 C s 111 0.025646 5 C s
Vector 11 Occ=2.000000D+00 E=-9.952385D+00
MO Center= 9.0D-02, -6.5D-01, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565791 10 C s 244 0.450478 10 C s
169 -0.082816 7 C s 111 0.063633 5 C s
248 0.047173 10 C s 165 0.030471 7 C s
252 0.027643 10 C s
Vector 12 Occ=2.000000D+00 E=-9.941461D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565758 6 C s 128 0.450574 6 C s
227 -0.047212 9 C s 132 0.046568 6 C s
111 0.035789 5 C s 136 0.034308 6 C s
223 0.028441 9 C s
Vector 13 Occ=2.000000D+00 E=-9.921804D+00
MO Center= -5.0D-01, 2.0D+00, 4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565717 7 C s 157 0.450690 7 C s
165 0.057685 7 C s 169 -0.039650 7 C s
161 0.038189 7 C s 111 0.030997 5 C s
Vector 14 Occ=2.000000D+00 E=-1.265281D+00
MO Center= -1.8D+00, -4.0D-01, -2.6D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.360519 3 O s 35 0.341358 2 N s
68 0.201834 3 O s 6 0.181567 1 O s
39 0.125317 2 N s 31 -0.123769 2 N s
60 -0.122631 3 O s 43 0.121441 2 N s
10 0.097694 1 O s 72 -0.097627 3 O s
Vector 15 Occ=2.000000D+00 E=-1.139243D+00
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.398449 11 N s 306 0.264011 12 O s
335 0.263341 13 O s 310 0.148922 12 O s
281 0.147339 11 N s 339 0.148022 13 O s
273 -0.138924 11 N s 285 0.119679 11 N s
272 -0.093233 11 N s 302 -0.089770 12 O s
Vector 16 Occ=2.000000D+00 E=-1.065297D+00
MO Center= -1.5D+00, -8.5D-01, -2.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.383727 1 O s 64 -0.319817 3 O s
10 0.270093 1 O s 68 -0.224576 3 O s
37 -0.167543 2 N py 35 0.134815 2 N s
2 -0.131692 1 O s 33 -0.118823 2 N py
60 0.106570 3 O s 8 0.103139 1 O py
Vector 17 Occ=2.000000D+00 E=-9.768462D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.361982 12 O s 335 -0.362257 13 O s
310 0.226771 12 O s 339 -0.226923 13 O s
278 0.161201 11 N px 302 -0.120832 12 O s
331 0.120937 13 O s 280 -0.113327 11 N pz
274 0.112493 11 N px 307 -0.086004 12 O px
Vector 18 Occ=2.000000D+00 E=-9.337686D-01
MO Center= 7.2D-01, 1.6D+00, 1.9D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.449549 14 O s 368 0.331347 14 O s
190 0.229246 8 C s 194 0.157657 8 C s
360 -0.153973 14 O s 186 -0.101114 8 C s
359 -0.101024 14 O s 219 0.100409 9 C s
161 0.089039 7 C s 252 0.089299 10 C s
Vector 19 Occ=2.000000D+00 E=-8.614685D-01
MO Center= -9.4D-01, 4.3D-02, -1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.316132 5 C s 35 0.190300 2 N s
132 0.161651 6 C s 248 0.160871 10 C s
6 -0.138064 1 O s 10 -0.117342 1 O s
99 -0.114138 5 C s 43 -0.112579 2 N s
38 0.104671 2 N pz 64 -0.103911 3 O s
Vector 20 Occ=2.000000D+00 E=-8.006900D-01
MO Center= -2.2D-01, 1.0D-02, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.272800 9 C s 35 -0.192946 2 N s
248 0.183872 10 C s 364 -0.137326 14 O s
368 -0.117289 14 O s 285 -0.116423 11 N s
64 0.108547 3 O s 39 -0.102753 2 N s
161 0.102816 7 C s 6 0.099361 1 O s
Vector 21 Occ=2.000000D+00 E=-7.494989D-01
MO Center= -1.3D-01, 4.7D-01, 8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.252373 6 C s 161 0.229387 7 C s
219 -0.205113 9 C s 285 0.160743 11 N s
277 -0.125742 11 N s 35 -0.121508 2 N s
335 0.114696 13 O s 306 0.113708 12 O s
111 -0.104613 5 C s 339 0.094317 13 O s
Vector 22 Occ=2.000000D+00 E=-7.109055D-01
MO Center= -8.0D-01, 3.0D-01, -8.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.216473 10 C s 161 -0.199695 7 C s
103 0.197560 5 C s 111 -0.176591 5 C s
67 -0.141223 3 O pz 190 -0.135803 8 C s
364 0.117512 14 O s 64 0.114865 3 O s
65 -0.114217 3 O px 169 0.113977 7 C s
Vector 23 Occ=2.000000D+00 E=-6.573855D-01
MO Center= -6.4D-02, -6.8D-03, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.226209 10 C s 277 -0.212863 11 N s
132 -0.197471 6 C s 169 -0.140863 7 C s
306 0.139303 12 O s 335 0.138643 13 O s
281 -0.123007 11 N s 310 0.120813 12 O s
339 0.120150 13 O s 190 0.113271 8 C s
Vector 24 Occ=2.000000D+00 E=-6.281319D-01
MO Center= -7.1D-01, 4.0D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.234738 8 C s 111 -0.210726 5 C s
132 -0.194393 6 C s 38 0.159338 2 N pz
364 -0.146981 14 O s 248 -0.139826 10 C s
169 0.132130 7 C s 36 0.126325 2 N px
136 -0.113466 6 C s 368 -0.111808 14 O s
Vector 25 Occ=2.000000D+00 E=-5.858610D-01
MO Center= -6.3D-02, 6.5D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.251379 7 C s 248 0.139840 10 C s
192 0.132469 8 C py 169 -0.130805 7 C s
221 -0.129680 9 C py 219 -0.125258 9 C s
190 -0.117748 8 C s 111 0.116493 5 C s
10 -0.108280 1 O s 399 0.107931 16 H s
Vector 26 Occ=2.000000D+00 E=-5.706581D-01
MO Center= -1.6D+00, -4.2D-01, -2.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.244849 2 N px 38 -0.186228 2 N pz
65 0.181612 3 O px 32 0.158471 2 N px
40 0.142446 2 N px 67 -0.140257 3 O pz
69 0.133669 3 O px 61 0.121030 3 O px
34 -0.120411 2 N pz 7 0.109404 1 O px
Vector 27 Occ=2.000000D+00 E=-5.603529D-01
MO Center= -1.4D+00, -7.6D-01, -2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.371717 5 C s 10 -0.303722 1 O s
6 -0.288651 1 O s 66 -0.200039 3 O py
68 -0.192277 3 O s 227 -0.192450 9 C s
35 0.173734 2 N s 8 0.171509 1 O py
169 -0.171475 7 C s 64 -0.162559 3 O s
Vector 28 Occ=2.000000D+00 E=-5.385217D-01
MO Center= 6.4D-01, -5.9D-01, 5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252611 11 N s 306 -0.199352 12 O s
335 -0.197603 13 O s 310 -0.189520 12 O s
339 -0.188260 13 O s 219 -0.162246 9 C s
10 0.130133 1 O s 103 0.130646 5 C s
281 0.129970 11 N s 285 0.112968 11 N s
Vector 29 Occ=2.000000D+00 E=-4.998687D-01
MO Center= 7.2D-01, -2.4D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.207848 11 N py 227 0.135490 9 C s
275 0.136099 11 N py 280 0.136075 11 N pz
283 0.119294 11 N py 111 -0.118632 5 C s
338 0.117790 13 O pz 285 -0.113905 11 N s
105 -0.105952 5 C py 259 -0.104901 10 C pz
Vector 30 Occ=2.000000D+00 E=-4.947326D-01
MO Center= 3.7D-01, -2.0D-01, 3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.292004 9 C s 169 -0.254424 7 C s
285 -0.196696 11 N s 103 0.149076 5 C s
310 0.130857 12 O s 339 0.131133 13 O s
278 -0.130080 11 N px 200 0.128877 8 C py
335 0.125013 13 O s 306 0.124078 12 O s
Vector 31 Occ=2.000000D+00 E=-4.724643D-01
MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.247478 12 O s 339 -0.245950 13 O s
306 0.216245 12 O s 307 0.216650 12 O px
335 -0.214936 13 O s 278 -0.196287 11 N px
337 0.169497 13 O py 303 0.150975 12 O px
280 0.143812 11 N pz 338 -0.139041 13 O pz
Vector 32 Occ=2.000000D+00 E=-4.617874D-01
MO Center= -1.2D+00, -8.7D-02, -1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.223784 3 O s 66 0.219890 3 O py
169 0.216174 7 C s 70 0.158637 3 O py
64 0.155325 3 O s 62 0.153847 3 O py
8 0.137152 1 O py 89 -0.130200 4 H s
10 -0.123561 1 O s 37 -0.122868 2 N py
Vector 33 Occ=2.000000D+00 E=-4.441897D-01
MO Center= 3.0D-01, 1.3D-01, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.293715 9 C s 169 -0.166826 7 C s
279 0.138972 11 N py 164 0.132788 7 C pz
280 0.128704 11 N pz 192 0.125903 8 C py
105 0.121364 5 C py 135 -0.117470 6 C pz
200 0.113630 8 C py 225 -0.108054 9 C py
Vector 34 Occ=2.000000D+00 E=-4.406490D-01
MO Center= -3.9D-02, 1.5D-02, -4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.210551 9 C s 190 -0.178772 8 C s
251 0.142631 10 C pz 368 0.133421 14 O s
111 -0.131606 5 C s 364 0.131933 14 O s
219 0.120816 9 C s 222 -0.117321 9 C pz
250 0.117164 10 C py 409 -0.105111 17 H s
Vector 35 Occ=2.000000D+00 E=-4.177486D-01
MO Center= -4.3D-01, 9.5D-01, -5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.185986 7 C py 250 0.167454 10 C py
399 0.142866 16 H s 409 -0.136518 17 H s
159 0.129987 7 C py 135 -0.127569 6 C pz
389 0.123009 15 H s 133 -0.114887 6 C px
246 0.115251 10 C py 398 0.102466 16 H s
Vector 36 Occ=2.000000D+00 E=-3.965345D-01
MO Center= -1.1D-01, 6.5D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.139975 8 C px 104 0.113255 5 C px
220 0.111736 9 C px 193 -0.105018 8 C pz
249 0.105098 10 C px 65 -0.097160 3 O px
162 0.095115 7 C px 133 0.092261 6 C px
365 0.091693 14 O px 187 0.088778 8 C px
Vector 37 Occ=2.000000D+00 E=-3.742118D-01
MO Center= -3.5D-01, 1.5D+00, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.210023 9 C s 169 -0.186814 7 C s
163 -0.153623 7 C py 399 -0.136346 16 H s
105 -0.131061 5 C py 134 0.130965 6 C py
389 0.130865 15 H s 193 -0.127202 8 C pz
200 0.123807 8 C py 366 0.122014 14 O py
Vector 38 Occ=2.000000D+00 E=-3.703148D-01
MO Center= -1.4D+00, -4.0D-01, -2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.240950 3 O px 69 0.214636 3 O px
7 -0.204436 1 O px 67 -0.185704 3 O pz
11 -0.169533 1 O px 71 -0.165500 3 O pz
61 0.162705 3 O px 9 0.156006 1 O pz
3 -0.139098 1 O px 13 0.129284 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.595627D-01
MO Center= 4.5D-01, 1.5D+00, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.231127 14 O pz 368 0.221534 14 O s
364 0.164913 14 O s 363 0.163704 14 O pz
371 0.154882 14 O pz 193 -0.144728 8 C pz
192 -0.133209 8 C py 365 0.122634 14 O px
366 0.111528 14 O py 169 0.105280 7 C s
Vector 40 Occ=2.000000D+00 E=-3.316959D-01
MO Center= -1.4D-01, 5.9D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.160817 14 O px 104 0.159782 5 C px
191 -0.136246 8 C px 369 -0.134585 14 O px
106 -0.120206 5 C pz 367 0.119183 14 O pz
7 -0.117505 1 O px 108 0.114781 5 C px
361 -0.109647 14 O px 11 -0.103595 1 O px
Vector 41 Occ=2.000000D+00 E=-3.139059D-01
MO Center= -1.3D+00, -1.3D+00, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.310973 1 O pz 13 0.281904 1 O pz
7 0.262942 1 O px 11 0.245653 1 O px
169 -0.239672 7 C s 5 0.214919 1 O pz
3 0.182680 1 O px 66 -0.146588 3 O py
227 0.131136 9 C s 70 -0.129735 3 O py
Vector 42 Occ=2.000000D+00 E=-2.978170D-01
MO Center= 1.2D+00, -6.5D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.241842 12 O pz 313 0.207095 12 O pz
305 0.166890 12 O pz 338 -0.161619 13 O pz
336 -0.160441 13 O px 342 -0.148550 13 O pz
340 -0.135353 13 O px 337 -0.126651 13 O py
332 -0.111610 13 O px 334 -0.110039 13 O pz
Vector 43 Occ=2.000000D+00 E=-2.851052D-01
MO Center= 1.2D+00, -5.9D-01, 1.3D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.241343 12 O py 312 0.212648 12 O py
338 -0.189857 13 O pz 304 0.165400 12 O py
342 -0.157486 13 O pz 337 -0.156670 13 O py
341 -0.146081 13 O py 334 -0.131196 13 O pz
333 -0.105619 13 O py 220 0.102270 9 C px
Vector 44 Occ=2.000000D+00 E=-2.733931D-01
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.207213 12 O py 336 -0.201914 13 O px
340 -0.192777 13 O px 227 -0.187952 9 C s
312 0.186125 12 O py 337 0.177813 13 O py
111 0.176747 5 C s 309 -0.149757 12 O pz
341 0.146922 13 O py 304 0.144672 12 O py
Vector 45 Occ=2.000000D+00 E=-2.505177D-01
MO Center= 8.0D-01, -2.4D-01, 9.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.233246 13 O px 340 0.205692 13 O px
308 0.171833 12 O py 309 -0.169315 12 O pz
332 0.160668 13 O px 312 0.158134 12 O py
313 -0.148380 12 O pz 249 -0.118460 10 C px
162 0.117371 7 C px 304 0.117485 12 O py
Vector 46 Occ=2.000000D+00 E=-2.240283D-01
MO Center= 5.0D-02, 3.1D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.177830 14 O px 369 0.157623 14 O px
367 -0.133766 14 O pz 7 -0.129984 1 O px
11 -0.129771 1 O px 220 -0.121022 9 C px
361 0.121621 14 O px 371 -0.118984 14 O pz
40 0.115284 2 N px 336 0.114876 13 O px
Vector 47 Occ=2.000000D+00 E=-2.140631D-01
MO Center= 7.8D-01, 1.7D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.532962 7 C s 227 -0.357568 9 C s
366 -0.332548 14 O py 370 -0.310198 14 O py
362 -0.231660 14 O py 365 0.213824 14 O px
369 0.199930 14 O px 111 -0.189900 5 C s
200 -0.187285 8 C py 285 0.185168 11 N s
Vector 48 Occ=0.000000D+00 E=-1.647805D-01
MO Center= -7.4D-01, -7.8D-02, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.251912 2 N px 36 0.235245 2 N px
42 -0.193046 2 N pz 11 -0.180196 1 O px
38 -0.180749 2 N pz 7 -0.165624 1 O px
32 0.153877 2 N px 13 0.138569 1 O pz
365 -0.134079 14 O px 9 0.127388 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.304647D-01
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.335834 9 C s 284 -0.262422 11 N pz
283 -0.260548 11 N py 280 -0.252877 11 N pz
279 -0.245148 11 N py 342 0.202925 13 O pz
313 0.201914 12 O pz 223 0.192613 9 C s
309 0.192222 12 O pz 312 0.185066 12 O py
Vector 50 Occ=0.000000D+00 E=-8.763610D-02
MO Center= -1.8D-01, 6.8D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.234825 7 C px 224 -0.227336 9 C px
253 0.215052 10 C px 137 -0.211018 6 C px
170 0.207625 7 C px 141 -0.195776 6 C px
220 -0.186296 9 C px 162 0.180904 7 C px
257 0.179746 10 C px 168 -0.174396 7 C pz
Vector 51 Occ=0.000000D+00 E=-6.479796D-02
MO Center= -2.6D+00, -4.7D-01, -3.7D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.887712 4 H s 90 0.790235 4 H s
68 -0.356974 3 O s 391 0.351043 15 H s
43 -0.313067 2 N s 72 -0.292039 3 O s
111 -0.285121 5 C s 285 -0.216462 11 N s
411 0.203496 17 H s 64 -0.196584 3 O s
Vector 52 Occ=0.000000D+00 E=-4.133787D-02
MO Center= -3.0D-01, 6.3D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.531481 5 C px 114 -0.396176 5 C pz
257 -0.349998 10 C px 141 -0.337172 6 C px
108 0.319578 5 C px 143 0.268621 6 C pz
195 0.260745 8 C px 259 0.254855 10 C pz
110 -0.243214 5 C pz 113 0.233517 5 C py
Vector 53 Occ=0.000000D+00 E=-2.083114D-02
MO Center= -1.7D+00, 1.8D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.842053 5 C s 391 -2.694742 15 H s
142 2.330525 6 C py 227 -2.148351 9 C s
172 2.020158 7 C pz 140 1.787232 6 C s
169 -1.791696 7 C s 113 1.499404 5 C py
114 1.478873 5 C pz 43 1.400914 2 N s
Vector 54 Occ=0.000000D+00 E=-3.928650D-03
MO Center= -6.6D-01, -2.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.367531 7 C s 43 -3.724453 2 N s
258 3.310691 10 C py 411 3.118136 17 H s
229 -2.291491 9 C py 114 -2.210661 5 C pz
391 -1.876268 15 H s 113 -1.797587 5 C py
227 -1.789239 9 C s 285 -1.776054 11 N s
Vector 55 Occ=0.000000D+00 E= 5.873416D-03
MO Center= 2.0D-02, -9.8D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.218259 2 N s 227 -4.069250 9 C s
285 3.358927 11 N s 411 2.769372 17 H s
114 2.113637 5 C pz 169 1.652624 7 C s
391 -1.515715 15 H s 198 -1.410402 8 C s
142 1.390287 6 C py 200 -1.385860 8 C py
Vector 56 Occ=0.000000D+00 E= 1.765203D-02
MO Center= -1.0D+00, 2.7D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.067725 16 H s 171 -4.518722 7 C py
391 -3.531998 15 H s 227 -3.149734 9 C s
142 3.066168 6 C py 229 -2.562855 9 C py
170 2.054934 7 C px 285 -1.796770 11 N s
228 1.598911 9 C px 72 -1.588817 3 O s
Vector 57 Occ=0.000000D+00 E= 2.828008D-02
MO Center= -1.1D+00, 4.7D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.944144 9 C px 257 -0.670448 10 C px
141 -0.660012 6 C px 199 -0.598406 8 C px
230 -0.591374 9 C pz 343 -0.581890 13 O s
314 0.552563 12 O s 286 -0.549430 11 N px
143 0.457689 6 C pz 201 0.412035 8 C pz
Vector 58 Occ=0.000000D+00 E= 3.598777D-02
MO Center= -3.8D-02, 8.2D-02, 6.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.275342 5 C s 227 -7.198508 9 C s
142 4.400431 6 C py 169 -4.144066 7 C s
200 -3.314835 8 C py 43 -3.231506 2 N s
172 3.079288 7 C pz 391 -2.995030 15 H s
285 2.926219 11 N s 228 -2.864530 9 C px
Vector 59 Occ=0.000000D+00 E= 5.106514D-02
MO Center= -2.0D+00, -4.4D-01, -2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.610121 5 C s 169 -6.496566 7 C s
72 -4.622647 3 O s 142 3.901541 6 C py
172 3.388476 7 C pz 140 3.172234 6 C s
143 3.119107 6 C pz 411 -2.727721 17 H s
46 -2.472152 2 N pz 256 2.280593 10 C s
Vector 60 Occ=0.000000D+00 E= 6.054818D-02
MO Center= -3.2D-01, 1.3D+00, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.997364 7 C px 257 -0.677287 10 C px
169 -0.671681 7 C s 172 -0.658311 7 C pz
171 0.493553 7 C py 259 0.480373 10 C pz
228 0.472834 9 C px 143 0.410898 6 C pz
285 -0.348590 11 N s 199 -0.334702 8 C px
Vector 61 Occ=0.000000D+00 E= 6.174964D-02
MO Center= -9.0D-01, 6.7D-01, -8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.443735 7 C s 111 -2.672831 5 C s
285 2.631540 11 N s 411 -2.382582 17 H s
143 -2.220647 6 C pz 142 -2.099156 6 C py
391 -1.967722 15 H s 90 -1.839993 4 H s
43 -1.760776 2 N s 198 1.734509 8 C s
Vector 62 Occ=0.000000D+00 E= 6.896773D-02
MO Center= -6.6D-02, -5.4D-02, -4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.041016 10 C px 343 1.035038 13 O s
314 -1.023611 12 O s 143 0.790412 6 C pz
43 -0.732223 2 N s 141 -0.726598 6 C px
286 0.599317 11 N px 259 -0.586355 10 C pz
201 -0.579396 8 C pz 199 0.540229 8 C px
Vector 63 Occ=0.000000D+00 E= 7.059569D-02
MO Center= -5.5D-01, 3.4D-01, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.179221 2 N s 14 -4.294274 1 O s
114 3.585471 5 C pz 169 3.478698 7 C s
111 -3.294599 5 C s 72 -2.768464 3 O s
143 -2.648790 6 C pz 112 2.294581 5 C px
141 -2.073828 6 C px 401 -1.994201 16 H s
Vector 64 Occ=0.000000D+00 E= 7.517372D-02
MO Center= 1.8D-01, -3.9D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.462763 5 C s 227 -4.355995 9 C s
142 3.305176 6 C py 140 3.197053 6 C s
172 2.854426 7 C pz 143 2.448054 6 C pz
200 -2.301251 8 C py 45 -2.248564 2 N py
43 -2.215953 2 N s 169 -2.169403 7 C s
Vector 65 Occ=0.000000D+00 E= 7.905676D-02
MO Center= -6.2D-01, 6.5D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.573674 5 C s 169 -2.777142 7 C s
112 -2.561822 5 C px 142 2.308363 6 C py
172 1.802060 7 C pz 257 1.768806 10 C px
141 1.752602 6 C px 114 1.717696 5 C pz
140 1.297723 6 C s 43 -1.108370 2 N s
Vector 66 Occ=0.000000D+00 E= 8.014121D-02
MO Center= -1.2D+00, 8.7D-01, -7.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.848458 5 C s 169 -11.918566 7 C s
142 5.725306 6 C py 172 4.665418 7 C pz
140 4.584038 6 C s 143 4.572240 6 C pz
171 4.264410 7 C py 113 4.219525 5 C py
229 4.052414 9 C py 43 -3.722502 2 N s
Vector 67 Occ=0.000000D+00 E= 9.435779D-02
MO Center= -4.0D-01, 9.5D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.246084 15 H s 227 5.894998 9 C s
142 -4.649455 6 C py 141 4.155854 6 C px
172 -4.068111 7 C pz 200 3.937529 8 C py
258 -3.942650 10 C py 111 -3.837425 5 C s
169 -3.702242 7 C s 170 -3.005208 7 C px
Vector 68 Occ=0.000000D+00 E= 9.974467D-02
MO Center= -1.1D+00, 1.3D+00, -7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.577201 7 C s 285 5.851901 11 N s
143 -5.615774 6 C pz 391 -4.667927 15 H s
227 -4.402996 9 C s 111 -4.145266 5 C s
411 4.000300 17 H s 401 -3.746716 16 H s
45 -3.447831 2 N py 72 3.451923 3 O s
Vector 69 Occ=0.000000D+00 E= 1.053808D-01
MO Center= 3.0D-01, -1.3D+00, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.599768 5 C s 169 -19.052823 7 C s
227 -15.369685 9 C s 172 10.081812 7 C pz
142 9.998995 6 C py 143 9.283801 6 C pz
258 -9.313502 10 C py 257 8.548900 10 C px
229 8.219229 9 C py 200 -7.566728 8 C py
Vector 70 Occ=0.000000D+00 E= 1.104948D-01
MO Center= 5.5D-02, 1.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.120914 5 C s 114 -3.206332 5 C pz
259 3.187329 10 C pz 343 -2.626703 13 O s
143 2.608822 6 C pz 314 2.355230 12 O s
286 -2.282662 11 N px 227 -2.219366 9 C s
112 2.203357 5 C px 169 -1.970217 7 C s
Vector 71 Occ=0.000000D+00 E= 1.110943D-01
MO Center= -1.7D-01, -2.7D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.659069 9 C s 43 7.303586 2 N s
111 -6.776779 5 C s 114 6.390473 5 C pz
259 -4.934463 10 C pz 258 -4.631482 10 C py
112 4.601500 5 C px 171 4.622551 7 C py
411 -4.143382 17 H s 142 -3.993871 6 C py
Vector 72 Occ=0.000000D+00 E= 1.150424D-01
MO Center= 3.2D-01, 2.1D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -10.202967 9 C s 169 10.097241 7 C s
200 -4.758774 8 C py 141 -3.356643 6 C px
285 3.313833 11 N s 343 -3.275880 13 O s
230 -3.129748 9 C pz 201 3.068985 8 C pz
199 2.967199 8 C px 411 2.770906 17 H s
Vector 73 Occ=0.000000D+00 E= 1.155532D-01
MO Center= -4.0D-01, 6.7D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.210741 7 C s 227 -15.717487 9 C s
200 -6.722173 8 C py 199 6.414002 8 C px
285 5.321559 11 N s 230 -4.769133 9 C pz
391 -4.379383 15 H s 411 4.366916 17 H s
258 4.141904 10 C py 113 -3.908947 5 C py
Vector 74 Occ=0.000000D+00 E= 1.207654D-01
MO Center= 1.1D-01, 3.0D-02, 9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.003070 2 N s 111 -14.695567 5 C s
142 -7.971848 6 C py 169 7.215968 7 C s
227 7.106626 9 C s 114 6.152922 5 C pz
258 -6.154647 10 C py 143 -5.690930 6 C pz
285 5.524719 11 N s 259 -4.843273 10 C pz
Vector 75 Occ=0.000000D+00 E= 1.256265D-01
MO Center= -2.9D-01, 7.9D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.709841 9 C px 286 -3.285949 11 N px
343 -3.293403 13 O s 230 -3.091233 9 C pz
314 3.106171 12 O s 199 -2.298826 8 C px
288 2.309409 11 N pz 257 -2.255104 10 C px
169 2.047319 7 C s 112 1.849765 5 C px
Vector 76 Occ=0.000000D+00 E= 1.266418D-01
MO Center= -1.4D+00, 2.8D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.852017 7 C s 171 -13.321124 7 C py
401 11.863179 16 H s 227 -11.581759 9 C s
391 -10.108773 15 H s 141 -7.297395 6 C px
229 -6.943845 9 C py 143 -6.330232 6 C pz
142 5.985065 6 C py 111 -5.779236 5 C s
Vector 77 Occ=0.000000D+00 E= 1.471027D-01
MO Center= 4.5D-01, -3.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.999097 2 N s 227 9.436176 9 C s
169 -9.173907 7 C s 229 4.578426 9 C py
200 3.747794 8 C py 14 -3.689872 1 O s
258 -3.042268 10 C py 72 -2.720182 3 O s
223 -2.676547 9 C s 199 -2.617071 8 C px
Vector 78 Occ=0.000000D+00 E= 1.480909D-01
MO Center= -1.6D-01, 7.7D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -23.413557 9 C s 169 21.400720 7 C s
43 -16.944663 2 N s 200 -14.138110 8 C py
114 -8.275310 5 C pz 285 -6.934678 11 N s
199 6.667147 8 C px 170 6.203191 7 C px
172 6.008561 7 C pz 111 5.863162 5 C s
Vector 79 Occ=0.000000D+00 E= 1.543602D-01
MO Center= 1.6D-01, 8.4D-01, 6.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 6.276992 8 C px 228 -6.013535 9 C px
170 -4.843773 7 C px 257 4.613979 10 C px
141 4.215628 6 C px 201 -4.178252 8 C pz
112 -3.931037 5 C px 230 3.914890 9 C pz
172 3.872815 7 C pz 143 -3.477677 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.553054D-01
MO Center= 5.3D-01, 1.3D-01, 7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 38.134897 7 C s 227 -35.179297 9 C s
200 -17.225605 8 C py 199 12.000185 8 C px
230 -8.041466 9 C pz 111 -7.711371 5 C s
201 6.586192 8 C pz 43 5.965295 2 N s
229 -5.585894 9 C py 142 -5.012517 6 C py
Vector 81 Occ=0.000000D+00 E= 1.669911D-01
MO Center= 1.5D-01, 7.0D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 31.157266 9 C s 111 -22.137003 5 C s
200 14.832518 8 C py 285 -13.500873 11 N s
172 -12.617501 7 C pz 170 -8.796895 7 C px
142 -8.150275 6 C py 199 -7.375443 8 C px
198 6.945562 8 C s 228 5.864695 9 C px
Vector 82 Occ=0.000000D+00 E= 1.695883D-01
MO Center= -2.3D-03, -3.6D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.548395 5 C s 314 -5.264001 12 O s
227 -4.528333 9 C s 286 4.506572 11 N px
343 4.389045 13 O s 228 -3.529092 9 C px
288 -3.383062 11 N pz 112 3.207572 5 C px
172 3.203793 7 C pz 285 2.446096 11 N s
Vector 83 Occ=0.000000D+00 E= 1.758483D-01
MO Center= 2.0D-01, 1.8D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.838581 7 C s 43 -13.200840 2 N s
227 -13.256090 9 C s 229 -5.610887 9 C py
200 -5.456641 8 C py 172 5.134343 7 C pz
140 4.936801 6 C s 113 -4.840525 5 C py
170 4.750868 7 C px 111 4.286695 5 C s
Vector 84 Occ=0.000000D+00 E= 1.789584D-01
MO Center= -4.8D-01, 5.0D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 53.333572 7 C s 111 -33.446772 5 C s
227 -20.955901 9 C s 113 -14.424665 5 C py
229 -11.492035 9 C py 171 -10.585562 7 C py
230 -10.039548 9 C pz 142 -9.416333 6 C py
143 -8.411302 6 C pz 199 8.129311 8 C px
Vector 85 Occ=0.000000D+00 E= 1.813749D-01
MO Center= -6.7D-01, -1.9D-02, -9.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.499458 9 C s 111 -35.314896 5 C s
142 -19.793164 6 C py 172 -18.339587 7 C pz
170 -16.373692 7 C px 198 15.478737 8 C s
200 13.681377 8 C py 143 -10.265456 6 C pz
140 -9.335677 6 C s 72 8.498473 3 O s
Vector 86 Occ=0.000000D+00 E= 1.940912D-01
MO Center= -3.7D-01, -1.5D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.170498 9 C s 169 -31.625131 7 C s
200 15.325648 8 C py 172 -11.365478 7 C pz
229 11.408298 9 C py 170 -10.250795 7 C px
199 -10.105113 8 C px 140 -9.143305 6 C s
285 8.935375 11 N s 43 -8.848516 2 N s
Vector 87 Occ=0.000000D+00 E= 1.949937D-01
MO Center= -4.2D-01, -4.6D-01, -9.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 14.025461 9 C s 169 -11.540866 7 C s
200 6.775120 8 C py 172 -4.786467 7 C pz
230 4.058017 9 C pz 111 -3.436948 5 C s
228 -3.288817 9 C px 140 -3.270452 6 C s
114 -3.192732 5 C pz 170 -3.100055 7 C px
Vector 88 Occ=0.000000D+00 E= 2.135106D-01
MO Center= 1.3D-01, 3.3D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 16.526207 11 N s 227 13.077282 9 C s
169 -12.435031 7 C s 229 12.389025 9 C py
228 -12.260830 9 C px 230 -9.295719 9 C pz
198 8.767955 8 C s 172 -7.440473 7 C pz
43 -6.936500 2 N s 170 -6.335660 7 C px
Vector 89 Occ=0.000000D+00 E= 2.181990D-01
MO Center= -5.6D-01, 9.4D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 50.163590 5 C s 227 -24.592040 9 C s
169 -22.572469 7 C s 142 22.324330 6 C py
172 19.990902 7 C pz 140 14.705028 6 C s
170 14.509140 7 C px 198 -12.747203 8 C s
200 -9.113022 8 C py 259 8.756944 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.220544D-01
MO Center= -9.8D-01, 1.8D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 73.689474 5 C s 169 -49.952715 7 C s
142 25.899471 6 C py 143 24.531468 6 C pz
227 -19.337060 9 C s 172 18.719139 7 C pz
43 -16.024459 2 N s 140 15.507159 6 C s
170 14.228042 7 C px 198 -13.021256 8 C s
Vector 91 Occ=0.000000D+00 E= 2.279692D-01
MO Center= -7.5D-02, 2.1D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -25.374773 9 C s 169 23.641869 7 C s
200 -15.095254 8 C py 43 -9.899575 2 N s
285 8.982686 11 N s 199 8.139267 8 C px
72 6.830988 3 O s 172 6.323378 7 C pz
391 -6.157930 15 H s 143 -6.034103 6 C pz
Vector 92 Occ=0.000000D+00 E= 2.347581D-01
MO Center= 2.5D-01, -2.5D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.259931 9 C s 169 -14.698868 7 C s
285 -12.775294 11 N s 230 8.020326 9 C pz
228 6.707785 9 C px 200 6.279429 8 C py
199 -5.598283 8 C px 259 -5.566953 10 C pz
142 5.486440 6 C py 411 -5.158335 17 H s
Vector 93 Occ=0.000000D+00 E= 2.377250D-01
MO Center= 4.8D-01, -3.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.619846 7 C s 199 3.553349 8 C px
111 -3.422905 5 C s 285 2.965119 11 N s
170 -2.769057 7 C px 286 -2.568551 11 N px
343 -2.540275 13 O s 227 -2.271372 9 C s
228 -2.123763 9 C px 46 2.048611 2 N pz
Vector 94 Occ=0.000000D+00 E= 2.516277D-01
MO Center= 2.0D-01, -3.9D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.864073 5 C s 169 -5.689631 7 C s
44 -5.574424 2 N px 143 4.374129 6 C pz
227 -4.132098 9 C s 112 3.979864 5 C px
314 -3.893230 12 O s 286 3.838221 11 N px
170 3.675931 7 C px 343 3.653303 13 O s
Vector 95 Occ=0.000000D+00 E= 2.527779D-01
MO Center= -8.7D-01, 5.2D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.042539 5 C s 169 -15.145032 7 C s
142 11.344437 6 C py 72 -8.367287 3 O s
43 7.809305 2 N s 45 6.879488 2 N py
230 6.433253 9 C pz 143 6.342787 6 C pz
198 -6.102676 8 C s 114 5.908703 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.598316D-01
MO Center= -3.4D-01, 5.3D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 33.641573 9 C s 111 -28.469786 5 C s
200 17.877083 8 C py 172 -14.525797 7 C pz
43 13.674492 2 N s 199 -10.071187 8 C px
169 -10.002763 7 C s 259 -9.929195 10 C pz
142 -8.609660 6 C py 143 -8.329409 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.637303D-01
MO Center= 1.4D-01, -3.3D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.903067 5 C s 169 -23.950695 7 C s
227 -22.743384 9 C s 172 15.074749 7 C pz
258 -13.865410 10 C py 143 12.301627 6 C pz
142 11.854231 6 C py 200 -11.702265 8 C py
113 11.608554 5 C py 140 11.407113 6 C s
Vector 98 Occ=0.000000D+00 E= 2.700722D-01
MO Center= -5.9D-01, -4.2D-01, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.244884 9 C s 169 14.783098 7 C s
72 7.224056 3 O s 46 5.881176 2 N pz
229 -5.672407 9 C py 259 5.598824 10 C pz
114 -5.155687 5 C pz 200 -4.853580 8 C py
171 -4.241127 7 C py 257 4.260858 10 C px
Vector 99 Occ=0.000000D+00 E= 2.759800D-01
MO Center= 1.3D+00, -1.5D+00, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.900803 10 C px 286 -4.690476 11 N px
288 4.397026 11 N pz 314 4.256614 12 O s
112 -4.218079 5 C px 343 -3.677764 13 O s
228 -2.514320 9 C px 287 -2.508125 11 N py
44 2.022627 2 N px 199 1.931790 8 C px
Vector 100 Occ=0.000000D+00 E= 2.785461D-01
MO Center= -1.5D-01, 7.2D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 53.042883 9 C s 169 -44.861602 7 C s
200 23.155023 8 C py 170 -15.309707 7 C px
199 -14.992096 8 C px 172 -14.797489 7 C pz
142 -11.077340 6 C py 171 10.264611 7 C py
141 9.109978 6 C px 140 -8.753208 6 C s
Vector 101 Occ=0.000000D+00 E= 2.834410D-01
MO Center= 1.5D-01, 6.9D-01, 6.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.605511 7 C s 227 -20.911020 9 C s
171 -19.569534 7 C py 229 -14.764859 9 C py
113 -13.736779 5 C py 111 -13.516957 5 C s
258 12.029251 10 C py 401 10.138220 16 H s
142 8.910110 6 C py 170 8.196358 7 C px
Vector 102 Occ=0.000000D+00 E= 2.924423D-01
MO Center= -2.3D-01, -2.3D-01, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -23.805295 7 C s 111 23.450168 5 C s
142 11.387238 6 C py 143 11.403769 6 C pz
259 9.346698 10 C pz 257 9.048518 10 C px
114 -8.171055 5 C pz 285 -7.948759 11 N s
112 -6.676802 5 C px 46 5.289430 2 N pz
Vector 103 Occ=0.000000D+00 E= 2.985469D-01
MO Center= 1.0D+00, -7.3D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -20.168050 11 N s 227 18.693902 9 C s
169 -10.942022 7 C s 230 10.511331 9 C pz
228 9.579046 9 C px 199 -6.736674 8 C px
201 -5.745814 8 C pz 200 4.803533 8 C py
229 -4.375756 9 C py 257 -4.273912 10 C px
Vector 104 Occ=0.000000D+00 E= 3.010290D-01
MO Center= 9.6D-01, -7.1D-01, 9.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -4.599767 5 C pz 112 4.234985 5 C px
111 -3.849404 5 C s 169 3.750652 7 C s
44 -3.188965 2 N px 230 -2.984610 9 C pz
172 -2.625991 7 C pz 259 2.357072 10 C pz
343 -2.329199 13 O s 201 2.281964 8 C pz
Vector 105 Occ=0.000000D+00 E= 3.069397D-01
MO Center= 1.1D+00, -3.5D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.132332 5 C s 227 -10.346123 9 C s
170 5.134090 7 C px 172 5.007197 7 C pz
200 -4.581876 8 C py 142 4.448426 6 C py
143 4.235756 6 C pz 112 3.876404 5 C px
259 3.568644 10 C pz 198 -3.382134 8 C s
Vector 106 Occ=0.000000D+00 E= 3.097246D-01
MO Center= -3.2D-01, 8.8D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.508045 5 C s 227 -37.828238 9 C s
172 25.303800 7 C pz 142 23.871301 6 C py
169 -19.279922 7 C s 170 17.874790 7 C px
140 15.403800 6 C s 198 -15.051270 8 C s
200 -14.553388 8 C py 143 13.788846 6 C pz
Vector 107 Occ=0.000000D+00 E= 3.233966D-01
MO Center= -4.2D-01, 6.5D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 43.992934 7 C s 227 -23.318365 9 C s
111 -22.334760 5 C s 230 -16.439163 9 C pz
200 -13.125856 8 C py 143 -12.942406 6 C pz
259 12.028794 10 C pz 199 11.765402 8 C px
228 -11.113506 9 C px 45 -8.128672 2 N py
Vector 108 Occ=0.000000D+00 E= 3.298538D-01
MO Center= 9.3D-01, 1.2D+00, 1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 6.839515 9 C px 230 -5.627121 9 C pz
199 -5.364592 8 C px 201 4.785941 8 C pz
286 -4.149700 11 N px 314 3.589708 12 O s
229 3.281316 9 C py 111 3.117986 5 C s
288 3.061686 11 N pz 343 -2.781771 13 O s
Vector 109 Occ=0.000000D+00 E= 3.331557D-01
MO Center= 2.7D-01, 7.7D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.493745 7 C s 111 -9.810374 5 C s
200 -9.358797 8 C py 227 -7.791381 9 C s
142 -4.952257 6 C py 136 4.462417 6 C s
258 -3.465088 10 C py 285 3.480445 11 N s
43 3.318794 2 N s 14 -3.212405 1 O s
Vector 110 Occ=0.000000D+00 E= 3.481301D-01
MO Center= 1.1D-01, -4.1D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 33.443381 7 C s 227 -29.185634 9 C s
43 -17.516113 2 N s 72 15.011906 3 O s
171 -12.554627 7 C py 229 -11.544866 9 C py
114 -10.589151 5 C pz 200 -10.301653 8 C py
113 -9.360417 5 C py 259 7.407098 10 C pz
Vector 111 Occ=0.000000D+00 E= 3.521644D-01
MO Center= 1.8D-01, 8.1D-01, 7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -15.443203 7 C s 111 14.648187 5 C s
229 10.378169 9 C py 142 9.298426 6 C py
257 7.901898 10 C px 228 -7.180953 9 C px
43 7.040664 2 N s 114 -6.860757 5 C pz
258 -6.719435 10 C py 259 6.660399 10 C pz
Vector 112 Occ=0.000000D+00 E= 3.659466D-01
MO Center= 1.7D-01, 6.9D-01, 6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.459649 5 C s 169 -15.308590 7 C s
227 -11.684567 9 C s 285 10.142003 11 N s
259 9.781358 10 C pz 143 9.659956 6 C pz
228 -9.575932 9 C px 230 -9.096584 9 C pz
201 7.539670 8 C pz 257 6.890550 10 C px
Vector 113 Occ=0.000000D+00 E= 3.702726D-01
MO Center= -1.3D+00, -1.4D-01, -1.8D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 51.572279 5 C s 169 -33.775250 7 C s
43 -31.311440 2 N s 142 19.150654 6 C py
72 16.889776 3 O s 227 -16.019064 9 C s
172 14.315814 7 C pz 285 13.883221 11 N s
229 13.443328 9 C py 143 11.822441 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.763114D-01
MO Center= -2.9D-02, -2.3D-03, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.635205 2 N s 227 10.378917 9 C s
72 -7.796464 3 O s 111 -6.994752 5 C s
14 -6.857292 1 O s 172 -6.434664 7 C pz
285 5.154186 11 N s 252 5.036464 10 C s
343 -4.899033 13 O s 314 -4.776184 12 O s
Vector 115 Occ=0.000000D+00 E= 3.833426D-01
MO Center= -7.9D-01, 1.2D+00, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 45.274087 5 C s 227 -36.672980 9 C s
142 17.079143 6 C py 172 17.073159 7 C pz
200 -15.621304 8 C py 140 14.865776 6 C s
170 12.176664 7 C px 198 -11.443283 8 C s
143 10.657272 6 C pz 72 10.036693 3 O s
Vector 116 Occ=0.000000D+00 E= 3.950822D-01
MO Center= 1.1D+00, -6.2D-02, 1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 60.312865 9 C s 169 -43.218767 7 C s
200 26.738390 8 C py 199 -17.555018 8 C px
170 -14.652398 7 C px 172 -13.784569 7 C pz
111 -11.224889 5 C s 198 11.133798 8 C s
171 10.439593 7 C py 343 -9.642280 13 O s
Vector 117 Occ=0.000000D+00 E= 4.111330D-01
MO Center= 1.0D+00, -3.8D-01, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -38.735388 11 N s 111 37.369578 5 C s
169 -26.560070 7 C s 143 15.593888 6 C pz
140 13.929960 6 C s 172 13.193243 7 C pz
142 13.065017 6 C py 228 13.040587 9 C px
230 12.835250 9 C pz 314 12.335538 12 O s
Vector 118 Occ=0.000000D+00 E= 4.156031D-01
MO Center= 4.3D-01, -1.1D-01, 6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 20.849539 11 N s 111 -18.500219 5 C s
14 12.817298 1 O s 45 12.490883 2 N py
227 11.449715 9 C s 259 -9.109081 10 C pz
372 -8.599092 14 O s 140 -7.943923 6 C s
343 -7.792200 13 O s 43 -7.377266 2 N s
Vector 119 Occ=0.000000D+00 E= 4.290141D-01
MO Center= 7.6D-01, -1.5D-02, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -13.809289 13 O s 314 13.529084 12 O s
111 -11.865839 5 C s 286 -9.642209 11 N px
169 8.580442 7 C s 14 -7.753432 1 O s
43 6.969535 2 N s 288 6.904149 11 N pz
142 -6.298656 6 C py 230 -5.495390 9 C pz
Vector 120 Occ=0.000000D+00 E= 4.312757D-01
MO Center= -6.8D-01, -1.2D+00, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.368670 5 C s 14 24.227583 1 O s
227 -21.177374 9 C s 142 17.905870 6 C py
72 -16.535127 3 O s 45 16.272097 2 N py
172 11.726335 7 C pz 143 10.781069 6 C pz
170 10.332785 7 C px 43 -9.830583 2 N s
Vector 121 Occ=0.000000D+00 E= 4.332577D-01
MO Center= -2.5D-01, 9.0D-02, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.159002 5 C s 43 -13.057836 2 N s
227 -12.997287 9 C s 14 12.840928 1 O s
252 12.880634 10 C s 142 10.258253 6 C py
285 -9.139076 11 N s 143 8.708696 6 C pz
45 8.471843 2 N py 72 -7.971902 3 O s
Vector 122 Occ=0.000000D+00 E= 4.434280D-01
MO Center= -3.6D-01, 4.3D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -28.850248 7 C s 111 26.987770 5 C s
43 -13.464463 2 N s 72 12.210552 3 O s
142 10.382667 6 C py 223 8.002044 9 C s
140 7.320347 6 C s 172 6.061383 7 C pz
287 -5.924774 11 N py 229 5.567423 9 C py
Vector 123 Occ=0.000000D+00 E= 4.516771D-01
MO Center= 5.0D-01, 2.9D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -14.751386 13 O s 314 13.716338 12 O s
286 -9.350003 11 N px 288 6.513155 11 N pz
287 -4.897630 11 N py 112 -3.324963 5 C px
315 -2.236074 12 O px 345 -2.198329 13 O py
285 2.160973 11 N s 113 -2.052887 5 C py
Vector 124 Occ=0.000000D+00 E= 4.651635D-01
MO Center= -7.1D-01, 7.7D-01, -4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.690173 5 C s 169 -2.956579 7 C s
343 -2.514690 13 O s 143 2.209002 6 C pz
227 -1.901478 9 C s 142 1.821902 6 C py
286 -1.784240 11 N px 114 -1.770690 5 C pz
43 -1.716481 2 N s 223 -1.622170 9 C s
Vector 125 Occ=0.000000D+00 E= 4.662796D-01
MO Center= -4.9D-01, 8.2D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.712272 5 C s 169 -9.526192 7 C s
223 -6.395180 9 C s 285 5.945671 11 N s
314 -5.291858 12 O s 90 4.837662 4 H s
143 4.521690 6 C pz 142 4.342763 6 C py
259 4.332586 10 C pz 114 -4.100675 5 C pz
Vector 126 Occ=0.000000D+00 E= 4.931964D-01
MO Center= -5.0D-03, -5.1D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.326424 7 C s 227 -6.968570 9 C s
111 -4.823797 5 C s 314 -3.970242 12 O s
285 3.837192 11 N s 230 -3.538288 9 C pz
200 -3.512797 8 C py 112 2.464457 5 C px
201 2.315173 8 C pz 257 -2.132849 10 C px
Vector 127 Occ=0.000000D+00 E= 4.977874D-01
MO Center= 1.7D-01, 3.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 48.918304 7 C s 227 -27.444091 9 C s
111 -20.441021 5 C s 285 16.414437 11 N s
200 -11.700736 8 C py 113 -9.464426 5 C py
199 9.416551 8 C px 230 -8.743504 9 C pz
229 -8.541038 9 C py 143 -7.370169 6 C pz
Vector 128 Occ=0.000000D+00 E= 5.128658D-01
MO Center= -1.1D+00, 5.5D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.872694 9 C s 169 -25.270632 7 C s
200 17.986722 8 C py 43 17.133606 2 N s
72 -17.150594 3 O s 285 -11.957226 11 N s
230 11.673240 9 C pz 199 -11.152709 8 C px
259 -10.669420 10 C pz 111 -9.821447 5 C s
Vector 129 Occ=0.000000D+00 E= 5.172437D-01
MO Center= -3.8D-01, 1.6D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.413083 2 N s 169 -14.499025 7 C s
285 -14.476441 11 N s 223 10.215384 9 C s
107 -10.087983 5 C s 72 -8.399421 3 O s
227 6.846702 9 C s 114 6.722795 5 C pz
111 5.983170 5 C s 113 5.223144 5 C py
Vector 130 Occ=0.000000D+00 E= 5.245454D-01
MO Center= -7.8D-01, 8.3D-01, -5.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.396963 13 O s 169 -2.763281 7 C s
314 -2.682393 12 O s 286 2.277779 11 N px
199 -2.157400 8 C px 170 1.930631 7 C px
111 1.663351 5 C s 143 1.583996 6 C pz
288 -1.480221 11 N pz 171 1.385151 7 C py
Vector 131 Occ=0.000000D+00 E= 5.325407D-01
MO Center= -2.8D-01, 5.3D-01, -6.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.751109 7 C s 285 -12.440171 11 N s
136 -8.705519 6 C s 227 -8.741555 9 C s
229 -8.368744 9 C py 194 7.626510 8 C s
111 -6.209758 5 C s 72 -5.756894 3 O s
43 5.360953 2 N s 200 -4.955641 8 C py
Vector 132 Occ=0.000000D+00 E= 5.332853D-01
MO Center= -3.7D-01, 9.8D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.311094 7 C s 227 5.313543 9 C s
43 5.051256 2 N s 285 -4.074713 11 N s
114 2.812775 5 C pz 343 2.508940 13 O s
200 2.419198 8 C py 107 -2.242131 5 C s
170 -2.192351 7 C px 230 2.053857 9 C pz
Vector 133 Occ=0.000000D+00 E= 5.465342D-01
MO Center= -4.1D-01, 3.4D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.065644 2 N s 72 -12.719673 3 O s
169 -10.540842 7 C s 114 9.977572 5 C pz
107 -7.602732 5 C s 285 7.624049 11 N s
223 -7.036403 9 C s 111 6.264039 5 C s
113 6.129652 5 C py 112 5.391396 5 C px
Vector 134 Occ=0.000000D+00 E= 5.491017D-01
MO Center= -1.2D-01, 8.5D-01, 3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.197255 9 C s 111 -21.212348 5 C s
200 13.588995 8 C py 142 -12.924101 6 C py
170 -12.453904 7 C px 172 -12.356930 7 C pz
169 -10.701120 7 C s 223 -10.647136 9 C s
72 10.119188 3 O s 198 10.011626 8 C s
Vector 135 Occ=0.000000D+00 E= 5.529032D-01
MO Center= -1.7D-01, 2.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.421230 2 N s 223 -4.059931 9 C s
285 3.850710 11 N s 343 -3.852720 13 O s
286 -3.078018 11 N px 72 -2.681780 3 O s
114 1.883137 5 C pz 314 1.794971 12 O s
108 1.489117 5 C px 281 1.380290 11 N s
Vector 136 Occ=0.000000D+00 E= 5.731188D-01
MO Center= -2.6D-01, 7.7D-01, 6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.903439 9 C s 169 -1.512579 7 C s
228 1.238135 9 C px 310 -1.225080 12 O s
108 1.209910 5 C px 224 -1.195984 9 C px
339 1.181053 13 O s 282 1.035563 11 N px
286 1.011546 11 N px 170 -0.943684 7 C px
Vector 137 Occ=0.000000D+00 E= 5.771024D-01
MO Center= -3.4D-01, 3.6D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -15.762688 5 C s 43 14.661865 2 N s
285 13.403472 11 N s 227 -7.592760 9 C s
136 7.494845 6 C s 72 -6.151890 3 O s
165 5.186320 7 C s 45 4.727274 2 N py
114 4.507090 5 C pz 252 4.425126 10 C s
Vector 138 Occ=0.000000D+00 E= 5.908738D-01
MO Center= -2.3D-01, 5.5D-01, 2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.447730 8 C px 227 -1.198491 9 C s
282 -1.200256 11 N px 224 1.187071 9 C px
172 1.148488 7 C pz 310 1.081628 12 O s
197 1.062108 8 C pz 228 -1.043826 9 C px
343 -1.039457 13 O s 226 -1.021108 9 C pz
Vector 139 Occ=0.000000D+00 E= 6.056275D-01
MO Center= -7.7D-01, 4.6D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.424518 9 C s 169 -19.524816 7 C s
111 -16.792242 5 C s 142 -15.076772 6 C py
200 14.678431 8 C py 172 -14.525315 7 C pz
170 -12.465189 7 C px 258 -10.816233 10 C py
252 10.156920 10 C s 140 -9.334243 6 C s
Vector 140 Occ=0.000000D+00 E= 6.086961D-01
MO Center= -1.0D+00, 2.8D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.229427 7 C s 227 -7.720407 9 C s
194 -6.580328 8 C s 230 -6.013531 9 C pz
43 -5.023041 2 N s 285 4.781281 11 N s
200 -4.741520 8 C py 165 4.349733 7 C s
258 4.021494 10 C py 141 -3.589951 6 C px
Vector 141 Occ=0.000000D+00 E= 6.105288D-01
MO Center= -2.5D-01, 1.0D+00, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.152094 8 C s 111 11.107190 5 C s
285 -11.032292 11 N s 165 -10.490370 7 C s
169 -9.607203 7 C s 43 8.668676 2 N s
228 7.370261 9 C px 142 6.290480 6 C py
143 6.295425 6 C pz 170 6.044692 7 C px
Vector 142 Occ=0.000000D+00 E= 6.394959D-01
MO Center= -3.3D-01, 9.5D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.443207 7 C s 111 -11.688529 5 C s
285 -11.413852 11 N s 194 -11.163672 8 C s
136 9.390138 6 C s 227 -8.495918 9 C s
107 -8.396950 5 C s 171 -6.081941 7 C py
113 -5.929628 5 C py 281 5.070273 11 N s
Vector 143 Occ=0.000000D+00 E= 6.495860D-01
MO Center= 1.6D-01, 5.0D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 -2.034576 11 N pz 112 1.895580 5 C px
257 -1.902558 10 C px 286 1.827245 11 N px
171 -1.747713 7 C py 165 -1.621396 7 C s
170 1.532560 7 C px 224 -1.525188 9 C px
141 -1.496353 6 C px 287 1.378742 11 N py
Vector 144 Occ=0.000000D+00 E= 6.508527D-01
MO Center= -4.7D-01, 1.3D+00, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.467242 7 C s 171 -17.082699 7 C py
111 -11.873577 5 C s 227 -11.126374 9 C s
229 -11.164019 9 C py 165 -10.397536 7 C s
113 -9.590048 5 C py 401 8.077212 16 H s
258 6.954572 10 C py 400 6.546097 16 H s
Vector 145 Occ=0.000000D+00 E= 6.642808D-01
MO Center= -1.4D+00, 1.8D-01, -1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.017127 7 C s 227 -16.249163 9 C s
107 -9.803168 5 C s 14 -8.890861 1 O s
43 8.318050 2 N s 165 7.644779 7 C s
200 -7.238796 8 C py 229 -6.122145 9 C py
111 -5.722155 5 C s 285 -5.385486 11 N s
Vector 146 Occ=0.000000D+00 E= 6.685307D-01
MO Center= -8.3D-01, -3.0D-01, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.955401 6 C s 252 -10.264434 10 C s
111 9.714523 5 C s 169 -9.221834 7 C s
165 -6.748491 7 C s 72 -6.145844 3 O s
39 5.897289 2 N s 285 5.835734 11 N s
14 -5.751110 1 O s 143 4.708961 6 C pz
Vector 147 Occ=0.000000D+00 E= 6.827481D-01
MO Center= -3.5D-01, 3.6D-01, -7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.912529 5 C s 227 -8.051491 9 C s
169 -7.285662 7 C s 142 6.864742 6 C py
172 5.661749 7 C pz 107 4.928809 5 C s
43 -4.239302 2 N s 140 4.132080 6 C s
170 3.889097 7 C px 200 -3.735671 8 C py
Vector 148 Occ=0.000000D+00 E= 6.858507D-01
MO Center= -2.8D-01, 6.4D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 34.372634 5 C s 227 -18.781433 9 C s
142 14.783792 6 C py 169 -12.822177 7 C s
165 12.447868 7 C s 172 11.820527 7 C pz
43 -10.994870 2 N s 107 9.849734 5 C s
170 9.380880 7 C px 140 9.122146 6 C s
Vector 149 Occ=0.000000D+00 E= 6.916245D-01
MO Center= -1.4D-01, 6.6D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 34.429200 5 C s 169 -16.550966 7 C s
227 -13.590747 9 C s 107 13.184621 5 C s
172 12.994036 7 C pz 200 -10.518269 8 C py
142 9.695409 6 C py 257 9.659258 10 C px
229 9.430226 9 C py 140 8.649866 6 C s
Vector 150 Occ=0.000000D+00 E= 7.045944D-01
MO Center= -3.6D-01, 2.7D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 15.418518 9 C s 194 -13.686234 8 C s
165 8.039297 7 C s 169 -7.109310 7 C s
136 -7.019721 6 C s 39 6.549907 2 N s
281 6.355073 11 N s 111 5.761973 5 C s
72 -5.279738 3 O s 258 -4.786819 10 C py
Vector 151 Occ=0.000000D+00 E= 7.074545D-01
MO Center= -2.7D-01, 1.3D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.953743 9 C s 194 -2.227443 8 C s
252 -1.887199 10 C s 314 -1.798546 12 O s
136 -1.626000 6 C s 165 1.602432 7 C s
343 1.503606 13 O s 114 1.454246 5 C pz
46 -1.146578 2 N pz 39 1.107652 2 N s
Vector 152 Occ=0.000000D+00 E= 7.239866D-01
MO Center= -1.3D-01, -1.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.593369 10 C s 111 19.461270 5 C s
169 -16.404622 7 C s 107 -11.519414 5 C s
223 -11.160592 9 C s 72 -9.134912 3 O s
136 9.163930 6 C s 143 7.928506 6 C pz
142 7.594799 6 C py 39 7.470202 2 N s
Vector 153 Occ=0.000000D+00 E= 7.513732D-01
MO Center= -2.3D-01, -2.6D-02, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.639999 5 C s 252 12.664435 10 C s
109 11.661999 5 C py 225 -8.161213 9 C py
285 7.757137 11 N s 136 -7.637645 6 C s
108 -7.299494 5 C px 194 7.293211 8 C s
227 -7.072662 9 C s 255 -7.026418 10 C pz
Vector 154 Occ=0.000000D+00 E= 7.695247D-01
MO Center= 6.4D-01, -2.3D-01, 7.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.631991 5 C s 169 -8.430321 7 C s
281 8.076089 11 N s 227 -7.501159 9 C s
172 6.966568 7 C pz 107 -6.713960 5 C s
142 6.638253 6 C py 136 6.439518 6 C s
223 5.030761 9 C s 140 4.657084 6 C s
Vector 155 Occ=0.000000D+00 E= 7.739244D-01
MO Center= -6.6D-01, 1.1D-02, -8.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.419558 12 O s 343 -2.746021 13 O s
112 -2.428073 5 C px 44 1.901099 2 N px
286 -1.762084 11 N px 114 1.682900 5 C pz
288 1.577486 11 N pz 46 -1.409065 2 N pz
252 1.079778 10 C s 40 -1.014576 2 N px
Vector 156 Occ=0.000000D+00 E= 7.752294D-01
MO Center= -4.1D-01, 3.2D-01, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.093709 5 C pz 46 -1.723837 2 N pz
111 1.550657 5 C s 112 -1.445932 5 C px
226 -1.304707 9 C pz 227 -1.224916 9 C s
253 -1.229626 10 C px 45 1.189142 2 N py
44 1.133941 2 N px 285 1.062355 11 N s
Vector 157 Occ=0.000000D+00 E= 7.854569D-01
MO Center= 2.0D-01, 1.0D-01, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 12.876131 11 N s 111 12.044351 5 C s
194 9.917611 8 C s 281 -6.548733 11 N s
227 -6.463639 9 C s 169 -5.495865 7 C s
372 -5.266918 14 O s 136 5.071649 6 C s
172 4.973510 7 C pz 142 4.790665 6 C py
Vector 158 Occ=0.000000D+00 E= 8.167279D-01
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.193990 10 C s 285 10.974639 11 N s
226 9.599477 9 C pz 165 -7.611583 7 C s
194 -6.658312 8 C s 195 -5.906685 8 C px
224 5.635806 9 C px 197 -5.181012 8 C pz
111 4.764670 5 C s 196 4.765691 8 C py
Vector 159 Occ=0.000000D+00 E= 8.326639D-01
MO Center= -1.0D-01, 2.5D-01, 1.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.332117 7 C s 111 -13.930661 5 C s
223 -9.413845 9 C s 196 -8.274989 8 C py
107 8.024326 5 C s 227 -7.471932 9 C s
225 -5.903597 9 C py 39 -5.500365 2 N s
258 5.482550 10 C py 229 -5.337670 9 C py
Vector 160 Occ=0.000000D+00 E= 8.687362D-01
MO Center= 3.2D-01, -8.7D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.862274 11 N px 339 2.839981 13 O s
310 -2.552113 12 O s 284 -2.504077 11 N pz
314 -2.491768 12 O s 343 1.540898 13 O s
283 1.470056 11 N py 285 1.415049 11 N s
169 1.261570 7 C s 226 1.229927 9 C pz
Vector 161 Occ=0.000000D+00 E= 8.817149D-01
MO Center= -1.1D-01, 7.6D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.387674 11 N s 223 -9.123538 9 C s
196 -8.285096 8 C py 227 -6.370181 9 C s
225 -5.414246 9 C py 228 -5.386057 9 C px
230 -5.403724 9 C pz 165 4.882751 7 C s
195 3.762661 8 C px 110 -3.725259 5 C pz
Vector 162 Occ=0.000000D+00 E= 8.826285D-01
MO Center= -3.3D-01, 4.0D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.357798 11 N px 310 -1.845778 12 O s
339 1.634429 13 O s 284 -1.615133 11 N pz
343 1.223142 13 O s 283 1.043366 11 N py
314 -0.806417 12 O s 196 0.796031 8 C py
226 0.791091 9 C pz 110 -0.762210 5 C pz
Vector 163 Occ=0.000000D+00 E= 8.985355D-01
MO Center= 2.7D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.516478 11 N s 227 -6.617391 9 C s
169 6.079670 7 C s 225 -5.822049 9 C py
165 5.338668 7 C s 195 4.612159 8 C px
196 -4.105988 8 C py 109 4.031014 5 C py
138 4.032823 6 C py 281 -3.908115 11 N s
Vector 164 Occ=0.000000D+00 E= 9.228219D-01
MO Center= 2.8D-01, 4.9D-02, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.397469 5 C s 136 7.008581 6 C s
165 -6.098037 7 C s 167 6.093235 7 C py
197 -4.826067 8 C pz 169 -4.183802 7 C s
138 -3.911767 6 C py 252 3.886188 10 C s
368 3.766416 14 O s 227 -3.468838 9 C s
Vector 165 Occ=0.000000D+00 E= 9.330356D-01
MO Center= -1.2D+00, -6.0D-02, -1.5D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.447633 7 C s 111 -3.021619 5 C s
165 2.348933 7 C s 136 -2.292811 6 C s
107 1.710349 5 C s 167 -1.631429 7 C py
339 1.577831 13 O s 138 1.270998 6 C py
69 -1.257554 3 O px 194 -1.263327 8 C s
Vector 166 Occ=0.000000D+00 E= 9.369141D-01
MO Center= -1.3D+00, 3.1D-01, -1.4D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.871193 7 C s 111 -4.943320 5 C s
136 -2.578256 6 C s 107 2.436628 5 C s
165 2.404579 7 C s 223 -2.153493 9 C s
143 -1.676536 6 C pz 281 -1.642018 11 N s
167 -1.605041 7 C py 139 -1.531638 6 C pz
Vector 167 Occ=0.000000D+00 E= 9.401290D-01
MO Center= -4.0D-01, 2.9D-01, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.675919 7 C s 111 -11.955853 5 C s
223 -6.993046 9 C s 107 6.491449 5 C s
136 -6.450043 6 C s 165 5.752952 7 C s
281 -5.121412 11 N s 143 -4.066224 6 C pz
252 3.919182 10 C s 43 3.702429 2 N s
Vector 168 Occ=0.000000D+00 E= 9.467406D-01
MO Center= 2.0D-01, 4.8D-03, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.267031 5 C s 227 -1.071994 9 C s
194 1.003294 8 C s 136 0.968480 6 C s
253 0.970419 10 C px 110 0.946496 5 C pz
167 0.865564 7 C py 226 0.823327 9 C pz
108 -0.818820 5 C px 223 -0.817468 9 C s
Vector 169 Occ=0.000000D+00 E= 9.553427D-01
MO Center= -6.8D-01, 4.0D-01, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.064431 5 C s 169 -10.402155 7 C s
194 9.894754 8 C s 223 -9.888690 9 C s
110 8.015802 5 C pz 39 7.244369 2 N s
196 -6.573985 8 C py 225 -5.903489 9 C py
285 -5.708621 11 N s 72 -5.367100 3 O s
Vector 170 Occ=0.000000D+00 E= 9.796385D-01
MO Center= -1.2D+00, -3.2D-03, -1.5D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.355167 5 C s 169 -22.480162 7 C s
143 11.143942 6 C pz 142 9.856251 6 C py
227 -7.861316 9 C s 172 7.560551 7 C pz
39 -7.339281 2 N s 107 -7.097841 5 C s
72 6.101404 3 O s 140 6.113976 6 C s
Vector 171 Occ=0.000000D+00 E= 9.980734D-01
MO Center= -1.2D-01, -2.8D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.171075 7 C px 339 1.176179 13 O s
310 -1.040017 12 O s 137 -0.969839 6 C px
195 -0.964385 8 C px 107 0.805521 5 C s
11 -0.785361 1 O px 108 0.774409 5 C px
46 0.755990 2 N pz 197 0.758023 8 C pz
Vector 172 Occ=0.000000D+00 E= 1.000013D+00
MO Center= 9.7D-02, 7.6D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.544254 7 C s 368 -5.994986 14 O s
197 5.761154 8 C pz 223 -5.502142 9 C s
227 -4.826252 9 C s 252 4.383235 10 C s
107 -4.274911 5 C s 10 3.773321 1 O s
43 3.503870 2 N s 195 3.128063 8 C px
Vector 173 Occ=0.000000D+00 E= 1.010922D+00
MO Center= -6.5D-01, -7.0D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.470676 3 O s 111 2.055138 5 C s
343 2.063614 13 O s 46 1.911327 2 N pz
227 -1.646237 9 C s 43 -1.622359 2 N s
314 -1.622583 12 O s 45 -1.402320 2 N py
11 -1.267788 1 O px 40 1.270672 2 N px
Vector 174 Occ=0.000000D+00 E= 1.016775D+00
MO Center= -1.0D+00, -4.7D-01, -1.5D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.172643 3 O s 111 19.362810 5 C s
43 -15.773274 2 N s 227 -12.848732 9 C s
169 -7.089433 7 C s 259 6.699727 10 C pz
172 6.586256 7 C pz 44 6.325434 2 N px
142 5.460515 6 C py 200 -5.468528 8 C py
Vector 175 Occ=0.000000D+00 E= 1.044424D+00
MO Center= 1.3D+00, -1.3D+00, 1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 2.478861 9 C s 343 -1.950648 13 O s
169 -1.325664 7 C s 257 -1.317532 10 C px
112 1.191244 5 C px 107 1.147896 5 C s
341 -1.136744 13 O py 111 -1.014374 5 C s
200 0.929984 8 C py 346 0.931269 13 O pz
Vector 176 Occ=0.000000D+00 E= 1.052342D+00
MO Center= 4.9D-01, -7.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 23.809558 9 C s 111 -16.983429 5 C s
200 9.646988 8 C py 172 -8.978153 7 C pz
107 8.701622 5 C s 170 -7.465920 7 C px
142 -7.426830 6 C py 198 6.545584 8 C s
169 -5.916977 7 C s 199 -5.273942 8 C px
Vector 177 Occ=0.000000D+00 E= 1.058086D+00
MO Center= 3.1D-01, -5.5D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.331357 6 C s 223 -10.065633 9 C s
169 -9.842910 7 C s 109 -7.344383 5 C py
165 -7.267178 7 C s 255 6.182540 10 C pz
39 -5.828619 2 N s 343 5.825722 13 O s
229 5.755698 9 C py 111 5.581135 5 C s
Vector 178 Occ=0.000000D+00 E= 1.061603D+00
MO Center= 3.1D-02, 5.2D-01, 4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.947264 6 C s 223 -4.541620 9 C s
314 3.288313 12 O s 165 -2.893001 7 C s
107 -2.618161 5 C s 110 -2.542619 5 C pz
252 2.502287 10 C s 111 2.332888 5 C s
194 2.332424 8 C s 285 -2.266167 11 N s
Vector 179 Occ=0.000000D+00 E= 1.073656D+00
MO Center= 9.7D-01, -3.7D-01, 9.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.222842 12 O s 343 -7.039149 13 O s
286 -4.413016 11 N px 282 -4.168347 11 N px
136 3.840342 6 C s 288 3.522981 11 N pz
223 -2.917601 9 C s 194 2.902335 8 C s
107 -2.834048 5 C s 284 2.806120 11 N pz
Vector 180 Occ=0.000000D+00 E= 1.081393D+00
MO Center= 4.5D-01, 8.7D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.414074 5 C s 227 -13.670757 9 C s
107 11.368051 5 C s 252 -10.868300 10 C s
169 -9.934357 7 C s 165 9.771839 7 C s
142 8.406652 6 C py 172 8.094024 7 C pz
136 -7.455072 6 C s 143 6.521431 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.082738D+00
MO Center= -5.3D-01, -3.4D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 26.855958 5 C s 194 -25.021086 8 C s
252 -20.903810 10 C s 136 -20.553999 6 C s
165 19.866979 7 C s 223 17.839923 9 C s
43 -15.278681 2 N s 14 10.199258 1 O s
167 -9.761677 7 C py 254 -9.389032 10 C py
Vector 182 Occ=0.000000D+00 E= 1.093811D+00
MO Center= -2.8D-01, 3.4D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.402710 6 C s 223 -15.281337 9 C s
165 -14.771434 7 C s 14 12.501329 1 O s
252 11.941417 10 C s 39 -10.765814 2 N s
194 9.616857 8 C s 45 8.245652 2 N py
109 -8.010911 5 C py 72 -7.875913 3 O s
Vector 183 Occ=0.000000D+00 E= 1.098889D+00
MO Center= 5.3D-01, -3.9D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.601371 10 C s 165 -12.482610 7 C s
194 10.239747 8 C s 43 -9.415407 2 N s
136 8.939971 6 C s 223 -7.392746 9 C s
110 -6.558659 5 C pz 254 6.283784 10 C py
285 -6.298648 11 N s 39 -6.250677 2 N s
Vector 184 Occ=0.000000D+00 E= 1.101486D+00
MO Center= 4.5D-01, -3.7D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.486867 10 C s 165 -12.984874 7 C s
194 10.886413 8 C s 43 -10.815542 2 N s
72 10.165454 3 O s 285 -8.812747 11 N s
107 -7.303058 5 C s 254 7.165578 10 C py
343 6.825785 13 O s 110 -6.607538 5 C pz
Vector 185 Occ=0.000000D+00 E= 1.106303D+00
MO Center= 3.9D-01, 5.7D-02, 5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.606678 10 C s 194 7.631942 8 C s
165 -7.529080 7 C s 43 -7.180474 2 N s
72 6.642462 3 O s 285 -5.474852 11 N s
314 4.932800 12 O s 136 4.742682 6 C s
107 -4.654261 5 C s 254 4.603838 10 C py
Vector 186 Occ=0.000000D+00 E= 1.119514D+00
MO Center= -1.1D-01, 3.9D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.478481 10 C s 223 -15.309164 9 C s
194 14.100364 8 C s 169 13.244836 7 C s
111 -12.839269 5 C s 72 12.090300 3 O s
110 -10.503433 5 C pz 107 -9.447994 5 C s
285 9.466255 11 N s 43 -9.275040 2 N s
Vector 187 Occ=0.000000D+00 E= 1.126918D+00
MO Center= -4.2D-01, 4.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 27.865662 6 C s 165 -23.743375 7 C s
107 -21.646197 5 C s 194 19.594093 8 C s
223 -14.305629 9 C s 14 13.769126 1 O s
252 12.928570 10 C s 169 10.991984 7 C s
109 -9.889399 5 C py 45 8.898517 2 N py
Vector 188 Occ=0.000000D+00 E= 1.131805D+00
MO Center= 9.6D-02, -5.8D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.394543 9 C s 252 -12.364083 10 C s
169 -10.379681 7 C s 14 9.110307 1 O s
200 6.656824 8 C py 285 -6.657232 11 N s
223 6.472718 9 C s 230 5.895663 9 C pz
136 5.379392 6 C s 165 5.157906 7 C s
Vector 189 Occ=0.000000D+00 E= 1.138836D+00
MO Center= 6.9D-01, 2.6D-01, 8.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.694552 12 O s 343 -5.611981 13 O s
227 -3.365146 9 C s 199 2.969325 8 C px
339 2.910498 13 O s 310 -2.850863 12 O s
252 2.818578 10 C s 228 -2.704448 9 C px
169 2.601994 7 C s 286 -2.135320 11 N px
Vector 190 Occ=0.000000D+00 E= 1.164315D+00
MO Center= 6.2D-01, 4.0D-01, 1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.867402 12 O s 343 -6.963890 13 O s
286 -5.585669 11 N px 136 -5.061807 6 C s
43 4.805040 2 N s 169 4.536462 7 C s
310 -4.517366 12 O s 111 -4.177674 5 C s
109 3.718254 5 C py 288 3.525859 11 N pz
Vector 191 Occ=0.000000D+00 E= 1.167077D+00
MO Center= -1.2D+00, 6.5D-02, -1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.755900 5 C s 39 -13.926003 2 N s
285 -10.284522 11 N s 165 -9.522609 7 C s
136 8.279938 6 C s 110 -8.007765 5 C pz
227 -7.441040 9 C s 252 6.770238 10 C s
169 -6.615820 7 C s 143 6.269661 6 C pz
Vector 192 Occ=0.000000D+00 E= 1.171974D+00
MO Center= 2.7D-01, 3.0D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.063775 7 C s 227 -21.707302 9 C s
223 14.337984 9 C s 43 12.729979 2 N s
136 -12.658189 6 C s 200 -9.116447 8 C py
109 8.080894 5 C py 343 7.099063 13 O s
72 -6.920020 3 O s 199 6.803388 8 C px
Vector 193 Occ=0.000000D+00 E= 1.178973D+00
MO Center= -2.3D-01, 5.2D-01, -7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.261178 7 C s 227 -21.686996 9 C s
252 11.205753 10 C s 200 -10.907726 8 C py
165 -8.448212 7 C s 199 6.770573 8 C px
226 6.578282 9 C pz 230 -6.523181 9 C pz
194 -5.894047 8 C s 223 -5.583433 9 C s
Vector 194 Occ=0.000000D+00 E= 1.193661D+00
MO Center= 2.5D-01, -6.2D-02, 2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.145097 7 C s 252 -15.168056 10 C s
136 -13.177802 6 C s 223 11.851264 9 C s
43 9.709747 2 N s 227 -8.399212 9 C s
139 -6.643259 6 C pz 285 -5.827196 11 N s
169 5.603349 7 C s 168 -5.479724 7 C pz
Vector 195 Occ=0.000000D+00 E= 1.201746D+00
MO Center= 5.7D-01, -1.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.099496 7 C s 285 16.159150 11 N s
111 -12.833708 5 C s 136 -11.728059 6 C s
107 8.721728 5 C s 343 -7.287221 13 O s
143 -7.050131 6 C pz 227 -6.708354 9 C s
72 -6.011075 3 O s 223 5.474244 9 C s
Vector 196 Occ=0.000000D+00 E= 1.206943D+00
MO Center= -4.4D-01, -5.9D-02, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 23.391736 5 C s 227 -18.908996 9 C s
43 -18.604072 2 N s 68 -9.778768 3 O s
72 9.508665 3 O s 223 8.989668 9 C s
172 8.778315 7 C pz 142 8.727522 6 C py
14 7.143351 1 O s 200 -6.667899 8 C py
Vector 197 Occ=0.000000D+00 E= 1.209968D+00
MO Center= 9.5D-02, 1.5D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.688863 5 C s 227 -7.276031 9 C s
43 -5.098030 2 N s 223 3.522932 9 C s
170 3.457250 7 C px 68 -3.311179 3 O s
200 -3.213800 8 C py 72 3.114026 3 O s
343 3.109212 13 O s 142 3.031944 6 C py
Vector 198 Occ=0.000000D+00 E= 1.216270D+00
MO Center= 5.4D-01, 1.5D+00, 1.6D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.921933 9 C s 169 -16.687693 7 C s
200 13.051424 8 C py 43 9.400964 2 N s
223 -8.774730 9 C s 111 -8.666306 5 C s
194 8.260940 8 C s 199 -7.806559 8 C px
107 -7.431533 5 C s 14 -6.239819 1 O s
Vector 199 Occ=0.000000D+00 E= 1.238952D+00
MO Center= -5.7D-01, 1.0D-01, -6.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.961865 6 C s 223 -12.800395 9 C s
72 12.011235 3 O s 165 -11.100757 7 C s
68 -9.206849 3 O s 109 -8.046211 5 C py
255 6.862021 10 C pz 14 -5.837640 1 O s
45 -5.528179 2 N py 253 5.133092 10 C px
Vector 200 Occ=0.000000D+00 E= 1.242651D+00
MO Center= -4.9D-01, 6.6D-01, -2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.327500 5 C s 136 -7.795432 6 C s
252 -7.212905 10 C s 109 6.738475 5 C py
138 6.481605 6 C py 285 -5.258390 11 N s
169 4.940913 7 C s 368 -4.154585 14 O s
197 4.126460 8 C pz 165 4.026849 7 C s
Vector 201 Occ=0.000000D+00 E= 1.250783D+00
MO Center= 8.8D-01, -8.4D-02, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.542048 12 O s 343 -10.490047 13 O s
286 -6.021828 11 N px 310 -5.469830 12 O s
339 4.896718 13 O s 288 3.817759 11 N pz
287 -2.503784 11 N py 315 -2.059071 12 O px
136 -1.844919 6 C s 165 1.827802 7 C s
Vector 202 Occ=0.000000D+00 E= 1.262305D+00
MO Center= -2.0D-01, 3.0D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.388382 9 C s 223 19.211803 9 C s
252 -17.987920 10 C s 169 -16.245505 7 C s
194 -16.276124 8 C s 107 13.344893 5 C s
200 9.649528 8 C py 14 -9.089891 1 O s
72 9.125158 3 O s 10 9.006293 1 O s
Vector 203 Occ=0.000000D+00 E= 1.277946D+00
MO Center= -6.4D-01, -1.8D-01, -9.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.972728 5 C s 136 -17.481267 6 C s
43 -13.427655 2 N s 194 -12.780094 8 C s
14 12.653404 1 O s 111 12.040675 5 C s
169 -10.187866 7 C s 165 9.231351 7 C s
10 -9.051264 1 O s 138 9.076971 6 C py
Vector 204 Occ=0.000000D+00 E= 1.300190D+00
MO Center= 7.2D-01, -8.6D-04, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.490720 13 O s 310 -6.765087 12 O s
343 -4.692119 13 O s 282 4.362018 11 N px
314 3.258136 12 O s 284 -3.199522 11 N pz
286 -2.278317 11 N px 283 2.242930 11 N py
111 -2.147870 5 C s 107 2.053039 5 C s
Vector 205 Occ=0.000000D+00 E= 1.314541D+00
MO Center= -8.7D-01, -5.4D-02, -1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 17.322198 5 C s 252 -14.345289 10 C s
43 9.987050 2 N s 109 -6.970742 5 C py
136 -6.720413 6 C s 72 -6.457765 3 O s
139 -6.113628 6 C pz 254 -5.918713 10 C py
227 5.876088 9 C s 114 5.691454 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.316169D+00
MO Center= -3.5D-01, 1.3D-01, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.924068 7 C s 107 5.796134 5 C s
252 -5.511154 10 C s 223 3.925777 9 C s
139 -3.619706 6 C pz 136 -3.494190 6 C s
196 2.803794 8 C py 109 -2.693961 5 C py
110 2.695571 5 C pz 169 -2.684508 7 C s
Vector 207 Occ=0.000000D+00 E= 1.319475D+00
MO Center= -4.2D-01, 4.8D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.275633 10 C s 223 -11.556566 9 C s
165 -10.738813 7 C s 107 -9.268279 5 C s
110 -8.683605 5 C pz 368 8.240982 14 O s
197 -7.791119 8 C pz 111 -7.351564 5 C s
39 -6.926755 2 N s 108 -6.679903 5 C px
Vector 208 Occ=0.000000D+00 E= 1.327538D+00
MO Center= -2.5D-01, 4.4D-01, -8.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 16.318976 11 N s 169 15.481244 7 C s
165 -15.276272 7 C s 136 15.038018 6 C s
107 -12.080997 5 C s 111 -12.067217 5 C s
255 -7.186506 10 C pz 139 6.066563 6 C pz
167 5.732367 7 C py 225 -5.733154 9 C py
Vector 209 Occ=0.000000D+00 E= 1.336756D+00
MO Center= -4.1D-01, 5.0D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 21.689310 10 C s 223 -17.571999 9 C s
107 -12.213051 5 C s 227 -8.205864 9 C s
226 7.522339 9 C pz 254 6.789840 10 C py
165 5.707484 7 C s 224 5.672734 9 C px
169 5.467935 7 C s 255 5.459303 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.355229D+00
MO Center= -2.7D-01, 2.0D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.991145 5 C s 194 11.870995 8 C s
136 -10.489194 6 C s 252 -10.423653 10 C s
109 9.969255 5 C py 169 8.788729 7 C s
223 -8.399588 9 C s 226 -8.414056 9 C pz
255 -7.700919 10 C pz 138 7.454113 6 C py
Vector 211 Occ=0.000000D+00 E= 1.379605D+00
MO Center= -8.1D-01, 1.4D+00, -3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 22.005419 8 C s 227 17.411345 9 C s
252 16.042708 10 C s 223 -14.752520 9 C s
165 -13.525091 7 C s 111 -12.063102 5 C s
107 -10.437660 5 C s 285 -8.916191 11 N s
197 -8.440974 8 C pz 200 8.254729 8 C py
Vector 212 Occ=0.000000D+00 E= 1.405391D+00
MO Center= -2.0D-02, 5.3D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.562352 8 C py 225 11.902659 9 C py
168 -8.745436 7 C pz 109 -8.402225 5 C py
195 -8.310846 8 C px 252 -8.202655 10 C s
166 -7.809916 7 C px 107 7.494086 5 C s
255 7.531227 10 C pz 226 7.211261 9 C pz
Vector 213 Occ=0.000000D+00 E= 1.408293D+00
MO Center= 4.0D-01, -4.0D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.641813 10 C s 169 -12.975626 7 C s
111 9.592996 5 C s 107 -7.974790 5 C s
194 -7.675186 8 C s 223 6.711919 9 C s
109 6.191005 5 C py 197 5.812014 8 C pz
108 -5.767798 5 C px 368 -5.418228 14 O s
Vector 214 Occ=0.000000D+00 E= 1.413239D+00
MO Center= -5.3D-01, -1.6D-01, -7.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.070047 10 C s 165 2.939356 7 C s
225 -2.848125 9 C py 196 -2.500405 8 C py
136 -2.392271 6 C s 111 -2.099147 5 C s
169 2.018026 7 C s 343 -1.816253 13 O s
195 1.666214 8 C px 314 1.447517 12 O s
Vector 215 Occ=0.000000D+00 E= 1.422729D+00
MO Center= 7.0D-01, -3.2D-01, 6.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.963080 5 C s 223 3.970075 9 C s
252 -3.174355 10 C s 227 -2.971516 9 C s
310 -2.362222 12 O s 285 -2.344229 11 N s
194 -2.322612 8 C s 136 -2.286637 6 C s
171 -1.859649 7 C py 142 1.743676 6 C py
Vector 216 Occ=0.000000D+00 E= 1.429883D+00
MO Center= 1.6D-01, 6.1D-01, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.982386 7 C s 136 -12.285019 6 C s
194 -11.298728 8 C s 227 9.680132 9 C s
285 9.486441 11 N s 169 -8.316018 7 C s
196 6.692282 8 C py 139 -6.025053 6 C pz
168 -6.010175 7 C pz 225 5.063255 9 C py
Vector 217 Occ=0.000000D+00 E= 1.443800D+00
MO Center= 8.5D-02, 4.6D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -27.569344 9 C s 136 26.820724 6 C s
194 26.835009 8 C s 165 -24.001566 7 C s
107 -21.365351 5 C s 252 20.541940 10 C s
167 9.154374 7 C py 109 -7.210292 5 C py
110 -7.049236 5 C pz 190 -6.246179 8 C s
Vector 218 Occ=0.000000D+00 E= 1.466937D+00
MO Center= 7.6D-01, -7.9D-02, 1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.717563 13 O s 111 3.103024 5 C s
223 -2.892602 9 C s 194 2.812604 8 C s
136 2.715825 6 C s 252 2.652292 10 C s
314 -2.492002 12 O s 169 -2.447369 7 C s
286 2.375349 11 N px 285 -1.937337 11 N s
Vector 219 Occ=0.000000D+00 E= 1.477591D+00
MO Center= -3.2D-01, 6.1D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.361365 5 C s 169 -10.122675 7 C s
107 8.868224 5 C s 196 -8.066704 8 C py
138 6.410702 6 C py 171 6.372247 7 C py
229 6.098950 9 C py 172 5.807654 7 C pz
168 5.720378 7 C pz 368 5.399629 14 O s
Vector 220 Occ=0.000000D+00 E= 1.498123D+00
MO Center= -4.1D-01, -4.8D-01, -8.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.789338 7 C s 111 -1.340616 5 C s
229 -0.955656 9 C py 171 -0.904375 7 C py
223 0.863964 9 C s 165 -0.809490 7 C s
228 -0.795255 9 C px 196 0.777644 8 C py
199 0.774072 8 C px 126 -0.747011 5 C dzz
Vector 221 Occ=0.000000D+00 E= 1.516853D+00
MO Center= -8.8D-01, 9.7D-01, -6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 20.956219 7 C s 194 -17.715559 8 C s
136 -16.714334 6 C s 223 13.165048 9 C s
107 10.870442 5 C s 252 -9.612646 10 C s
111 -9.260064 5 C s 227 8.912631 9 C s
142 -7.728196 6 C py 197 6.908506 8 C pz
Vector 222 Occ=0.000000D+00 E= 1.527095D+00
MO Center= -1.4D-01, -4.4D-01, -4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.335613 7 C s 227 -12.061175 9 C s
194 11.638881 8 C s 281 -9.169619 11 N s
225 -9.002733 9 C py 223 -8.583421 9 C s
111 -8.125825 5 C s 165 -7.859361 7 C s
258 7.336211 10 C py 113 -6.278244 5 C py
Vector 223 Occ=0.000000D+00 E= 1.543997D+00
MO Center= 2.2D-01, -3.2D-01, 2.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.959170 8 C s 223 -3.365370 9 C s
281 -3.242089 11 N s 111 2.718288 5 C s
368 2.656338 14 O s 197 -2.436106 8 C pz
226 2.263587 9 C pz 282 2.088289 11 N px
224 2.019639 9 C px 195 -1.799891 8 C px
Vector 224 Occ=0.000000D+00 E= 1.551320D+00
MO Center= -1.6D-01, -2.4D-02, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.992679 5 C s 169 -8.330496 7 C s
194 8.335026 8 C s 281 -8.204937 11 N s
226 7.801173 9 C pz 197 -7.481407 8 C pz
368 7.258931 14 O s 107 6.900019 5 C s
224 6.318244 9 C px 195 -5.466221 8 C px
Vector 225 Occ=0.000000D+00 E= 1.621491D+00
MO Center= -1.5D+00, -3.5D-01, -2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.682942 9 C s 111 1.318882 5 C s
227 -1.132402 9 C s 40 0.993075 2 N px
252 -0.895802 10 C s 107 0.853569 5 C s
126 -0.820908 5 C dzz 136 -0.814172 6 C s
123 0.800742 5 C dxz 44 -0.786511 2 N px
Vector 226 Occ=0.000000D+00 E= 1.622246D+00
MO Center= 7.7D-01, 1.8D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 15.812178 9 C s 227 -11.070029 9 C s
252 -10.006839 10 C s 111 8.751030 5 C s
107 6.878003 5 C s 194 -5.777004 8 C s
136 -5.373772 6 C s 200 -5.029161 8 C py
165 4.735823 7 C s 172 4.531116 7 C pz
Vector 227 Occ=0.000000D+00 E= 1.632715D+00
MO Center= -2.4D-01, 5.7D-02, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.374477 7 C s 225 -4.702993 9 C py
42 3.889624 2 N pz 110 3.772112 5 C pz
252 -3.696503 10 C s 196 -3.641607 8 C py
111 -3.460214 5 C s 72 3.194090 3 O s
167 3.004366 7 C py 39 2.913626 2 N s
Vector 228 Occ=0.000000D+00 E= 1.674300D+00
MO Center= -3.0D-01, 2.8D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -8.631742 9 C s 111 8.378871 5 C s
39 8.116774 2 N s 136 -7.096390 6 C s
109 5.911456 5 C py 172 4.940967 7 C pz
165 4.737150 7 C s 68 4.368254 3 O s
142 4.110673 6 C py 200 -4.126096 8 C py
Vector 229 Occ=0.000000D+00 E= 1.687799D+00
MO Center= 2.5D-01, -1.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -10.052381 11 N s 194 9.600993 8 C s
165 -8.627080 7 C s 108 6.364607 5 C px
110 6.320563 5 C pz 226 5.685756 9 C pz
41 5.448705 2 N py 169 5.201041 7 C s
197 -4.846531 8 C pz 195 -4.805159 8 C px
Vector 230 Occ=0.000000D+00 E= 1.704290D+00
MO Center= 3.2D-01, 1.3D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.192155 9 C s 165 12.344617 7 C s
252 -12.289990 10 C s 281 11.803625 11 N s
194 -10.017681 8 C s 197 8.628817 8 C pz
224 -7.870813 9 C px 226 -7.152847 9 C pz
368 -6.667599 14 O s 169 -6.192586 7 C s
Vector 231 Occ=0.000000D+00 E= 1.716278D+00
MO Center= 1.7D+00, -9.7D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.092422 11 N px 310 -3.034938 12 O s
339 2.876487 13 O s 284 -2.589527 11 N pz
194 -1.600880 8 C s 283 1.476293 11 N py
108 -1.263796 5 C px 168 1.210320 7 C pz
224 -1.179636 9 C px 195 1.154164 8 C px
Vector 232 Occ=0.000000D+00 E= 1.739038D+00
MO Center= 2.1D-01, -4.2D-01, 6.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.079735 2 N s 136 -6.494063 6 C s
110 5.960835 5 C pz 224 4.986343 9 C px
226 4.941921 9 C pz 42 4.836625 2 N pz
281 -4.467478 11 N s 197 -3.833569 8 C pz
41 3.577319 2 N py 168 -3.335893 7 C pz
Vector 233 Occ=0.000000D+00 E= 1.771488D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.537808 8 C dyz 252 1.501442 10 C s
343 1.481870 13 O s 209 -1.261659 8 C dxy
238 -1.222903 9 C dxy 286 1.114932 11 N px
208 1.026362 8 C dxx 239 -1.012607 9 C dxz
179 1.003896 7 C dxx 223 -0.919229 9 C s
Vector 234 Occ=0.000000D+00 E= 1.791101D+00
MO Center= 2.6D-02, 1.4D-01, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 10.541776 5 C py 136 -10.344501 6 C s
281 -9.182432 11 N s 285 8.966948 11 N s
225 -8.178810 9 C py 169 6.164442 7 C s
111 -5.696753 5 C s 138 5.255719 6 C py
255 -5.278862 10 C pz 196 -5.103928 8 C py
Vector 235 Occ=0.000000D+00 E= 1.803439D+00
MO Center= -6.4D-02, -6.1D-01, -4.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.583580 10 C s 223 -9.389282 9 C s
165 -7.506776 7 C s 285 -7.133292 11 N s
194 6.993423 8 C s 107 -6.773668 5 C s
197 -6.064493 8 C pz 169 6.002015 7 C s
108 -5.834967 5 C px 254 5.694466 10 C py
Vector 236 Occ=0.000000D+00 E= 1.819463D+00
MO Center= 3.1D-01, -4.7D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.709502 8 C s 223 -12.870844 9 C s
225 -9.725225 9 C py 39 7.376850 2 N s
196 -7.276124 8 C py 281 -6.660367 11 N s
165 -6.086042 7 C s 197 -5.517106 8 C pz
107 -4.745344 5 C s 224 4.186906 9 C px
Vector 237 Occ=0.000000D+00 E= 1.848648D+00
MO Center= -8.7D-01, -1.0D-01, -1.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.619039 2 N s 252 -6.091778 10 C s
226 -5.255958 9 C pz 225 -4.913091 9 C py
255 -4.666723 10 C pz 72 -3.732561 3 O s
110 3.680535 5 C pz 43 3.514664 2 N s
109 2.860277 5 C py 196 -2.837841 8 C py
Vector 238 Occ=0.000000D+00 E= 1.885048D+00
MO Center= -6.2D-01, 1.1D+00, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.391577 2 N s 136 7.688920 6 C s
165 -7.207466 7 C s 194 6.321716 8 C s
225 -5.981659 9 C py 107 -5.396842 5 C s
169 -5.234170 7 C s 196 -4.507186 8 C py
168 4.107187 7 C pz 111 3.997049 5 C s
Vector 239 Occ=0.000000D+00 E= 1.905245D+00
MO Center= 1.2D-01, -2.6D-01, -7.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 12.714238 10 C s 39 9.681764 2 N s
107 -7.589240 5 C s 226 6.926378 9 C pz
111 6.885643 5 C s 223 -6.025569 9 C s
281 -5.108097 11 N s 285 4.817013 11 N s
227 -4.573428 9 C s 224 3.652290 9 C px
Vector 240 Occ=0.000000D+00 E= 1.939964D+00
MO Center= 3.5D-01, -1.3D-01, 3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.589296 2 N s 111 5.484634 5 C s
169 -4.300968 7 C s 226 3.392607 9 C pz
285 -3.110407 11 N s 252 2.700772 10 C s
107 -2.622934 5 C s 270 2.526101 10 C dyz
196 2.259793 8 C py 219 -2.220863 9 C s
Vector 241 Occ=0.000000D+00 E= 1.966190D+00
MO Center= 1.1D+00, 2.5D-01, 1.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.975782 11 N dxx 299 0.979504 11 N dyz
209 0.834380 8 C dxy 210 0.777803 8 C dxz
252 -0.751549 10 C s 326 0.719162 12 O dxz
226 -0.712437 9 C pz 325 -0.686040 12 O dxy
387 -0.646186 14 O dzz 355 -0.637443 13 O dxz
Vector 242 Occ=0.000000D+00 E= 1.988818D+00
MO Center= 2.7D-01, 4.2D-01, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.126186 10 C s 165 9.876115 7 C s
223 9.293228 9 C s 136 -7.770154 6 C s
107 6.872771 5 C s 110 5.080113 5 C pz
197 4.991932 8 C pz 281 -4.899179 11 N s
194 -4.743823 8 C s 139 -4.399262 6 C pz
Vector 243 Occ=0.000000D+00 E= 2.007745D+00
MO Center= -1.5D+00, -3.8D-01, -2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.062616 2 N dzz 86 -0.983851 3 O dyz
122 -0.966315 5 C dxy 53 -0.955687 2 N dxx
69 -0.843939 3 O px 112 0.774276 5 C px
82 -0.761378 3 O dxx 83 0.757800 3 O dxy
123 -0.721902 5 C dxz 44 -0.716666 2 N px
Vector 244 Occ=0.000000D+00 E= 2.045148D+00
MO Center= -1.5D-01, 2.5D-02, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.481360 5 C s 126 -5.729970 5 C dzz
389 -5.690003 15 H s 43 -5.362068 2 N s
269 4.715076 10 C dyy 409 -4.737581 17 H s
123 -4.403559 5 C dxz 125 -4.161985 5 C dyz
154 -4.161428 6 C dyz 136 -4.103045 6 C s
Vector 245 Occ=0.000000D+00 E= 2.102525D+00
MO Center= -7.1D-01, -5.5D-02, -9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.535138 2 N s 68 -5.945231 3 O s
227 -5.176714 9 C s 389 4.760897 15 H s
182 4.493691 7 C dyy 399 -4.283757 16 H s
252 -4.232757 10 C s 132 -4.040203 6 C s
161 3.744337 7 C s 111 3.598787 5 C s
Vector 246 Occ=0.000000D+00 E= 2.110798D+00
MO Center= 9.0D-01, -1.8D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.430686 11 N dxy 299 -1.220642 11 N dyz
325 1.056745 12 O dxy 237 -0.939836 9 C dxx
213 -0.875729 8 C dzz 339 0.850956 13 O s
298 0.790230 11 N dyy 242 0.781941 9 C dzz
267 -0.778209 10 C dxy 310 -0.769165 12 O s
Vector 247 Occ=0.000000D+00 E= 2.119314D+00
MO Center= -9.6D-01, -8.0D-01, -1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.418653 2 N dxy 57 -1.298797 2 N dyz
25 1.197374 1 O dxy 28 -0.763975 1 O dyz
53 -0.744749 2 N dxx 121 0.686086 5 C dxx
125 0.685671 5 C dyz 11 0.667168 1 O px
56 0.634225 2 N dyy 26 0.630567 1 O dxz
Vector 248 Occ=0.000000D+00 E= 2.153426D+00
MO Center= -8.8D-02, 2.1D-01, -1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.750845 11 N s 182 4.635153 7 C dyy
399 -4.535328 16 H s 165 -4.108905 7 C s
389 4.103191 15 H s 161 3.756597 7 C s
227 -3.646983 9 C s 169 3.588068 7 C s
409 -3.509345 17 H s 136 3.222664 6 C s
Vector 249 Occ=0.000000D+00 E= 2.190694D+00
MO Center= 6.0D-01, -4.1D-01, 6.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 11.232279 10 C s 223 -8.551455 9 C s
39 -6.457330 2 N s 409 5.542416 17 H s
107 -5.305971 5 C s 269 -5.142439 10 C dyy
110 -4.560764 5 C pz 125 4.329671 5 C dyz
254 4.330725 10 C py 43 3.927936 2 N s
Vector 250 Occ=0.000000D+00 E= 2.201597D+00
MO Center= 1.3D+00, -2.5D-01, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.041161 10 C s 223 1.920129 9 C s
209 1.381427 8 C dxy 237 -1.300113 9 C dxx
300 1.229161 11 N dzz 238 1.215163 9 C dxy
326 -1.194337 12 O dxz 310 -1.172687 12 O s
297 -1.147730 11 N dxz 339 1.081861 13 O s
Vector 251 Occ=0.000000D+00 E= 2.229358D+00
MO Center= 9.6D-01, -4.8D-01, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.414565 5 C s 39 7.733460 2 N s
281 6.676735 11 N s 169 -5.366059 7 C s
285 4.642806 11 N s 194 4.505369 8 C s
227 -4.147051 9 C s 295 -3.793697 11 N dxx
229 3.495870 9 C py 172 3.362451 7 C pz
Vector 252 Occ=0.000000D+00 E= 2.244114D+00
MO Center= -1.8D+00, 3.0D-02, -2.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 6.697115 4 H s 68 -4.283785 3 O s
71 3.244389 3 O pz 223 -3.118915 9 C s
389 -3.116510 15 H s 132 2.940125 6 C s
281 -2.670829 11 N s 194 2.575969 8 C s
72 2.498777 3 O s 399 2.375720 16 H s
Vector 253 Occ=0.000000D+00 E= 2.341819D+00
MO Center= -1.7D+00, 1.7D-01, -2.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.771619 3 O s 111 10.835328 5 C s
169 -7.922762 7 C s 39 -6.792312 2 N s
43 6.148622 2 N s 72 -5.475545 3 O s
389 4.902500 15 H s 70 -4.526243 3 O py
142 4.355668 6 C py 182 4.101780 7 C dyy
Vector 254 Occ=0.000000D+00 E= 2.398090D+00
MO Center= 2.3D-01, -1.0D-01, 8.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.573995 5 C s 136 -6.286964 6 C s
227 -5.556992 9 C s 165 5.487199 7 C s
154 -5.161702 6 C dyz 399 5.117790 16 H s
241 5.033618 9 C dyz 339 4.874583 13 O s
209 4.519870 8 C dxy 107 4.305696 5 C s
Vector 255 Occ=0.000000D+00 E= 2.402224D+00
MO Center= 1.5D+00, -5.8D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.034740 12 O s 111 5.252077 5 C s
282 -4.274717 11 N px 339 -3.985332 13 O s
136 -3.477046 6 C s 311 -3.274376 12 O px
227 -3.120328 9 C s 165 3.069139 7 C s
399 3.038341 16 H s 154 -3.019847 6 C dyz
Vector 256 Occ=0.000000D+00 E= 2.433511D+00
MO Center= -1.0D+00, -1.3D+00, -2.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.130156 1 O s 41 6.860554 2 N py
111 6.145659 5 C s 12 5.271090 1 O py
39 -5.006690 2 N s 169 -4.739667 7 C s
72 -3.876927 3 O s 252 -3.826613 10 C s
109 -3.694543 5 C py 43 3.040701 2 N s
Vector 257 Occ=0.000000D+00 E= 2.479006D+00
MO Center= 1.1D+00, 2.1D-01, 1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.368930 14 O s 227 6.669790 9 C s
107 4.257241 5 C s 197 -4.227020 8 C pz
136 -3.792270 6 C s 310 -3.509869 12 O s
339 -3.389962 13 O s 224 3.060395 9 C px
389 -2.971714 15 H s 154 -2.947635 6 C dyz
Vector 258 Occ=0.000000D+00 E= 2.512631D+00
MO Center= 6.4D-01, 3.3D-02, 8.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.743065 11 N s 212 -5.126316 8 C dyz
241 -4.200616 9 C dyz 339 4.210138 13 O s
136 4.034940 6 C s 310 4.012979 12 O s
368 4.027308 14 O s 223 -3.638307 9 C s
209 -3.461074 8 C dxy 281 -3.443745 11 N s
Vector 259 Occ=0.000000D+00 E= 2.539821D+00
MO Center= -7.0D-02, 5.2D-01, 2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.607224 12 O s 339 -2.282535 13 O s
282 -2.188943 11 N px 284 1.409252 11 N pz
311 -1.256746 12 O px 169 -1.134901 7 C s
341 -0.875824 13 O py 342 0.811360 13 O pz
165 0.796764 7 C s 283 -0.762670 11 N py
Vector 260 Occ=0.000000D+00 E= 2.558129D+00
MO Center= 7.8D-01, 1.2D+00, 1.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.724791 7 C s 227 -9.209481 9 C s
165 -8.280365 7 C s 368 7.000357 14 O s
285 5.175238 11 N s 197 -5.086291 8 C pz
281 -4.933174 11 N s 200 -4.723972 8 C py
111 -4.696367 5 C s 136 4.689443 6 C s
Vector 261 Occ=0.000000D+00 E= 2.573473D+00
MO Center= -1.2D+00, -4.4D-01, -1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.638432 3 O s 43 8.452789 2 N s
39 5.912530 2 N s 285 -5.121360 11 N s
169 -3.612164 7 C s 46 -3.544462 2 N pz
194 3.508756 8 C s 111 3.369185 5 C s
44 -3.330363 2 N px 114 3.327154 5 C pz
Vector 262 Occ=0.000000D+00 E= 2.579793D+00
MO Center= 1.3D+00, -3.5D-01, 1.4D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 12.185385 9 C s 252 -9.596882 10 C s
285 7.699017 11 N s 368 -6.412649 14 O s
111 -4.747860 5 C s 194 -4.424564 8 C s
165 4.370884 7 C s 39 4.218862 2 N s
212 4.189719 8 C dyz 226 -4.017214 9 C pz
Vector 263 Occ=0.000000D+00 E= 2.637499D+00
MO Center= -7.8D-01, -4.4D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.491084 3 O s 136 -5.376148 6 C s
72 -4.890371 3 O s 409 4.522973 17 H s
269 -4.297461 10 C dyy 165 4.139744 7 C s
132 3.996111 6 C s 123 3.948616 5 C dxz
43 3.749548 2 N s 57 -3.680343 2 N dyz
Vector 264 Occ=0.000000D+00 E= 2.704756D+00
MO Center= -7.1D-01, 1.2D+00, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.890915 7 C px 104 0.832828 5 C px
164 0.670524 7 C pz 158 0.659743 7 C px
106 -0.615300 5 C pz 100 -0.581947 5 C px
160 -0.491419 7 C pz 133 -0.480408 6 C px
151 0.473746 6 C dxy 102 0.440239 5 C pz
Vector 265 Occ=0.000000D+00 E= 2.733806D+00
MO Center= -6.0D-01, 6.5D-01, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.940258 6 C px 249 -0.769953 10 C px
135 -0.706302 6 C pz 129 -0.665211 6 C px
343 0.646396 13 O s 251 0.594929 10 C pz
245 0.555425 10 C px 131 0.498266 6 C pz
122 -0.458095 5 C dxy 162 -0.442115 7 C px
Vector 266 Occ=0.000000D+00 E= 2.737805D+00
MO Center= -2.0D+00, -1.3D-01, -2.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.460917 3 O s 43 -8.167813 2 N s
111 5.658421 5 C s 39 -5.515859 2 N s
45 -4.711923 2 N py 227 -4.728042 9 C s
44 3.640382 2 N px 259 3.633096 10 C pz
114 -3.422079 5 C pz 136 3.309800 6 C s
Vector 267 Occ=0.000000D+00 E= 2.782008D+00
MO Center= 1.2D-01, 4.4D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.991436 13 O s 191 0.909940 8 C px
314 -0.771212 12 O s 220 0.696319 9 C px
112 0.687658 5 C px 193 -0.674018 8 C pz
257 -0.639173 10 C px 286 0.613830 11 N px
187 -0.606429 8 C px 228 0.596763 9 C px
Vector 268 Occ=0.000000D+00 E= 2.832236D+00
MO Center= 3.0D-01, 4.8D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.841463 9 C px 286 0.758280 11 N px
314 -0.732514 12 O s 191 -0.703391 8 C px
310 0.693413 12 O s 339 -0.650976 13 O s
222 -0.640077 9 C pz 249 0.609381 10 C px
282 -0.598683 11 N px 288 -0.599819 11 N pz
Vector 269 Occ=0.000000D+00 E= 2.852784D+00
MO Center= -8.7D-01, 1.5D+00, -3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.769470 2 N s 227 -5.689233 9 C s
111 5.583266 5 C s 389 -4.359260 15 H s
110 3.978903 5 C pz 223 -3.540530 9 C s
399 -3.426134 16 H s 196 -3.404255 8 C py
194 3.183015 8 C s 368 3.155884 14 O s
Vector 270 Occ=0.000000D+00 E= 2.913665D+00
MO Center= -2.9D-01, 8.5D-01, 7.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.054099 9 C s 169 -8.602060 7 C s
72 5.249944 3 O s 200 4.141248 8 C py
45 -3.686505 2 N py 14 -2.987472 1 O s
170 -2.649405 7 C px 199 -2.593760 8 C px
172 -2.471680 7 C pz 44 2.441707 2 N px
Vector 271 Occ=0.000000D+00 E= 2.932855D+00
MO Center= -1.9D-01, 5.6D-02, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.399525 10 C s 254 6.227690 10 C py
223 -6.145080 9 C s 409 4.718788 17 H s
281 -4.334930 11 N s 111 -4.061323 5 C s
165 3.867331 7 C s 14 -3.542938 1 O s
167 -3.298946 7 C py 399 3.190485 16 H s
Vector 272 Occ=0.000000D+00 E= 2.984049D+00
MO Center= -3.2D-01, 6.3D-01, -7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.153210 13 O s 111 0.875662 5 C s
227 -0.682605 9 C s 285 -0.639692 11 N s
286 0.517666 11 N px 252 0.505434 10 C s
223 -0.437691 9 C s 145 0.430399 6 C dxy
170 0.415731 7 C px 119 0.403022 5 C dyz
Vector 273 Occ=0.000000D+00 E= 3.016538D+00
MO Center= -1.9D-01, 6.4D-01, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.797333 13 O s 314 -1.472591 12 O s
282 0.990029 11 N px 286 0.955529 11 N px
284 -0.698892 11 N pz 191 0.672804 8 C px
288 -0.669433 11 N pz 311 0.586088 12 O px
162 -0.570748 7 C px 104 -0.547078 5 C px
Vector 274 Occ=0.000000D+00 E= 3.067440D+00
MO Center= -1.4D-01, 7.5D-01, 2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -3.279657 13 O s 314 3.042765 12 O s
339 1.912011 13 O s 286 -1.896079 11 N px
310 -1.686919 12 O s 288 1.341388 11 N pz
287 -0.907564 11 N py 220 -0.779229 9 C px
222 0.608186 9 C pz 353 -0.604861 13 O dxx
Vector 275 Occ=0.000000D+00 E= 3.093267D+00
MO Center= -1.3D+00, 1.3D-01, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.390536 2 N s 72 -13.023955 3 O s
111 -10.143263 5 C s 68 9.738701 3 O s
169 7.498795 7 C s 143 -3.598402 6 C pz
107 3.520012 5 C s 44 -3.103576 2 N px
114 2.704989 5 C pz 39 2.651460 2 N s
Vector 276 Occ=0.000000D+00 E= 3.120477D+00
MO Center= -1.3D+00, -8.5D-01, -2.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.981087 1 O s 10 -10.962327 1 O s
72 -10.978502 3 O s 45 8.715081 2 N py
68 8.087182 3 O s 227 -5.375628 9 C s
252 5.380357 10 C s 43 -5.017997 2 N s
169 4.573056 7 C s 44 -4.374450 2 N px
Vector 277 Occ=0.000000D+00 E= 3.130755D+00
MO Center= 6.0D-01, -6.9D-01, 7.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.319451 9 C s 111 13.228816 5 C s
339 -6.103531 13 O s 142 5.845109 6 C py
172 5.821859 7 C pz 343 5.387483 13 O s
14 5.351970 1 O s 200 -5.129489 8 C py
43 -4.626720 2 N s 170 4.620492 7 C px
Vector 278 Occ=0.000000D+00 E= 3.138324D+00
MO Center= 5.9D-01, 4.6D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.772341 8 C s 368 6.894908 14 O s
111 5.759782 5 C s 285 -5.376353 11 N s
339 -4.678274 13 O s 165 -4.541748 7 C s
310 -4.424995 12 O s 197 -4.126885 8 C pz
227 -4.005657 9 C s 343 3.952693 13 O s
Vector 279 Occ=0.000000D+00 E= 3.140445D+00
MO Center= 1.8D+00, -9.5D-01, 1.5D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.843468 12 O s 343 -9.647149 13 O s
310 -9.159920 12 O s 339 7.874793 13 O s
286 -5.409178 11 N px 288 3.882344 11 N pz
287 -2.486399 11 N py 327 2.242597 12 O dyy
329 2.252564 12 O dzz 324 2.230293 12 O dxx
Vector 280 Occ=0.000000D+00 E= 3.170554D+00
MO Center= 2.4D-01, 8.6D-01, 8.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -10.277505 14 O s 165 10.150120 7 C s
227 9.968429 9 C s 252 -8.732600 10 C s
223 8.117707 9 C s 136 -6.349207 6 C s
111 -6.094333 5 C s 43 5.997876 2 N s
194 -5.927461 8 C s 107 5.839676 5 C s
Vector 281 Occ=0.000000D+00 E= 3.207988D+00
MO Center= 8.8D-02, 6.2D-01, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -6.527240 9 C s 223 6.100586 9 C s
368 -5.218389 14 O s 252 -5.011265 10 C s
169 4.338468 7 C s 165 3.893442 7 C s
39 3.695133 2 N s 200 -3.269923 8 C py
107 2.977978 5 C s 110 2.936116 5 C pz
Vector 282 Occ=0.000000D+00 E= 3.219536D+00
MO Center= -8.6D-02, 5.7D-02, -8.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -2.827337 13 O s 310 2.720888 12 O s
343 1.961155 13 O s 314 -1.755481 12 O s
282 -1.006557 11 N px 286 0.810216 11 N px
261 0.794205 10 C dxy 284 0.653140 11 N pz
267 -0.648514 10 C dxy 264 -0.597303 10 C dyz
Vector 283 Occ=0.000000D+00 E= 3.228533D+00
MO Center= -2.2D-01, 9.7D-01, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.031712 2 N s 111 -5.908152 5 C s
194 4.824914 8 C s 136 -4.756315 6 C s
252 -4.384420 10 C s 72 -4.321584 3 O s
368 3.716815 14 O s 14 -3.355813 1 O s
68 3.169561 3 O s 114 3.082474 5 C pz
Vector 284 Occ=0.000000D+00 E= 3.239997D+00
MO Center= -1.9D-01, 1.0D+00, 3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.822508 5 C s 169 -3.293791 7 C s
43 -2.694805 2 N s 142 1.979267 6 C py
14 1.680200 1 O s 143 1.662588 6 C pz
10 -1.365310 1 O s 172 1.281169 7 C pz
68 -1.256041 3 O s 107 1.244275 5 C s
Vector 285 Occ=0.000000D+00 E= 3.241513D+00
MO Center= -5.6D-01, 4.7D-01, -5.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.208994 5 C s 169 -8.192812 7 C s
142 5.958580 6 C py 43 -5.270732 2 N s
14 4.556984 1 O s 143 4.121092 6 C pz
172 3.856343 7 C pz 10 -3.472817 1 O s
227 -3.476066 9 C s 140 3.409653 6 C s
Vector 286 Occ=0.000000D+00 E= 3.259132D+00
MO Center= -2.0D-01, 1.0D+00, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.145880 9 C s 368 -6.656046 14 O s
196 4.632264 8 C py 136 -4.375483 6 C s
169 4.234138 7 C s 194 -3.993085 8 C s
285 -3.883774 11 N s 227 -3.449674 9 C s
225 3.024947 9 C py 171 -2.874454 7 C py
Vector 287 Occ=0.000000D+00 E= 3.263440D+00
MO Center= -1.9D-01, 8.3D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.229418 7 C s 252 -4.525082 10 C s
136 -4.182985 6 C s 227 -3.802963 9 C s
368 -3.388903 14 O s 167 -3.142559 7 C py
169 3.099399 7 C s 43 2.890769 2 N s
197 2.562156 8 C pz 171 -2.331120 7 C py
Vector 288 Occ=0.000000D+00 E= 3.269883D+00
MO Center= -3.5D-01, 6.4D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 1.244638 13 O s 310 -1.083250 12 O s
252 0.837271 10 C s 145 -0.743335 6 C dxy
165 -0.666234 7 C s 116 0.584696 5 C dxy
122 -0.577757 5 C dxy 151 0.578559 6 C dxy
314 0.541533 12 O s 232 0.534144 9 C dxy
Vector 289 Occ=0.000000D+00 E= 3.312968D+00
MO Center= 5.2D-03, 7.2D-01, 4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.844343 7 C s 136 -8.412586 6 C s
227 -7.882933 9 C s 252 6.237594 10 C s
109 5.371338 5 C py 107 4.431324 5 C s
138 4.243164 6 C py 167 -3.894058 7 C py
108 -3.702786 5 C px 68 3.561052 3 O s
Vector 290 Occ=0.000000D+00 E= 3.352665D+00
MO Center= -2.7D-01, 3.9D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 10.220289 5 C s 252 -9.086904 10 C s
194 -7.607434 8 C s 254 -4.388576 10 C py
285 4.032791 11 N s 165 4.000477 7 C s
110 3.461734 5 C pz 108 3.392277 5 C px
223 3.267227 9 C s 225 3.065076 9 C py
Vector 291 Occ=0.000000D+00 E= 3.354552D+00
MO Center= -6.7D-02, 6.9D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.856219 5 C s 252 -2.542275 10 C s
194 -2.478431 8 C s 225 1.462331 9 C py
165 1.453224 7 C s 197 1.362802 8 C pz
254 -1.299446 10 C py 223 1.137850 9 C s
285 1.128605 11 N s 339 0.984788 13 O s
Vector 292 Occ=0.000000D+00 E= 3.385722D+00
MO Center= -1.4D-01, 7.2D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.986388 5 C s 109 3.971411 5 C py
107 3.308469 5 C s 227 -3.172109 9 C s
197 -3.069914 8 C pz 169 -2.791164 7 C s
228 -2.476540 9 C px 138 2.419002 6 C py
252 2.307200 10 C s 209 2.272633 8 C dxy
Vector 293 Occ=0.000000D+00 E= 3.402165D+00
MO Center= -3.3D-01, 5.4D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.375209 9 C s 107 -6.063474 5 C s
165 -5.671779 7 C s 111 -5.553213 5 C s
142 -3.828856 6 C py 14 -3.452494 1 O s
43 3.451698 2 N s 200 3.213665 8 C py
194 3.184203 8 C s 255 -3.200035 10 C pz
Vector 294 Occ=0.000000D+00 E= 3.446848D+00
MO Center= -3.6D-01, 9.8D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.640349 6 C dxy 125 0.575370 5 C dyz
151 -0.561836 6 C dxy 227 -0.560530 9 C s
212 0.549971 8 C dyz 238 -0.549854 9 C dxy
166 0.537399 7 C px 232 0.538076 9 C dxy
116 0.530729 5 C dxy 208 0.518037 8 C dxx
Vector 295 Occ=0.000000D+00 E= 3.451033D+00
MO Center= -1.4D-01, 5.6D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.164103 6 C s 125 0.898935 5 C dyz
197 -0.830344 8 C pz 169 0.824276 7 C s
223 -0.827968 9 C s 180 0.788923 7 C dxy
227 -0.755396 9 C s 107 -0.683028 5 C s
270 0.649497 10 C dyz 255 0.643517 10 C pz
Vector 296 Occ=0.000000D+00 E= 3.462329D+00
MO Center= -2.2D-01, 3.2D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.163595 6 C s 107 -13.488127 5 C s
223 -11.382222 9 C s 165 -9.380050 7 C s
252 9.227925 10 C s 194 8.344699 8 C s
254 6.656231 10 C py 169 5.624432 7 C s
197 -5.276289 8 C pz 109 -4.930002 5 C py
Vector 297 Occ=0.000000D+00 E= 3.477398D+00
MO Center= -2.7D-01, 7.5D-01, 6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.970497 6 C s 165 -3.877473 7 C s
194 3.084935 8 C s 339 -2.616888 13 O s
107 -2.338465 5 C s 223 -2.221233 9 C s
169 2.104951 7 C s 109 -2.052402 5 C py
254 1.841032 10 C py 197 -1.561829 8 C pz
Vector 298 Occ=0.000000D+00 E= 3.479765D+00
MO Center= -3.7D-01, 7.8D-01, -8.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.536252 6 C s 165 -5.243470 7 C s
169 4.423787 7 C s 194 3.582643 8 C s
109 -2.843098 5 C py 197 -2.810995 8 C pz
227 -2.617365 9 C s 310 -2.588545 12 O s
254 2.543041 10 C py 107 -2.399887 5 C s
Vector 299 Occ=0.000000D+00 E= 3.485897D+00
MO Center= -9.3D-02, 6.5D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.473505 6 C s 165 -10.982841 7 C s
252 9.442682 10 C s 194 9.271677 8 C s
227 9.288423 9 C s 223 -8.493151 9 C s
107 -7.891258 5 C s 110 -5.932841 5 C pz
111 -5.624177 5 C s 39 -5.187456 2 N s
Vector 300 Occ=0.000000D+00 E= 3.518507D+00
MO Center= -2.7D-01, 4.2D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.768424 12 O s 339 -1.499791 13 O s
282 -1.384969 11 N px 284 0.932834 11 N pz
154 -0.820127 6 C dyz 314 -0.733743 12 O s
126 -0.713174 5 C dzz 121 0.681737 5 C dxx
150 -0.649227 6 C dxx 123 0.612269 5 C dxz
Vector 301 Occ=0.000000D+00 E= 3.566502D+00
MO Center= -3.7D-01, 8.7D-01, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.902629 8 C s 107 4.428202 5 C s
223 -4.153641 9 C s 165 -3.834545 7 C s
197 -2.958490 8 C pz 136 -2.692238 6 C s
209 -2.541021 8 C dxy 168 -2.464145 7 C pz
227 -2.445964 9 C s 166 -2.416206 7 C px
Vector 302 Occ=0.000000D+00 E= 3.571578D+00
MO Center= -3.1D-01, 1.2D-01, -3.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.069232 12 O s 241 0.988982 9 C dyz
343 -0.914886 13 O s 237 0.890531 9 C dxx
213 0.801760 8 C dzz 267 0.803360 10 C dxy
210 -0.671051 8 C dxz 195 0.655447 8 C px
208 -0.606306 8 C dxx 235 -0.607204 9 C dyz
Vector 303 Occ=0.000000D+00 E= 3.582795D+00
MO Center= -2.2D+00, -3.3D-01, -3.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.870750 4 H px 94 -0.671900 4 H pz
95 -0.511905 4 H px 111 0.480723 5 C s
310 0.421457 12 O s 169 -0.416104 7 C s
44 -0.391249 2 N px 97 0.392939 4 H pz
339 -0.385881 13 O s 93 0.377720 4 H py
Vector 304 Occ=0.000000D+00 E= 3.606258D+00
MO Center= -2.7D-01, 1.1D+00, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.861656 10 C s 223 -10.345664 9 C s
107 -9.873169 5 C s 194 8.757659 8 C s
136 5.414610 6 C s 165 -5.194713 7 C s
138 -4.434236 6 C py 399 -4.326564 16 H s
167 4.061474 7 C py 161 3.971857 7 C s
Vector 305 Occ=0.000000D+00 E= 3.630402D+00
MO Center= 8.3D-02, 3.8D-01, 3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.399937 8 C s 169 5.834462 7 C s
223 -5.662135 9 C s 225 -5.505287 9 C py
111 -3.825352 5 C s 165 -3.698139 7 C s
196 -3.688187 8 C py 136 3.587168 6 C s
110 -3.459434 5 C pz 107 -3.133072 5 C s
Vector 306 Occ=0.000000D+00 E= 3.642062D+00
MO Center= -1.4D-01, 5.8D-01, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.265709 9 C dxy 209 0.990838 8 C dxy
151 -0.967720 6 C dxy 125 0.950135 5 C dyz
212 -0.932253 8 C dyz 266 0.870569 10 C dxx
122 -0.782857 5 C dxy 184 0.735503 7 C dzz
310 0.726893 12 O s 179 -0.685661 7 C dxx
Vector 307 Occ=0.000000D+00 E= 3.675102D+00
MO Center= -1.8D-01, 6.9D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.220970 9 C py 285 4.293600 11 N s
196 3.873294 8 C py 194 -3.669416 8 C s
107 -2.802574 5 C s 138 -2.740584 6 C py
154 -2.712084 6 C dyz 227 2.535097 9 C s
409 -2.540602 17 H s 224 -2.275780 9 C px
Vector 308 Occ=0.000000D+00 E= 3.687686D+00
MO Center= -1.1D+00, -1.7D-01, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.123327 2 N px 343 -1.011663 13 O s
112 -0.962486 5 C px 267 -0.910281 10 C dxy
38 -0.850155 2 N pz 114 0.850148 5 C pz
286 -0.845474 11 N px 314 0.815647 12 O s
32 -0.811284 2 N px 339 0.697284 13 O s
Vector 309 Occ=0.000000D+00 E= 3.766150D+00
MO Center= -3.5D-01, 2.0D-01, -3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.952248 11 N s 111 -2.993280 5 C s
125 2.954521 5 C dyz 123 -2.760410 5 C dxz
270 -2.643159 10 C dyz 197 2.446438 8 C pz
124 2.351388 5 C dyy 194 -2.348440 8 C s
41 2.240229 2 N py 252 -2.153487 10 C s
Vector 310 Occ=0.000000D+00 E= 3.825624D+00
MO Center= -1.0D+00, 1.5D-01, -1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.422857 10 C s 223 -15.691904 9 C s
194 15.509467 8 C s 165 -14.991200 7 C s
107 -13.739890 5 C s 136 12.725992 6 C s
254 6.527288 10 C py 197 -5.530702 8 C pz
167 5.347328 7 C py 110 -5.264352 5 C pz
Vector 311 Occ=0.000000D+00 E= 3.849449D+00
MO Center= -1.3D+00, 2.1D+00, -6.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.717762 15 H px 395 -0.636852 15 H px
394 -0.544710 15 H pz 402 0.495210 16 H px
154 -0.470571 6 C dyz 397 0.471829 15 H pz
310 -0.418582 12 O s 150 -0.388878 6 C dxx
112 -0.382226 5 C px 405 -0.382823 16 H px
Vector 312 Occ=0.000000D+00 E= 3.868008D+00
MO Center= -5.7D-01, 6.9D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.925108 8 C s 107 -12.883234 5 C s
223 -12.879942 9 C s 136 9.779152 6 C s
165 -8.932872 7 C s 252 8.586827 10 C s
225 -5.305747 9 C py 196 -5.029906 8 C py
43 4.683197 2 N s 197 -4.606805 8 C pz
Vector 313 Occ=0.000000D+00 E= 3.873701D+00
MO Center= 1.7D-01, -1.1D+00, -4.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.392829 8 C s 223 -2.134275 9 C s
107 -1.944153 5 C s 136 1.559629 6 C s
165 -1.560821 7 C s 252 1.538257 10 C s
412 -0.840652 17 H px 196 -0.823078 8 C py
339 -0.806183 13 O s 415 0.792982 17 H px
Vector 314 Occ=0.000000D+00 E= 3.894967D+00
MO Center= -2.4D-01, 4.4D-01, -7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.297407 10 C s 389 3.532924 15 H s
152 -3.020559 6 C dxz 165 -2.842726 7 C s
169 -2.680845 7 C s 154 2.644584 6 C dyz
196 2.630525 8 C py 409 2.606384 17 H s
227 2.452888 9 C s 107 -2.394974 5 C s
Vector 315 Occ=0.000000D+00 E= 3.900115D+00
MO Center= -8.8D-01, 2.2D+00, 5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.763058 13 O s 402 0.725080 16 H px
314 -0.692550 12 O s 405 -0.652174 16 H px
404 -0.536177 16 H pz 180 0.494922 7 C dxy
392 -0.483292 15 H px 407 0.480761 16 H pz
395 0.449253 15 H px 194 0.441791 8 C s
Vector 316 Occ=0.000000D+00 E= 3.955887D+00
MO Center= -9.5D-01, 1.3D-01, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.502849 10 C s 223 -4.273625 9 C s
43 -4.048313 2 N s 269 -3.571187 10 C dyy
409 3.482705 17 H s 248 -3.116544 10 C s
136 -2.248818 6 C s 109 2.191298 5 C py
227 -2.144670 9 C s 108 -2.101804 5 C px
Vector 317 Occ=0.000000D+00 E= 3.975872D+00
MO Center= -2.2D-01, 3.8D-01, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.998192 6 C s 227 -3.501879 9 C s
109 -3.371277 5 C py 389 3.315549 15 H s
132 -3.264446 6 C s 223 -2.416575 9 C s
252 -2.407262 10 C s 165 -2.337477 7 C s
43 -2.152819 2 N s 68 -2.117327 3 O s
Vector 318 Occ=0.000000D+00 E= 3.998003D+00
MO Center= -8.4D-01, 1.0D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.134045 7 C s 43 3.789363 2 N s
252 3.398742 10 C s 68 3.346568 3 O s
111 -3.203724 5 C s 399 -2.661887 16 H s
194 -2.312244 8 C s 182 2.222407 7 C dyy
125 -2.163705 5 C dyz 161 2.157068 7 C s
Vector 319 Occ=0.000000D+00 E= 4.027307D+00
MO Center= -9.5D-01, 6.2D-01, -9.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.246056 5 C s 136 -7.618450 6 C s
165 7.496737 7 C s 252 -6.920798 10 C s
194 -5.479343 8 C s 223 4.862359 9 C s
103 -3.424887 5 C s 39 -3.194434 2 N s
132 3.166268 6 C s 161 -3.054082 7 C s
Vector 320 Occ=0.000000D+00 E= 4.040286D+00
MO Center= 1.5D-02, 7.5D-01, 4.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.762637 7 C s 136 -7.663136 6 C s
194 -6.424238 8 C s 223 5.109156 9 C s
182 -4.500581 7 C dyy 399 4.214718 16 H s
107 3.883837 5 C s 389 -3.606702 15 H s
111 3.432945 5 C s 409 2.863744 17 H s
Vector 321 Occ=0.000000D+00 E= 4.106887D+00
MO Center= -4.0D-01, 1.8D-01, -4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.854966 10 C s 248 -4.252084 10 C s
269 -3.951506 10 C dyy 389 3.864555 15 H s
132 -3.805151 6 C s 409 3.192381 17 H s
123 2.862706 5 C dxz 152 -2.871865 6 C dxz
126 2.819220 5 C dzz 107 -2.683655 5 C s
Vector 322 Occ=0.000000D+00 E= 4.124285D+00
MO Center= -3.4D-01, 5.0D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.613601 5 C s 136 -6.584802 6 C s
227 4.693715 9 C s 169 -3.303357 7 C s
103 -3.181010 5 C s 223 -2.298852 9 C s
200 2.168668 8 C py 165 2.122129 7 C s
124 -1.869747 5 C dyy 121 -1.789890 5 C dxx
Vector 323 Occ=0.000000D+00 E= 4.162630D+00
MO Center= -2.1D-01, 6.1D-01, 2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.973271 7 C s 194 -5.749700 8 C s
154 3.917090 6 C dyz 169 -3.533270 7 C s
190 3.447451 8 C s 136 -2.982267 6 C s
161 -2.830208 7 C s 184 -2.833757 7 C dzz
211 2.714756 8 C dyy 268 2.676572 10 C dxz
Vector 324 Occ=0.000000D+00 E= 4.173161D+00
MO Center= 1.4D+00, -8.3D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.380594 9 C s 389 -1.789411 15 H s
252 -1.614062 10 C s 339 1.589169 13 O s
278 1.390829 11 N px 399 1.338108 16 H s
151 -1.324115 6 C dxy 280 -1.285288 11 N pz
314 -1.278033 12 O s 182 -1.204978 7 C dyy
Vector 325 Occ=0.000000D+00 E= 4.191322D+00
MO Center= 1.1D-01, 3.7D-01, 3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.615159 9 C s 252 -3.955421 10 C s
136 -3.819449 6 C s 389 -3.480389 15 H s
39 3.193179 2 N s 132 2.881138 6 C s
190 2.852042 8 C s 165 2.798451 7 C s
240 -2.746626 9 C dyy 168 -2.678512 7 C pz
Vector 326 Occ=0.000000D+00 E= 4.215449D+00
MO Center= -7.4D-01, 9.7D-01, -4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.775279 7 C s 194 -4.476934 8 C s
109 -3.999972 5 C py 169 -3.661170 7 C s
107 -3.591312 5 C s 196 3.415859 8 C py
138 -3.216976 6 C py 168 -3.071716 7 C pz
139 -2.965097 6 C pz 111 2.832406 5 C s
Vector 327 Occ=0.000000D+00 E= 4.296252D+00
MO Center= -1.0D+00, 6.3D-01, -9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.831219 6 C s 139 3.976753 6 C pz
107 -3.852706 5 C s 165 -3.788308 7 C s
168 3.771010 7 C pz 111 3.496117 5 C s
154 -3.311985 6 C dyz 196 -3.181480 8 C py
169 -3.016052 7 C s 226 -2.806637 9 C pz
Vector 328 Occ=0.000000D+00 E= 4.347368D+00
MO Center= -7.9D-01, -1.8D-01, -1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.996875 7 C s 109 7.038873 5 C py
255 -6.188599 10 C pz 227 -5.811603 9 C s
225 -5.749090 9 C py 138 5.323178 6 C py
196 -5.348905 8 C py 253 -5.236298 10 C px
168 4.629995 7 C pz 139 4.346986 6 C pz
Vector 329 Occ=0.000000D+00 E= 4.430792D+00
MO Center= -5.1D-02, 6.7D-01, 3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.401955 8 C s 223 -7.848720 9 C s
241 7.885372 9 C dyz 136 5.727290 6 C s
107 -5.508843 5 C s 209 5.504744 8 C dxy
161 5.262405 7 C s 132 -5.197320 6 C s
190 -4.897066 8 C s 268 -4.907344 10 C dxz
Vector 330 Occ=0.000000D+00 E= 4.540011D+00
MO Center= -3.7D-01, 7.4D-01, -9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 5.165805 15 H s 111 -4.096630 5 C s
151 3.716982 6 C dxy 194 3.709123 8 C s
107 -3.234559 5 C s 227 3.174004 9 C s
409 -3.188686 17 H s 154 3.088869 6 C dyz
152 -2.962691 6 C dxz 136 -2.897940 6 C s
Vector 331 Occ=0.000000D+00 E= 4.582612D+00
MO Center= -3.3D-01, 7.4D-02, -4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.568835 10 C s 111 4.466932 5 C s
165 -4.207685 7 C s 409 -4.199914 17 H s
269 3.580383 10 C dyy 43 -3.054435 2 N s
223 -2.838960 9 C s 197 -2.720304 8 C pz
126 -2.616025 5 C dzz 103 -2.548154 5 C s
Vector 332 Occ=0.000000D+00 E= 4.643752D+00
MO Center= -1.4D+00, -4.4D-01, -2.2D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.002265 2 N dyz 57 -0.998278 2 N dyz
54 0.848572 2 N dxy 48 -0.841103 2 N dxy
47 0.732138 2 N dxx 53 -0.722389 2 N dxx
125 0.721072 5 C dyz 122 -0.649756 5 C dxy
50 -0.473422 2 N dyy 56 0.474573 2 N dyy
Vector 333 Occ=0.000000D+00 E= 4.674568D+00
MO Center= -7.1D-01, -7.0D-03, -9.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.523892 5 C s 248 2.571783 10 C s
124 -2.412002 5 C dyy 165 2.411771 7 C s
39 2.360019 2 N s 154 2.085575 6 C dyz
43 -2.066487 2 N s 399 -2.033803 16 H s
132 1.988995 6 C s 271 1.960869 10 C dzz
Vector 334 Occ=0.000000D+00 E= 4.708722D+00
MO Center= 3.8D-01, -8.4D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 4.057535 9 C dyz 409 -3.157148 17 H s
227 -2.949871 9 C s 238 2.943352 9 C dxy
269 2.823884 10 C dyy 281 2.632308 11 N s
39 -2.207523 2 N s 285 2.149954 11 N s
239 -2.081016 9 C dxz 122 -1.756823 5 C dxy
Vector 335 Occ=0.000000D+00 E= 4.719900D+00
MO Center= -1.2D+00, -5.1D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.917897 2 N dxy 54 -0.884300 2 N dxy
52 -0.870602 2 N dzz 58 0.739929 2 N dzz
49 0.646365 2 N dxz 47 0.605579 2 N dxx
55 -0.600667 2 N dxz 53 -0.591493 2 N dxx
126 0.576383 5 C dzz 238 -0.567172 9 C dxy
Vector 336 Occ=0.000000D+00 E= 4.752351D+00
MO Center= 5.9D-01, -9.1D-03, 7.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.544976 5 C s 223 -4.377822 9 C s
252 4.358356 10 C s 194 4.289243 8 C s
281 -3.855743 11 N s 169 -2.329378 7 C s
107 -2.231552 5 C s 136 1.916175 6 C s
224 1.848938 9 C px 226 1.706317 9 C pz
Vector 337 Occ=0.000000D+00 E= 4.757109D+00
MO Center= 1.3D+00, -8.1D-01, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -1.585438 9 C s 194 1.447569 8 C s
252 1.275703 10 C s 310 1.279466 12 O s
281 -1.172598 11 N s 296 1.163979 11 N dxy
290 -1.147519 11 N dxy 297 1.028515 11 N dxz
339 -1.026379 13 O s 238 -1.013914 9 C dxy
Vector 338 Occ=0.000000D+00 E= 4.809722D+00
MO Center= -2.1D+00, 2.0D-02, -2.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.071309 3 O px 61 -0.867587 3 O px
67 -0.826009 3 O pz 69 -0.802944 3 O px
63 0.668025 3 O pz 71 0.612259 3 O pz
66 0.462559 3 O py 73 0.442846 3 O px
51 0.420341 2 N dyz 48 -0.386893 2 N dxy
Vector 339 Occ=0.000000D+00 E= 4.855854D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.957746 11 N dyz 295 0.931043 11 N dxx
314 0.813587 12 O s 337 0.788938 13 O py
308 -0.769159 12 O py 343 -0.745245 13 O s
340 0.701004 13 O px 312 0.645988 12 O py
304 0.633882 12 O py 293 -0.628219 11 N dyz
Vector 340 Occ=0.000000D+00 E= 4.860727D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.101366 1 O px 3 -0.890184 1 O px
9 -0.839931 1 O pz 11 -0.773110 1 O px
5 0.678594 1 O pz 13 0.592799 1 O pz
44 -0.589667 2 N px 15 0.490465 1 O px
8 0.472941 1 O py 46 0.453926 2 N pz
Vector 341 Occ=0.000000D+00 E= 4.875977D+00
MO Center= 8.2D-01, -1.4D-01, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.265797 9 C s 225 3.015886 9 C py
194 -2.607081 8 C s 196 2.044399 8 C py
281 1.889693 11 N s 109 -1.768700 5 C py
255 1.683733 10 C pz 253 1.536996 10 C px
258 -1.384289 10 C py 285 1.364782 11 N s
Vector 342 Occ=0.000000D+00 E= 4.891544D+00
MO Center= 1.8D+00, -1.1D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.028458 12 O s 343 -0.945820 13 O s
286 -0.875878 11 N px 252 -0.865828 10 C s
309 0.813445 12 O pz 338 -0.775358 13 O pz
107 0.689151 5 C s 305 -0.675890 12 O pz
339 0.668613 13 O s 313 -0.634006 12 O pz
Vector 343 Occ=0.000000D+00 E= 4.892212D+00
MO Center= 1.1D+00, -4.9D-01, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.748012 9 C s 111 -3.739302 5 C s
252 3.708510 10 C s 200 2.668306 8 C py
169 -2.503071 7 C s 172 -2.208949 7 C pz
238 2.209163 9 C dxy 223 -2.177934 9 C s
241 2.181275 9 C dyz 107 -1.851325 5 C s
Vector 344 Occ=0.000000D+00 E= 4.932209D+00
MO Center= -1.2D+00, -1.0D+00, -2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.427410 9 C s 43 -3.004261 2 N s
14 2.552379 1 O s 111 -2.205325 5 C s
409 -2.101116 17 H s 269 2.009777 10 C dyy
169 -1.860433 7 C s 123 -1.767401 5 C dxz
126 -1.580867 5 C dzz 259 -1.521069 10 C pz
Vector 345 Occ=0.000000D+00 E= 4.956263D+00
MO Center= 8.7D-02, -4.1D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.502533 7 C s 227 -2.732321 9 C s
45 1.482694 2 N py 14 1.429705 1 O s
250 -1.430944 10 C py 239 1.412533 9 C dxz
258 1.329390 10 C py 248 -1.303271 10 C s
192 -1.277774 8 C py 113 -1.256525 5 C py
Vector 346 Occ=0.000000D+00 E= 4.965425D+00
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.824666 9 C s 252 -3.827727 10 C s
169 -2.971851 7 C s 259 -2.240516 10 C pz
230 2.154199 9 C pz 107 1.922415 5 C s
194 1.628454 8 C s 114 1.466423 5 C pz
281 1.441469 11 N s 226 -1.348241 9 C pz
Vector 347 Occ=0.000000D+00 E= 4.976108D+00
MO Center= 9.7D-01, 1.7D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.270860 9 C px 199 1.258614 8 C px
343 1.250145 13 O s 314 -1.237130 12 O s
365 -1.197907 14 O px 286 1.061437 11 N px
361 0.947949 14 O px 230 0.896956 9 C pz
201 -0.889988 8 C pz 367 0.882769 14 O pz
Vector 348 Occ=0.000000D+00 E= 5.007694D+00
MO Center= -8.2D-01, 1.4D+00, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.089534 7 C s 227 -2.940850 9 C s
182 2.406218 7 C dyy 389 2.119055 15 H s
154 2.018443 6 C dyz 151 1.984112 6 C dxy
252 -1.986372 10 C s 399 -1.851151 16 H s
200 -1.832661 8 C py 132 -1.813678 6 C s
Vector 349 Occ=0.000000D+00 E= 5.043004D+00
MO Center= 1.2D+00, -5.9D-01, 1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.997800 11 N s 281 5.534225 11 N s
194 -3.322480 8 C s 252 -3.094997 10 C s
225 2.987247 9 C py 224 -2.812724 9 C px
169 2.518695 7 C s 343 2.458451 13 O s
314 2.398802 12 O s 227 -2.376752 9 C s
Vector 350 Occ=0.000000D+00 E= 5.083007D+00
MO Center= 2.2D-01, 4.0D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.735324 11 N s 169 4.271064 7 C s
281 -3.959248 11 N s 111 -3.006672 5 C s
165 -2.842560 7 C s 223 -2.769940 9 C s
194 2.733006 8 C s 227 -2.467554 9 C s
105 2.153682 5 C py 197 -2.047343 8 C pz
Vector 351 Occ=0.000000D+00 E= 5.100069D+00
MO Center= 1.5D+00, -9.1D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.452433 11 N dyz 295 1.401568 11 N dxx
310 -1.278486 12 O s 339 1.137260 13 O s
336 1.039037 13 O px 296 -0.863029 11 N dxy
285 -0.839076 11 N s 300 -0.794490 11 N dzz
298 -0.787530 11 N dyy 284 -0.755042 11 N pz
Vector 352 Occ=0.000000D+00 E= 5.197638D+00
MO Center= -1.2D+00, -3.7D-01, -1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.233341 2 N s 169 4.371439 7 C s
111 -4.034009 5 C s 136 -3.780109 6 C s
285 3.642404 11 N s 110 3.452366 5 C pz
252 -3.342367 10 C s 103 -3.296442 5 C s
124 -2.856848 5 C dyy 281 -2.527107 11 N s
Vector 353 Occ=0.000000D+00 E= 5.263789D+00
MO Center= -1.2D+00, -2.3D-01, -1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.655865 2 N s 125 4.466367 5 C dyz
122 4.153416 5 C dxy 72 -3.589768 3 O s
154 3.324849 6 C dyz 43 2.554038 2 N s
248 2.427796 10 C s 227 -2.228957 9 C s
58 -2.196429 2 N dzz 151 2.176796 6 C dxy
Vector 354 Occ=0.000000D+00 E= 5.354942D+00
MO Center= 5.5D-01, 1.4D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.528905 9 C s 169 -4.833538 7 C s
196 -4.586515 8 C py 225 -4.146220 9 C py
200 3.153790 8 C py 168 2.947068 7 C pz
138 2.751500 6 C py 166 2.708524 7 C px
255 -2.711485 10 C pz 226 -2.615138 9 C pz
Vector 355 Occ=0.000000D+00 E= 5.403628D+00
MO Center= -1.0D+00, -5.7D-01, -1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.870862 2 N dyz 123 -3.247107 5 C dxz
252 -2.837031 10 C s 125 2.545409 5 C dyz
124 2.459557 5 C dyy 41 2.293595 2 N py
132 -2.277340 6 C s 54 2.182576 2 N dxy
269 2.144001 10 C dyy 241 1.978663 9 C dyz
Vector 356 Occ=0.000000D+00 E= 5.435768D+00
MO Center= 1.3D+00, -8.6D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.599395 11 N s 241 -2.589340 9 C dyz
219 -2.410207 9 C s 297 2.372181 11 N dxz
296 -2.213618 11 N dxy 227 -2.143169 9 C s
285 -1.953432 11 N s 242 -1.701084 9 C dzz
39 -1.619763 2 N s 169 1.584660 7 C s
Vector 357 Occ=0.000000D+00 E= 5.725212D+00
MO Center= -2.0D+00, -1.5D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.172691 7 C s 136 2.612210 6 C s
110 -2.425323 5 C pz 39 -2.232420 2 N s
125 1.896545 5 C dyz 42 -1.832663 2 N pz
55 -1.757485 2 N dxz 66 -1.746088 3 O py
111 -1.660319 5 C s 107 -1.604252 5 C s
Vector 358 Occ=0.000000D+00 E= 6.004045D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.703560 11 N s 223 -1.923985 9 C s
277 -1.917833 11 N s 252 1.841543 10 C s
194 1.705193 8 C s 107 -1.502071 5 C s
295 -1.427723 11 N dxx 307 -1.358656 12 O px
165 -1.258661 7 C s 285 -1.148702 11 N s
Vector 359 Occ=0.000000D+00 E= 6.151848D+00
MO Center= 3.4D-01, 1.2D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.336813 5 C s 223 4.231846 9 C s
165 4.154004 7 C s 252 -3.275181 10 C s
194 -3.177101 8 C s 212 -2.964728 8 C dyz
197 2.927407 8 C pz 169 -2.860496 7 C s
136 -2.501543 6 C s 209 -2.260395 8 C dxy
Vector 360 Occ=0.000000D+00 E= 6.209159D+00
MO Center= -9.9D-01, -3.0D-01, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.848441 6 C s 165 -2.776432 7 C s
223 -2.769506 9 C s 252 2.760262 10 C s
194 2.682026 8 C s 122 -2.515738 5 C dxy
111 2.295576 5 C s 124 2.246007 5 C dyy
169 -2.076947 7 C s 248 -1.924298 10 C s
Vector 361 Occ=0.000000D+00 E= 6.226009D+00
MO Center= 1.8D+00, -1.2D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.858835 11 N px 307 1.381490 12 O px
280 -1.314389 11 N pz 314 -1.122435 12 O s
324 -1.119849 12 O dxx 343 1.065787 13 O s
357 -1.042741 13 O dyz 282 1.007815 11 N px
338 -0.923118 13 O pz 337 0.892141 13 O py
Vector 362 Occ=0.000000D+00 E= 6.406728D+00
MO Center= -1.8D+00, -4.6D-01, -2.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.840878 5 C py 68 2.614687 3 O s
41 -2.330122 2 N py 10 -2.180768 1 O s
136 -2.139235 6 C s 37 -2.019167 2 N py
40 1.839177 2 N px 57 1.630064 2 N dyz
252 1.466211 10 C s 86 -1.441747 3 O dyz
Vector 363 Occ=0.000000D+00 E= 6.561257D+00
MO Center= -1.3D+00, -1.5D+00, -2.5D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.894510 1 O dxx 23 -0.795123 1 O dzz
22 0.626032 1 O dyz 24 -0.446568 1 O dxx
29 0.395739 1 O dzz 77 -0.366690 3 O dxy
20 0.360754 1 O dxz 80 0.327875 3 O dyz
28 -0.308912 1 O dyz 79 -0.188467 3 O dyy
Vector 364 Occ=0.000000D+00 E= 6.585236D+00
MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.941126 13 O dxz 348 0.787916 13 O dxy
321 0.678604 12 O dyy 323 -0.664415 12 O dzz
355 -0.420923 13 O dxz 354 -0.412113 13 O dxy
111 0.401313 5 C s 169 -0.402853 7 C s
351 -0.349024 13 O dyz 327 -0.335823 12 O dyy
Vector 365 Occ=0.000000D+00 E= 6.613967D+00
MO Center= -2.1D+00, -1.2D-01, -2.8D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.120194 3 O dxy 78 0.699629 3 O dxz
81 -0.691025 3 O dzz 83 -0.682258 3 O dxy
19 0.451901 1 O dxy 79 0.436508 3 O dyy
84 -0.428438 3 O dxz 87 0.416252 3 O dzz
80 -0.392861 3 O dyz 23 -0.291457 1 O dzz
Vector 366 Occ=0.000000D+00 E= 6.641722D+00
MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.201659 12 O dyz 282 0.808346 11 N px
348 -0.800737 13 O dxy 339 0.676226 13 O s
310 -0.662616 12 O s 328 -0.620064 12 O dyz
354 0.579608 13 O dxy 284 -0.562154 11 N pz
319 0.546351 12 O dxy 347 0.510035 13 O dxx
Vector 367 Occ=0.000000D+00 E= 6.666574D+00
MO Center= -5.8D-01, -1.5D+00, -1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.888879 9 C s 227 2.447860 9 C s
194 -1.874121 8 C s 20 1.613585 1 O dxz
252 -1.598248 10 C s 111 -1.347944 5 C s
196 1.179149 8 C py 225 1.078706 9 C py
41 0.988716 2 N py 68 -0.977603 3 O s
Vector 368 Occ=0.000000D+00 E= 6.681162D+00
MO Center= -2.1D+00, 4.7D-02, -2.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.931552 3 O dxx 80 0.904226 3 O dyz
82 -0.674277 3 O dxx 86 -0.642468 3 O dyz
81 -0.622708 3 O dzz 87 0.447952 3 O dzz
57 -0.368044 2 N dyz 53 -0.329451 2 N dxx
77 -0.330038 3 O dxy 79 -0.308789 3 O dyy
Vector 369 Occ=0.000000D+00 E= 6.699075D+00
MO Center= 1.6D+00, -1.2D+00, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -3.167529 11 N s 252 2.919737 10 C s
226 2.521494 9 C pz 227 1.961756 9 C s
169 -1.714069 7 C s 196 1.553119 8 C py
223 1.533315 9 C s 136 -1.522466 6 C s
224 1.516933 9 C px 281 -1.483323 11 N s
Vector 370 Occ=0.000000D+00 E= 6.701749D+00
MO Center= 8.6D-01, 1.7D+00, 2.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.032224 14 O dyz 377 -0.918748 14 O dxy
343 0.754209 13 O s 376 0.737513 14 O dxx
314 -0.652457 12 O s 286 0.571591 11 N px
386 -0.543564 14 O dyz 379 -0.508455 14 O dyy
383 0.487265 14 O dxy 288 -0.416593 11 N pz
Vector 371 Occ=0.000000D+00 E= 6.714800D+00
MO Center= 1.6D+00, -1.2D+00, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.348017 9 C py 252 2.526103 10 C s
285 2.347167 11 N s 196 2.029628 8 C py
194 -2.007771 8 C s 223 -1.598704 9 C s
255 1.173421 10 C pz 281 1.113804 11 N s
227 1.064867 9 C s 226 0.962389 9 C pz
Vector 372 Occ=0.000000D+00 E= 6.779130D+00
MO Center= 1.8D+00, -1.3D+00, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.835206 12 O dxz 319 0.766506 12 O dxy
350 0.649136 13 O dyy 352 -0.639097 13 O dzz
326 -0.622172 12 O dxz 322 -0.532587 12 O dyz
325 -0.533533 12 O dxy 356 -0.460322 13 O dyy
348 0.451180 13 O dxy 358 0.444424 13 O dzz
Vector 373 Occ=0.000000D+00 E= 6.787977D+00
MO Center= -1.2D+00, -1.4D+00, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.186479 1 O dxy 22 -0.860049 1 O dyz
25 -0.861754 1 O dxy 28 0.624050 1 O dyz
20 0.569242 1 O dxz 21 0.566421 1 O dyy
77 -0.453765 3 O dxy 54 -0.424526 2 N dxy
26 -0.414045 1 O dxz 27 -0.413360 1 O dyy
Vector 374 Occ=0.000000D+00 E= 6.799413D+00
MO Center= 9.4D-01, 1.6D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.777617 10 C s 209 -1.852229 8 C dxy
227 1.745606 9 C s 241 -1.712666 9 C dyz
194 -1.662736 8 C s 226 1.517655 9 C pz
212 -1.475445 8 C dyz 169 -1.357308 7 C s
377 -1.275142 14 O dxy 110 -1.204936 5 C pz
Vector 375 Occ=0.000000D+00 E= 6.853644D+00
MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -1.112195 11 N s 223 1.043298 9 C s
107 0.946654 5 C s 252 -0.930292 10 C s
319 -0.933575 12 O dxy 169 0.857658 7 C s
320 -0.824254 12 O dxz 227 -0.816118 9 C s
325 0.689623 12 O dxy 352 -0.666134 13 O dzz
Vector 376 Occ=0.000000D+00 E= 6.877394D+00
MO Center= 1.9D+00, -1.3D+00, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.965470 12 O dxy 320 -0.916591 12 O dxz
349 0.901299 13 O dxz 282 -0.637644 11 N px
325 -0.639230 12 O dxy 348 -0.630979 13 O dxy
326 0.603966 12 O dxz 355 -0.570954 13 O dxz
339 -0.525432 13 O s 347 -0.495586 13 O dxx
Vector 377 Occ=0.000000D+00 E= 6.932333D+00
MO Center= 9.2D-01, 1.8D+00, 2.3D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 0.941544 14 O dxy 381 -0.907059 14 O dzz
378 0.764935 14 O dxz 383 -0.681806 14 O dxy
387 0.660643 14 O dzz 376 0.621112 14 O dxx
384 -0.553356 14 O dxz 209 -0.514894 8 C dxy
213 0.454556 8 C dzz 382 -0.447987 14 O dxx
Vector 378 Occ=0.000000D+00 E= 6.955900D+00
MO Center= -1.6D+00, -9.7D-01, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.564309 5 C py 136 -1.510943 6 C s
39 1.395757 2 N s 169 1.277788 7 C s
19 1.111385 1 O dxy 111 -1.103528 5 C s
41 -1.089079 2 N py 40 1.017601 2 N px
22 0.944931 1 O dyz 255 -0.919369 10 C pz
Vector 379 Occ=0.000000D+00 E= 7.029260D+00
MO Center= -1.7D+00, -4.6D-01, -2.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.903266 2 N s 110 1.904326 5 C pz
42 1.693063 2 N pz 136 -1.381743 6 C s
252 -1.335725 10 C s 41 1.266935 2 N py
111 1.134804 5 C s 169 -1.070169 7 C s
108 1.058287 5 C px 54 -0.987573 2 N dxy
Vector 380 Occ=0.000000D+00 E= 7.055231D+00
MO Center= 1.7D+00, -1.2D+00, 1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.619687 10 C s 169 -2.487545 7 C s
111 2.417193 5 C s 223 -1.687469 9 C s
225 1.550738 9 C py 255 1.219957 10 C pz
285 -1.131805 11 N s 226 1.050148 9 C pz
219 1.003718 9 C s 319 0.918327 12 O dxy
Vector 381 Occ=0.000000D+00 E= 7.142018D+00
MO Center= -1.9D+00, -1.9D-01, -2.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.627313 3 O s 72 -3.804878 3 O s
43 3.252715 2 N s 111 2.986514 5 C s
89 -2.685954 4 H s 39 -2.496802 2 N s
70 -2.484652 3 O py 169 -1.878981 7 C s
136 -1.713953 6 C s 42 1.535173 2 N pz
Vector 382 Occ=0.000000D+00 E= 7.174217D+00
MO Center= 1.9D+00, -1.1D+00, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.261647 12 O s 339 -3.144743 13 O s
282 -2.035663 11 N px 284 1.403717 11 N pz
311 -1.394826 12 O px 351 -1.157600 13 O dyz
341 -0.986600 13 O py 357 0.921731 13 O dyz
342 0.889865 13 O pz 283 -0.840473 11 N py
Vector 383 Occ=0.000000D+00 E= 7.179731D+00
MO Center= 1.7D-01, 1.3D+00, 1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.089375 7 C s 227 -2.022534 9 C s
165 -1.894319 7 C s 212 1.616113 8 C dyz
72 1.390813 3 O s 223 1.321157 9 C s
210 -1.179907 8 C dxz 200 -1.061807 8 C py
339 -1.052304 13 O s 211 1.009569 8 C dyy
Vector 384 Occ=0.000000D+00 E= 7.185138D+00
MO Center= -1.5D+00, 2.8D-01, -1.8D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.089477 5 C s 169 -2.044300 7 C s
68 1.685835 3 O s 72 1.550602 3 O s
71 1.519787 3 O pz 136 -1.419395 6 C s
69 1.348172 3 O px 86 -1.317647 3 O dyz
109 1.293495 5 C py 80 1.285377 3 O dyz
Vector 385 Occ=0.000000D+00 E= 7.274806D+00
MO Center= -9.9D-01, -1.1D+00, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.387363 1 O s 252 -3.987884 10 C s
41 3.936580 2 N py 68 -3.299953 3 O s
109 -2.798093 5 C py 111 2.111604 5 C s
12 2.080099 1 O py 136 2.013493 6 C s
108 1.961361 5 C px 40 -1.874697 2 N px
Vector 386 Occ=0.000000D+00 E= 7.289043D+00
MO Center= 1.6D+00, -1.2D+00, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -5.062769 11 N s 227 4.950011 9 C s
169 -3.266938 7 C s 310 -3.161817 12 O s
339 -3.081618 13 O s 228 2.391633 9 C px
230 2.324548 9 C pz 226 2.226032 9 C pz
10 2.090145 1 O s 200 2.091348 8 C py
Vector 387 Occ=0.000000D+00 E= 7.318155D+00
MO Center= 9.2D-01, 1.7D+00, 2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.064177 14 O s 223 -6.141718 9 C s
165 -6.002829 7 C s 194 5.241500 8 C s
197 -4.665136 8 C pz 252 3.779996 10 C s
136 3.733449 6 C s 213 -3.124936 8 C dzz
190 -2.956992 8 C s 371 -2.899880 14 O pz
Vector 388 Occ=0.000000D+00 E= 8.487765D+00
MO Center= -4.7D-01, 7.4D-01, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.266491 5 C s 107 4.224774 5 C s
132 4.059318 6 C s 169 -3.986856 7 C s
43 -3.432734 2 N s 248 3.208723 10 C s
103 2.863730 5 C s 161 2.875308 7 C s
223 2.337383 9 C s 165 2.179084 7 C s
Vector 389 Occ=0.000000D+00 E= 8.578884D+00
MO Center= -2.2D-01, 6.7D-01, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.122765 10 C s 161 3.996512 7 C s
165 2.704009 7 C s 107 -2.427704 5 C s
103 -2.386429 5 C s 190 2.287910 8 C s
252 -2.196201 10 C s 194 2.073780 8 C s
260 1.847634 10 C dxx 263 1.836960 10 C dyy
Vector 390 Occ=0.000000D+00 E= 8.600030D+00
MO Center= 7.2D-02, 5.9D-01, 4.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.078274 9 C s 285 -4.057913 11 N s
219 3.987133 9 C s 190 3.548124 8 C s
169 -3.294444 7 C s 132 -3.145160 6 C s
111 2.737897 5 C s 107 -2.633102 5 C s
194 2.542682 8 C s 103 -2.157566 5 C s
Vector 391 Occ=0.000000D+00 E= 8.790116D+00
MO Center= -2.3D-01, 6.4D-01, 5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.479142 5 C s 194 6.006721 8 C s
252 -3.427676 10 C s 165 -3.394952 7 C s
103 3.258640 5 C s 190 3.088712 8 C s
169 2.697242 7 C s 136 -2.391019 6 C s
223 -2.391267 9 C s 111 -2.261592 5 C s
Vector 392 Occ=0.000000D+00 E= 8.801909D+00
MO Center= -2.1D-01, 7.2D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -6.240088 9 C s 169 6.068642 7 C s
223 5.291287 9 C s 136 5.035108 6 C s
165 -4.889751 7 C s 252 -4.152663 10 C s
219 2.979244 9 C s 132 2.918138 6 C s
161 -2.729328 7 C s 200 -2.559377 8 C py
Vector 393 Occ=0.000000D+00 E= 8.919513D+00
MO Center= -1.7D-01, 7.5D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.899527 8 C s 165 -7.303606 7 C s
252 7.203724 10 C s 223 -7.071856 9 C s
107 -7.008422 5 C s 136 6.788299 6 C s
161 -2.103645 7 C s 132 1.974415 6 C s
190 1.981073 8 C s 248 1.954661 10 C s
Vector 394 Occ=0.000000D+00 E= 1.255695D+01
MO Center= -9.7D-01, -5.5D-01, -1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.258920 2 N s 35 6.102568 2 N s
111 4.035527 5 C s 47 -2.985456 2 N dxx
52 -2.986499 2 N dzz 50 -2.970144 2 N dyy
277 -2.695676 11 N s 281 -2.640640 11 N s
56 -2.596694 2 N dyy 53 -2.561280 2 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258553D+01
MO Center= 1.1D+00, -8.2D-01, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 6.359658 11 N s 281 6.320541 11 N s
111 4.274006 5 C s 39 3.463966 2 N s
289 -2.974228 11 N dxx 292 -2.975785 11 N dyy
294 -2.979454 11 N dzz 169 -2.899841 7 C s
35 2.522741 2 N s 298 -2.422802 11 N dyy
Vector 396 Occ=0.000000D+00 E= 1.761706D+01
MO Center= 1.4D+00, -1.2D+00, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.208300 9 C s 335 5.074169 13 O s
306 4.877684 12 O s 339 4.753984 13 O s
310 4.571582 12 O s 169 -4.279037 7 C s
43 -3.601966 2 N s 285 3.619329 11 N s
343 -3.318180 13 O s 314 -3.180585 12 O s
Vector 397 Occ=0.000000D+00 E= 1.764875D+01
MO Center= -1.3D+00, -5.1D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.170773 5 C s 43 -9.526477 2 N s
227 -7.729874 9 C s 72 6.598413 3 O s
68 -5.840646 3 O s 64 -5.445276 3 O s
6 -4.059433 1 O s 142 4.067086 6 C py
10 -4.013553 1 O s 172 3.838055 7 C pz
Vector 398 Occ=0.000000D+00 E= 1.769543D+01
MO Center= 8.1D-01, 1.8D+00, 2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.031719 14 O s 364 7.271034 14 O s
223 -4.806717 9 C s 194 4.317332 8 C s
165 -3.447739 7 C s 111 3.370590 5 C s
376 -3.243657 14 O dxx 379 -3.239616 14 O dyy
381 -3.253707 14 O dzz 43 -3.023034 2 N s
Vector 399 Occ=0.000000D+00 E= 1.775671D+01
MO Center= 2.0D+00, -1.3D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.650914 12 O s 314 -5.621370 12 O s
343 5.434207 13 O s 306 5.400205 12 O s
339 -5.418287 13 O s 335 -5.183699 13 O s
286 2.885465 11 N px 318 -2.405493 12 O dxx
321 -2.396148 12 O dyy 323 -2.397494 12 O dzz
Vector 400 Occ=0.000000D+00 E= 1.780265D+01
MO Center= -1.6D+00, -9.9D-01, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.111823 1 O s 72 -6.958441 3 O s
10 -6.817157 1 O s 6 -5.869788 1 O s
68 5.301921 3 O s 45 5.060267 2 N py
64 4.480408 3 O s 227 -3.599652 9 C s
44 -2.790576 2 N px 18 2.643821 1 O dxx
Vector 401 Occ=0.000000D+00 E= 3.467894D+01
MO Center= -2.7D-01, 1.1D+00, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.916213 5 C s 169 -6.937703 7 C s
165 4.552550 7 C s 223 4.137530 9 C s
161 3.580032 7 C s 107 3.406491 5 C s
132 3.362067 6 C s 43 -3.081837 2 N s
285 -2.810371 11 N s 157 -2.707240 7 C s
Vector 402 Occ=0.000000D+00 E= 3.561299D+01
MO Center= -3.4D-01, 7.7D-01, -3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.690220 7 C s 165 -6.688348 7 C s
227 -6.301613 9 C s 136 5.044456 6 C s
252 -4.727349 10 C s 194 3.261943 8 C s
132 2.949989 6 C s 248 -2.862336 10 C s
244 2.613449 10 C s 128 -2.506578 6 C s
Vector 403 Occ=0.000000D+00 E= 3.570391D+01
MO Center= -9.3D-03, 4.9D-01, 2.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.232668 9 C s 248 4.468799 10 C s
111 4.104657 5 C s 161 -3.724209 7 C s
165 -3.547027 7 C s 169 -3.164366 7 C s
219 2.986709 9 C s 285 -2.989664 11 N s
157 2.618270 7 C s 244 -2.540291 10 C s
Vector 404 Occ=0.000000D+00 E= 3.570533D+01
MO Center= -2.6D-01, 1.2D+00, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.734572 8 C s 136 -4.329906 6 C s
107 3.966690 5 C s 132 -3.907147 6 C s
190 3.736578 8 C s 227 3.414841 9 C s
186 -3.304629 8 C s 223 -3.092236 9 C s
128 2.847080 6 C s 211 -2.682046 8 C dyy
Vector 405 Occ=0.000000D+00 E= 3.602677D+01
MO Center= -5.1D-01, 1.6D-01, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.994181 5 C s 103 4.952552 5 C s
99 -4.106977 5 C s 43 -3.291695 2 N s
124 -3.171230 5 C dyy 126 -3.158465 5 C dzz
121 -2.920957 5 C dxx 223 -2.610293 9 C s
115 -2.567395 5 C dxx 219 -2.576301 9 C s
Vector 406 Occ=0.000000D+00 E= 3.641029D+01
MO Center= 1.7D-01, 3.9D-01, 4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.531556 9 C s 194 -5.920667 8 C s
252 -5.328834 10 C s 219 3.700756 9 C s
248 -3.278102 10 C s 165 3.212774 7 C s
215 -2.813192 9 C s 190 -2.796996 8 C s
107 2.679760 5 C s 132 -2.653879 6 C s
Vector 407 Occ=0.000000D+00 E= 5.060874D+01
MO Center= 1.3D+00, -8.4D-01, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.348042 11 N s 277 5.338781 11 N s
273 -4.258175 11 N s 298 -2.566273 11 N dyy
300 -2.518231 11 N dzz 272 2.504011 11 N s
289 -2.492296 11 N dxx 292 -2.497841 11 N dyy
294 -2.501613 11 N dzz 39 -2.479191 2 N s
Vector 408 Occ=0.000000D+00 E= 5.103991D+01
MO Center= -1.1D+00, -5.4D-01, -1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.063725 2 N s 111 6.200268 5 C s
35 5.046742 2 N s 169 -4.610659 7 C s
31 -4.298950 2 N s 72 -3.233752 3 O s
58 -2.827550 2 N dzz 53 -2.797257 2 N dxx
56 -2.761444 2 N dyy 281 2.757828 11 N s
Vector 409 Occ=0.000000D+00 E= 6.704682D+01
MO Center= 1.6D+00, -7.5D-01, 1.8D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.818765 9 C s 339 4.606713 13 O s
310 4.358030 12 O s 368 -3.862207 14 O s
169 -3.603914 7 C s 335 3.343314 13 O s
343 -3.336619 13 O s 306 3.191667 12 O s
194 -3.163108 8 C s 314 -3.127794 12 O s
Vector 410 Occ=0.000000D+00 E= 6.713501D+01
MO Center= 1.1D+00, 1.2D+00, 2.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.405775 14 O s 223 -5.284484 9 C s
364 4.579403 14 O s 360 -3.926772 14 O s
285 3.894688 11 N s 194 3.841286 8 C s
227 3.519239 9 C s 165 -3.255791 7 C s
136 2.793720 6 C s 197 -2.737940 8 C pz
Vector 411 Occ=0.000000D+00 E= 6.742804D+01
MO Center= 2.0D+00, -1.3D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -6.384412 12 O s 310 5.952757 12 O s
343 5.928655 13 O s 339 -5.404645 13 O s
306 3.838232 12 O s 335 -3.467556 13 O s
286 3.258223 11 N px 302 -3.262509 12 O s
331 2.947145 13 O s 288 -2.338701 11 N pz
Vector 412 Occ=0.000000D+00 E= 6.744057D+01
MO Center= -1.4D+00, -1.0D+00, -2.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.302254 5 C s 43 -11.815257 2 N s
227 -8.572815 9 C s 14 6.992681 1 O s
10 -6.388522 1 O s 72 5.173607 3 O s
142 5.033696 6 C py 68 -4.501698 3 O s
172 4.281980 7 C pz 169 -4.166368 7 C s
Vector 413 Occ=0.000000D+00 E= 6.820760D+01
MO Center= -1.9D+00, -4.5D-01, -2.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.085224 3 O s 14 -7.432834 1 O s
68 -7.362947 3 O s 45 -5.696311 2 N py
10 5.432649 1 O s 169 -4.449825 7 C s
64 -4.252606 3 O s 60 3.655980 3 O s
44 3.574664 2 N px 6 2.990173 1 O s
center of mass
--------------
x = 0.04758537 y = -0.02934170 z = 0.04687006
moments of inertia (a.u.)
------------------
3158.222100711391 203.669964082948 -1423.478783653718
203.669964082948 3439.545560552161 -212.641210550772
-1423.478783653718 -212.641210550772 2312.711002702942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -2.410963 -1.205481 -1.205481 -0.000000
1 0 1 0 0.153901 0.076950 0.076950 0.000000
1 0 0 1 -3.120203 -1.560102 -1.560102 0.000000
2 2 0 0 -53.638390 -360.174001 -360.174001 666.709612
2 1 1 0 -1.047308 55.109465 55.109465 -111.266238
2 1 0 1 3.282332 -363.642146 -363.642146 730.566625
2 0 2 0 -57.734681 -297.278861 -297.278861 536.823040
2 0 1 1 -1.964787 -55.893681 -55.893681 109.822574
2 0 0 2 -53.367573 -575.735768 -575.735768 1098.103963
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 18.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263820 -3.091086 -4.750958 -0.012097 0.051555 0.013007
2 N -2.697134 -0.933019 -4.105938 -0.122684 0.053748 -0.129867
3 O -4.179908 0.266636 -5.364741 0.109316 -0.103548 0.084456
4 H -4.714530 -0.897417 -6.709433 0.002124 0.000239 0.003041
5 C -1.515186 0.172962 -1.936136 0.026196 0.005854 0.037953
6 C -2.079893 2.667854 -1.302208 -0.005959 -0.034069 -0.027405
7 C -0.941938 3.745300 0.820861 0.034287 -0.009710 0.040398
8 C 0.771496 2.442825 2.390089 -0.017783 -0.030780 -0.040973
9 C 1.272556 -0.071644 1.644819 0.008975 0.035339 0.031577
10 C 0.169599 -1.227533 -0.474074 -0.023211 0.002693 -0.029703
11 N 3.013126 -1.658750 3.087587 -0.007148 0.033293 0.010866
12 O 5.238033 -1.733696 2.341807 0.008148 -0.010312 -0.009987
13 O 2.042639 -3.180111 4.591242 -0.004615 -0.015589 -0.001270
14 O 1.733782 3.526810 4.303891 0.003418 0.016048 0.013674
15 H -3.380573 3.829657 -2.389046 0.001073 0.002603 0.002920
16 H -1.394830 5.701487 1.311925 -0.001934 0.002953 -0.000842
17 H 0.652386 -3.178335 -0.915022 0.001894 -0.000317 0.002153
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 86.90 |
----------------------------------------
| WALL | 0.05 | 87.02 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -715.89967318 0.0D+00 0.17474 0.02301 0.00000 0.00000 1234.2
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 1.21377 -0.05445
2 Stretch 2 3 1.20930 -0.17474
3 Stretch 2 5 1.43252 0.03291
4 Stretch 3 4 0.98277 -0.00296
5 Stretch 5 6 1.39458 -0.02522
6 Stretch 5 10 1.39381 -0.01778
7 Stretch 6 7 1.39639 0.02496
8 Stretch 6 15 1.08743 -0.00075
9 Stretch 7 8 1.40952 -0.03101
10 Stretch 7 16 1.09387 0.00302
11 Stretch 8 9 1.41292 -0.03069
12 Stretch 8 14 1.27043 0.01952
13 Stretch 9 10 1.40430 0.02880
14 Stretch 9 11 1.46172 -0.00673
15 Stretch 10 17 1.08876 0.00028
16 Stretch 11 12 1.24239 0.01123
17 Stretch 11 13 1.24299 0.01119
18 Bend 1 2 3 117.48951 -0.00783
19 Bend 1 2 5 121.82401 -0.00425
20 Bend 2 3 4 104.86752 -0.00220
21 Bend 2 5 6 119.07929 -0.00162
22 Bend 2 5 10 120.46218 0.00798
23 Bend 3 2 5 120.68630 0.01208
24 Bend 5 6 7 119.18752 0.00106
25 Bend 5 6 15 122.93166 0.00164
26 Bend 5 10 9 118.52035 -0.00062
27 Bend 5 10 17 122.36300 0.00187
28 Bend 6 5 10 120.45821 -0.00636
29 Bend 6 7 8 123.48672 0.00472
30 Bend 6 7 16 118.88479 -0.00346
31 Bend 7 6 15 117.88070 -0.00270
32 Bend 7 8 9 114.63124 0.00137
33 Bend 7 8 14 120.44388 -0.00620
34 Bend 8 7 16 117.62831 -0.00126
35 Bend 8 9 10 123.71529 -0.00017
36 Bend 8 9 11 120.90077 0.00313
37 Bend 9 8 14 124.92475 0.00483
38 Bend 9 10 17 119.11646 -0.00125
39 Bend 9 11 12 116.71651 -0.00048
40 Bend 9 11 13 116.49729 -0.00104
41 Bend 10 9 11 115.38363 -0.00295
42 Bend 12 11 13 125.04471 -0.00164
43 Torsion 1 2 3 4 0.07137 0.00002
44 Torsion 1 2 5 6 179.59656 -0.00002
45 Torsion 1 2 5 10 -0.60850 -0.00005
46 Torsion 2 5 6 7 179.61444 -0.00005
47 Torsion 2 5 6 15 -0.25869 -0.00001
48 Torsion 2 5 10 9 -179.63044 0.00010
49 Torsion 2 5 10 17 0.20923 0.00005
50 Torsion 3 2 5 6 -0.56250 -0.00007
51 Torsion 3 2 5 10 179.23244 -0.00011
52 Torsion 4 3 2 5 -179.77629 0.00006
53 Torsion 5 6 7 8 -0.02389 0.00001
54 Torsion 5 6 7 16 -179.86416 0.00004
55 Torsion 5 10 9 8 0.06178 -0.00005
56 Torsion 5 10 9 11 179.85773 -0.00008
57 Torsion 6 5 10 9 0.16166 0.00007
58 Torsion 6 5 10 17 -179.99867 0.00002
59 Torsion 6 7 8 9 0.22689 0.00005
60 Torsion 6 7 8 14 -179.64976 0.00003
61 Torsion 7 6 5 10 -0.18051 -0.00005
62 Torsion 7 8 9 10 -0.24648 -0.00000
63 Torsion 7 8 9 11 179.96836 0.00004
64 Torsion 8 7 6 15 179.85563 -0.00003
65 Torsion 8 9 10 17 -179.78320 -0.00000
66 Torsion 8 9 11 12 -94.91647 -0.00652
67 Torsion 8 9 11 13 99.33882 0.00638
68 Torsion 9 8 7 16 -179.93098 0.00001
69 Torsion 10 5 6 15 179.94636 -0.00000
70 Torsion 10 9 8 14 179.62382 -0.00000
71 Torsion 10 9 11 12 85.28134 -0.00648
72 Torsion 10 9 11 13 -80.46337 0.00642
73 Torsion 11 9 8 14 -0.16134 0.00005
74 Torsion 11 9 10 17 0.01275 -0.00004
75 Torsion 14 8 7 16 0.19237 -0.00001
76 Torsion 15 6 7 16 0.01537 0.00000
Restricting large step in mode 14 eval= 3.1D-02 step=-4.3D-01 new=-3.0D-01
Restricting large step in mode 44 eval= 4.8D-01 step= 3.6D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.47593E-07
Largest S eigenvalue : 7.80784E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.48D-07 2.04D-06 2.21D-06 7.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 1240.4
Time prior to 1st pass: 1240.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.8933873887 -1.49D+03 2.89D-03 3.79D-01 1275.2
d= 0,ls=0.0,diis 2 -715.9297166725 -3.63D-02 2.25D-03 4.30D-02 1310.0
d= 0,ls=0.0,diis 3 -715.7791195817 1.51D-01 1.57D-03 9.61D-01 1344.4
d= 0,ls=0.0,diis 4 -715.9354196184 -1.56D-01 3.75D-04 1.47D-02 1379.6
d= 0,ls=0.0,diis 5 -715.9369628021 -1.54D-03 1.57D-04 1.01D-02 1414.5
d= 0,ls=0.0,diis 6 -715.9378901684 -9.27D-04 5.30D-05 7.54D-04 1450.1
d= 0,ls=0.0,diis 7 -715.9379662617 -7.61D-05 2.19D-05 1.52D-04 1485.3
d= 0,ls=0.0,diis 8 -715.9379800026 -1.37D-05 8.02D-06 2.13D-05 1521.3
d= 0,ls=0.0,diis 9 -715.9379825882 -2.59D-06 3.99D-06 7.32D-06 1555.7
d= 0,ls=0.0,diis 10 -715.9379832564 -6.68D-07 1.72D-06 1.08D-06 1591.2
Total DFT energy = -715.937983256395
One electron energy = -2507.716090511489
Coulomb energy = 1110.451035422268
Exchange-Corr. energy = -89.816925336574
Nuclear repulsion energy = 771.143997169400
Numeric. integr. density = 94.000003052843
Total iterative time = 350.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888950D+01
MO Center= -2.2D+00, 2.5D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553297 3 O s 60 0.461725 3 O s
111 -0.076030 5 C s 72 -0.064164 3 O s
169 0.052968 7 C s 68 0.049346 3 O s
43 0.046365 2 N s 45 0.025261 2 N py
Vector 2 Occ=2.000000D+00 E=-1.882870D+01
MO Center= -1.1D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553271 1 O s 2 0.461852 1 O s
14 -0.063973 1 O s 43 0.054250 2 N s
111 -0.051580 5 C s 10 0.051139 1 O s
227 0.041340 9 C s 45 -0.029320 2 N py
142 -0.028333 6 C py
Vector 3 Occ=2.000000D+00 E=-1.880550D+01
MO Center= 2.8D+00, -8.7D-01, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553239 12 O s 302 0.461892 12 O s
314 -0.048518 12 O s 310 0.047728 12 O s
227 0.039460 9 C s
Vector 4 Occ=2.000000D+00 E=-1.880533D+01
MO Center= 1.1D+00, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553239 13 O s 331 0.461897 13 O s
343 -0.048041 13 O s 339 0.047607 13 O s
227 0.038115 9 C s
Vector 5 Occ=2.000000D+00 E=-1.875086D+01
MO Center= 9.3D-01, 1.8D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461913 14 O s
368 0.052974 14 O s 223 -0.035470 9 C s
165 -0.027631 7 C s 194 0.026409 8 C s
Vector 6 Occ=2.000000D+00 E=-1.423797D+01
MO Center= -1.4D+00, -5.4D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559865 2 N s 31 0.455954 2 N s
39 0.059897 2 N s 111 0.053018 5 C s
169 -0.036058 7 C s 35 0.025216 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422703D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559852 11 N s 273 0.455903 11 N s
281 0.053602 11 N s 277 0.028190 11 N s
Vector 8 Occ=2.000000D+00 E=-9.995282D+00
MO Center= -8.0D-01, 7.8D-02, -1.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565871 5 C s 99 0.450391 5 C s
107 0.074658 5 C s 103 0.033805 5 C s
43 -0.029452 2 N s 126 -0.026776 5 C dzz
Vector 9 Occ=2.000000D+00 E=-9.989637D+00
MO Center= 4.0D-01, 1.3D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565820 8 C s 186 0.450700 8 C s
194 0.062073 8 C s 190 0.037702 8 C s
Vector 10 Occ=2.000000D+00 E=-9.976300D+00
MO Center= 6.7D-01, -8.7D-02, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565774 9 C s 215 0.450411 9 C s
223 0.077750 9 C s 111 0.035091 5 C s
219 0.034732 9 C s 237 -0.025981 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.953229D+00
MO Center= 1.0D-01, -6.9D-01, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565767 10 C s 244 0.450435 10 C s
169 -0.075931 7 C s 111 0.064441 5 C s
248 0.046955 10 C s 252 0.032780 10 C s
165 0.030297 7 C s
Vector 12 Occ=2.000000D+00 E=-9.947968D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565723 6 C s 128 0.450567 6 C s
132 0.046184 6 C s 227 -0.039369 9 C s
136 0.035266 6 C s 111 0.028996 5 C s
223 0.025642 9 C s
Vector 13 Occ=2.000000D+00 E=-9.931398D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565688 7 C s 157 0.450688 7 C s
165 0.053626 7 C s 161 0.039142 7 C s
169 -0.031242 7 C s 111 0.030157 5 C s
252 0.025733 10 C s
Vector 14 Occ=2.000000D+00 E=-1.152543D+00
MO Center= -1.3D+00, -5.8D-01, -2.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.346265 2 N s 64 0.305010 3 O s
6 0.221993 1 O s 68 0.175852 3 O s
277 0.133270 11 N s 10 0.124563 1 O s
31 -0.117760 2 N s 60 -0.102359 3 O s
111 0.100881 5 C s 39 0.098004 2 N s
Vector 15 Occ=2.000000D+00 E=-1.152284D+00
MO Center= 1.4D+00, -1.0D+00, 1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.373124 11 N s 306 0.249226 12 O s
335 0.248339 13 O s 281 0.144279 11 N s
310 0.139759 12 O s 339 0.138962 13 O s
273 -0.131364 11 N s 35 -0.119533 2 N s
285 0.119459 11 N s 64 -0.108833 3 O s
Vector 16 Occ=2.000000D+00 E=-1.016986D+00
MO Center= -1.6D+00, -6.8D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.385292 3 O s 6 -0.348850 1 O s
68 0.264455 3 O s 10 -0.248424 1 O s
37 0.140464 2 N py 60 -0.127771 3 O s
2 0.118626 1 O s 35 -0.110307 2 N s
33 0.094869 2 N py 59 -0.083581 3 O s
Vector 17 Occ=2.000000D+00 E=-9.893046D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359224 12 O s 335 -0.360025 13 O s
310 0.225368 12 O s 339 -0.226121 13 O s
278 0.163137 11 N px 302 -0.120134 12 O s
331 0.120424 13 O s 280 -0.115767 11 N pz
274 0.114727 11 N px 307 -0.089839 12 O px
Vector 18 Occ=2.000000D+00 E=-9.560290D-01
MO Center= 7.4D-01, 1.6D+00, 1.9D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.459538 14 O s 368 0.331245 14 O s
190 0.224375 8 C s 360 -0.157214 14 O s
194 0.139498 8 C s 359 -0.103186 14 O s
186 -0.099473 8 C s 367 -0.090167 14 O pz
219 0.087491 9 C s 252 0.081696 10 C s
Vector 19 Occ=2.000000D+00 E=-8.586547D-01
MO Center= -7.7D-01, 1.2D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.315568 5 C s 248 0.183549 10 C s
6 -0.169601 1 O s 132 0.169652 6 C s
35 0.155922 2 N s 10 -0.130002 1 O s
219 0.127662 9 C s 99 -0.114514 5 C s
64 -0.100661 3 O s 38 0.096456 2 N pz
Vector 20 Occ=2.000000D+00 E=-7.980753D-01
MO Center= -8.2D-02, -1.6D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.289418 9 C s 35 -0.197202 2 N s
248 0.168725 10 C s 6 0.141591 1 O s
285 -0.130445 11 N s 39 -0.119921 2 N s
364 -0.115964 14 O s 10 0.111641 1 O s
223 0.109093 9 C s 215 -0.105301 9 C s
Vector 21 Occ=2.000000D+00 E=-7.538570D-01
MO Center= -3.0D-01, 8.0D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.282947 7 C s 132 0.274314 6 C s
219 -0.161345 9 C s 285 0.124802 11 N s
35 -0.120926 2 N s 165 0.111591 7 C s
157 -0.103280 7 C s 128 -0.100683 6 C s
277 -0.098836 11 N s 111 -0.093858 5 C s
Vector 22 Occ=2.000000D+00 E=-6.981157D-01
MO Center= -2.7D-01, -1.3D-01, -4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.272346 10 C s 111 -0.230387 5 C s
35 -0.167532 2 N s 103 0.164865 5 C s
277 -0.141741 11 N s 285 0.140783 11 N s
169 0.135632 7 C s 161 -0.124779 7 C s
252 0.111727 10 C s 67 -0.106044 3 O pz
Vector 23 Occ=2.000000D+00 E=-6.481035D-01
MO Center= -1.5D-01, 4.9D-01, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.235065 6 C s 190 -0.222507 8 C s
277 0.180433 11 N s 35 -0.127985 2 N s
169 0.126060 7 C s 103 0.118067 5 C s
306 -0.118197 12 O s 335 -0.118240 13 O s
364 0.117597 14 O s 281 0.108415 11 N s
Vector 24 Occ=2.000000D+00 E=-6.096503D-01
MO Center= -9.6D-01, 3.5D-02, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.276324 5 C s 169 -0.222906 7 C s
38 -0.171391 2 N pz 190 -0.161795 8 C s
67 0.154811 3 O pz 248 0.155215 10 C s
36 -0.147258 2 N px 65 0.137104 3 O px
132 0.126525 6 C s 34 -0.114743 2 N pz
Vector 25 Occ=2.000000D+00 E=-5.902614D-01
MO Center= -4.7D-02, 6.4D-01, 2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.243298 7 C s 248 0.154244 10 C s
169 -0.150979 7 C s 221 -0.131080 9 C py
190 -0.129866 8 C s 192 0.130216 8 C py
219 -0.121084 9 C s 103 -0.110128 5 C s
399 0.106002 16 H s 105 -0.099601 5 C py
Vector 26 Occ=2.000000D+00 E=-5.376939D-01
MO Center= -9.1D-03, -6.4D-01, -3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.326115 5 C s 227 -0.228490 9 C s
277 0.199649 11 N s 10 -0.166267 1 O s
306 -0.166893 12 O s 335 -0.165863 13 O s
310 -0.161546 12 O s 339 -0.160197 13 O s
6 -0.151215 1 O s 142 0.126154 6 C py
Vector 27 Occ=2.000000D+00 E=-5.351647D-01
MO Center= -4.0D-01, -7.2D-01, -9.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.261561 1 O s 6 0.237235 1 O s
8 -0.169283 1 O py 35 -0.169804 2 N s
111 -0.168446 5 C s 277 0.157967 11 N s
306 -0.140344 12 O s 335 -0.140661 13 O s
310 -0.135705 12 O s 339 -0.136235 13 O s
Vector 28 Occ=2.000000D+00 E=-5.079626D-01
MO Center= -1.4D+00, -4.8D-01, -2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.247268 2 N px 38 -0.185481 2 N pz
40 0.163514 2 N px 32 0.160493 2 N px
65 0.139912 3 O px 42 -0.122864 2 N pz
34 -0.120338 2 N pz 7 0.118343 1 O px
67 -0.114685 3 O pz 69 0.110411 3 O px
Vector 29 Occ=2.000000D+00 E=-5.049660D-01
MO Center= 7.1D-01, -3.6D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.207273 11 N py 280 0.160029 11 N pz
275 0.135860 11 N py 283 0.123392 11 N py
276 0.104920 11 N pz 308 0.103934 12 O py
338 0.102359 13 O pz 284 0.101508 11 N pz
134 0.097099 6 C py 251 -0.093266 10 C pz
Vector 30 Occ=2.000000D+00 E=-4.956136D-01
MO Center= 3.5D-01, -5.5D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.303101 7 C s 227 -0.283627 9 C s
285 0.196998 11 N s 230 -0.158941 9 C pz
200 -0.151565 8 C py 103 -0.146375 5 C s
279 -0.128768 11 N py 278 0.126257 11 N px
228 -0.124490 9 C px 339 -0.123656 13 O s
Vector 31 Occ=2.000000D+00 E=-4.770718D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.251294 12 O s 339 -0.250345 13 O s
307 0.222680 12 O px 306 0.218057 12 O s
335 -0.217211 13 O s 278 -0.194068 11 N px
338 -0.159431 13 O pz 303 0.155525 12 O px
337 0.153276 13 O py 280 0.142385 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.512338D-01
MO Center= -2.5D-01, 4.2D-01, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.218035 7 C s 190 -0.188495 8 C s
250 0.172149 10 C py 409 -0.157352 17 H s
364 0.156298 14 O s 368 0.153091 14 O s
111 -0.151665 5 C s 135 0.126659 6 C pz
246 0.121500 10 C py 408 -0.117672 17 H s
Vector 33 Occ=2.000000D+00 E=-4.501996D-01
MO Center= 5.7D-01, -9.9D-02, 7.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.201790 9 C s 251 0.149705 10 C pz
280 0.134940 11 N pz 279 0.127709 11 N py
222 -0.122588 9 C pz 225 -0.118218 9 C py
169 -0.111289 7 C s 221 -0.107456 9 C py
247 0.107819 10 C pz 192 0.101788 8 C py
Vector 34 Occ=2.000000D+00 E=-4.440299D-01
MO Center= -1.6D+00, -1.7D-01, -2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.251699 3 O py 68 0.239569 3 O s
169 0.220670 7 C s 70 0.193442 3 O py
62 0.175315 3 O py 8 0.173549 1 O py
64 0.171501 3 O s 37 -0.166137 2 N py
111 -0.162623 5 C s 10 -0.145721 1 O s
Vector 35 Occ=2.000000D+00 E=-4.277200D-01
MO Center= -4.1D-01, 1.0D+00, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.192662 7 C py 399 0.150273 16 H s
250 0.148888 10 C py 159 0.135534 7 C py
135 -0.127535 6 C pz 409 -0.121236 17 H s
389 0.115607 15 H s 133 -0.111221 6 C px
398 0.107286 16 H s 246 0.102381 10 C py
Vector 36 Occ=2.000000D+00 E=-3.999183D-01
MO Center= 1.4D-01, 8.3D-01, 6.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.162820 8 C px 365 0.125150 14 O px
193 -0.122923 8 C pz 220 0.115671 9 C px
187 0.103831 8 C px 369 0.102330 14 O px
162 0.098004 7 C px 249 0.092737 10 C px
195 0.089890 8 C px 367 -0.090188 14 O pz
Vector 37 Occ=2.000000D+00 E=-3.805656D-01
MO Center= -1.6D-01, 1.5D+00, 6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.163881 7 C s 193 0.158855 8 C pz
368 -0.158447 14 O s 227 -0.156038 9 C s
367 -0.155266 14 O pz 366 -0.144896 14 O py
389 -0.137473 15 H s 364 -0.135106 14 O s
191 0.125628 8 C px 200 -0.115433 8 C py
Vector 38 Occ=2.000000D+00 E=-3.723376D-01
MO Center= 1.7D-01, 1.3D+00, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.200381 7 C s 367 0.192470 14 O pz
368 0.176157 14 O s 227 -0.149312 9 C s
192 -0.142483 8 C py 363 0.136727 14 O pz
163 0.129079 7 C py 371 0.126958 14 O pz
364 0.125300 14 O s 365 0.123386 14 O px
Vector 39 Occ=2.000000D+00 E=-3.532253D-01
MO Center= -1.5D+00, 1.4D-02, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.265872 3 O px 69 0.237203 3 O px
67 -0.204339 3 O pz 71 -0.182253 3 O pz
61 0.181320 3 O px 63 -0.139371 3 O pz
7 -0.135096 1 O px 66 0.114414 3 O py
11 -0.112784 1 O px 9 0.102730 1 O pz
Vector 40 Occ=2.000000D+00 E=-3.344971D-01
MO Center= -3.7D-01, 2.1D-01, -3.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164857 1 O px 365 0.154139 14 O px
11 0.142618 1 O px 104 -0.131069 5 C px
9 -0.128220 1 O pz 369 0.128600 14 O px
367 -0.113857 14 O pz 3 0.112964 1 O px
13 -0.110940 1 O pz 361 0.104963 14 O px
Vector 41 Occ=2.000000D+00 E=-3.048411D-01
MO Center= -1.2D+00, -1.4D+00, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.316583 1 O pz 13 0.284054 1 O pz
7 0.257792 1 O px 11 0.237763 1 O px
5 0.219256 1 O pz 169 -0.213133 7 C s
3 0.179548 1 O px 66 -0.144496 3 O py
70 -0.134315 3 O py 43 -0.128575 2 N s
Vector 42 Occ=2.000000D+00 E=-3.027156D-01
MO Center= 7.3D-01, -2.3D-01, 8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.208324 12 O pz 313 0.177519 12 O pz
336 -0.157785 13 O px 305 0.144152 12 O pz
340 -0.132087 13 O px 220 -0.126928 9 C px
133 0.123003 6 C px 332 -0.110201 13 O px
337 -0.110279 13 O py 162 0.101613 7 C px
Vector 43 Occ=2.000000D+00 E=-2.944831D-01
MO Center= 1.5D+00, -8.2D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.260919 12 O py 312 0.226202 12 O py
337 -0.202774 13 O py 338 -0.198706 13 O pz
341 -0.180503 13 O py 304 0.178699 12 O py
342 -0.166538 13 O pz 333 -0.137437 13 O py
334 -0.137004 13 O pz 309 0.114679 12 O pz
Vector 44 Occ=2.000000D+00 E=-2.778073D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.207205 13 O px 340 0.196599 13 O px
227 0.184595 9 C s 308 -0.182932 12 O py
111 -0.179393 5 C s 309 0.167485 12 O pz
312 -0.165841 12 O py 313 0.158165 12 O pz
337 -0.157125 13 O py 307 0.149542 12 O px
Vector 45 Occ=2.000000D+00 E=-2.591021D-01
MO Center= 8.5D-01, -2.8D-01, 9.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.239660 13 O px 340 0.210523 13 O px
309 -0.183580 12 O pz 332 0.165159 13 O px
308 0.162938 12 O py 313 -0.161978 12 O pz
312 0.147607 12 O py 305 -0.126501 12 O pz
162 0.118338 7 C px 304 0.111477 12 O py
Vector 46 Occ=2.000000D+00 E=-2.336315D-01
MO Center= -1.2D-02, -4.8D-02, -4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154422 1 O px 11 0.149206 1 O px
365 -0.146929 14 O px 336 -0.130882 13 O px
369 -0.129731 14 O px 220 0.120144 9 C px
9 -0.116879 1 O pz 104 -0.116959 5 C px
340 -0.117224 13 O px 13 -0.113029 1 O pz
Vector 47 Occ=2.000000D+00 E=-2.282484D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.438945 7 C s 366 -0.339458 14 O py
370 -0.313011 14 O py 227 -0.308127 9 C s
362 -0.236106 14 O py 365 0.200513 14 O px
200 -0.190670 8 C py 369 0.187244 14 O px
285 0.177530 11 N s 196 0.160134 8 C py
Vector 48 Occ=0.000000D+00 E=-1.698795D-01
MO Center= -5.9D-01, -3.5D-04, -7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.226191 2 N px 36 0.219580 2 N px
42 -0.172487 2 N pz 11 -0.168206 1 O px
38 -0.168246 2 N pz 7 -0.160249 1 O px
32 0.145285 2 N px 365 -0.140367 14 O px
369 -0.132567 14 O px 13 0.129002 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.264275D-01
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.287848 11 N py 279 0.267755 11 N py
284 0.258202 11 N pz 280 0.242312 11 N pz
312 -0.207151 12 O py 341 -0.205920 13 O py
337 -0.194749 13 O py 342 -0.193603 13 O pz
308 -0.192389 12 O py 313 -0.190442 12 O pz
Vector 50 Occ=0.000000D+00 E=-8.795186D-02
MO Center= -1.9D-01, 6.6D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.235007 7 C px 224 0.233602 9 C px
137 0.219354 6 C px 253 -0.219482 10 C px
170 -0.207172 7 C px 141 0.195056 6 C px
257 -0.190400 10 C px 220 0.186781 9 C px
162 -0.177205 7 C px 168 0.175616 7 C pz
Vector 51 Occ=0.000000D+00 E=-6.004288D-02
MO Center= -2.5D+00, -1.6D-01, -3.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.214035 5 C s 91 -0.768338 4 H s
391 -0.597971 15 H s 90 -0.553699 4 H s
140 0.478249 6 C s 142 0.465576 6 C py
68 0.413598 3 O s 172 0.404906 7 C pz
227 -0.397775 9 C s 169 -0.394802 7 C s
Vector 52 Occ=0.000000D+00 E=-4.968891D-02
MO Center= -2.4D-01, 6.3D-01, 2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.453389 5 C px 114 -0.338757 5 C pz
108 0.311582 5 C px 257 -0.306305 10 C px
195 0.274352 8 C px 141 -0.268421 6 C px
110 -0.234159 5 C pz 259 0.219558 10 C pz
143 0.213584 6 C pz 104 0.207259 5 C px
Vector 53 Occ=0.000000D+00 E=-2.296975D-02
MO Center= -1.8D+00, 9.3D-01, -1.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.665818 5 C s 391 -2.026742 15 H s
142 1.925242 6 C py 169 -1.885696 7 C s
140 1.659131 6 C s 172 1.657314 7 C pz
227 -1.408161 9 C s 113 1.186061 5 C py
401 -1.069844 16 H s 411 -0.937449 17 H s
Vector 54 Occ=0.000000D+00 E=-6.791670D-03
MO Center= -1.1D+00, 9.6D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.213903 2 N s 285 2.594518 11 N s
401 -2.024512 16 H s 171 1.638609 7 C py
227 -1.501378 9 C s 114 1.469422 5 C pz
229 1.201012 9 C py 391 -1.133482 15 H s
113 1.105083 5 C py 172 1.015452 7 C pz
Vector 55 Occ=0.000000D+00 E=-3.921161D-03
MO Center= -3.7D-01, -6.4D-01, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.560339 7 C s 258 3.504563 10 C py
411 3.390549 17 H s 43 -2.806397 2 N s
229 -2.612640 9 C py 111 -1.827244 5 C s
114 -1.787655 5 C pz 285 -1.715808 11 N s
391 -1.686544 15 H s 113 -1.580827 5 C py
Vector 56 Occ=0.000000D+00 E= 1.177223D-02
MO Center= -5.9D-01, -1.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.060663 9 C s 285 -2.915099 11 N s
142 -2.792921 6 C py 111 -2.307990 5 C s
411 -2.253153 17 H s 43 -2.151290 2 N s
391 2.100180 15 H s 198 1.928448 8 C s
401 -1.850454 16 H s 200 1.759004 8 C py
Vector 57 Occ=0.000000D+00 E= 2.350661D-02
MO Center= -8.0D-01, 2.1D+00, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 -4.166086 16 H s 171 3.904612 7 C py
391 3.643687 15 H s 169 -3.220905 7 C s
111 3.088563 5 C s 229 2.493628 9 C py
43 -2.229971 2 N s 72 1.854179 3 O s
141 1.773226 6 C px 143 1.645295 6 C pz
Vector 58 Occ=0.000000D+00 E= 3.063213D-02
MO Center= -9.0D-01, 5.7D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.847898 9 C px 257 -0.724056 10 C px
141 -0.678193 6 C px 199 -0.578934 8 C px
230 -0.553623 9 C pz 143 0.547599 6 C pz
343 -0.543074 13 O s 314 0.530677 12 O s
286 -0.492368 11 N px 259 0.477210 10 C pz
Vector 59 Occ=0.000000D+00 E= 3.496279D-02
MO Center= -2.2D-01, -7.0D-02, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.203497 5 C s 227 -5.910477 9 C s
391 -3.646295 15 H s 142 3.509420 6 C py
200 -2.904932 8 C py 230 -2.805828 9 C pz
228 -2.681169 9 C px 285 2.499364 11 N s
172 2.207985 7 C pz 114 -2.165834 5 C pz
Vector 60 Occ=0.000000D+00 E= 5.366669D-02
MO Center= -2.0D-01, 1.2D+00, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.164656 5 C s 172 0.998870 7 C pz
170 -0.799278 7 C px 257 0.797622 10 C px
142 0.562957 6 C py 169 -0.540940 7 C s
141 0.502986 6 C px 112 -0.395143 5 C px
259 -0.371584 10 C pz 228 -0.364897 9 C px
Vector 61 Occ=0.000000D+00 E= 5.456257D-02
MO Center= -9.7D-01, -1.7D-01, -1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.042736 5 C s 169 -6.419484 7 C s
142 4.260196 6 C py 43 -3.402995 2 N s
143 3.379101 6 C pz 140 2.971084 6 C s
411 -2.788349 17 H s 172 2.724932 7 C pz
227 -2.596080 9 C s 258 -2.260591 10 C py
Vector 62 Occ=0.000000D+00 E= 6.785971D-02
MO Center= -7.1D-02, 1.0D-01, -6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.322373 13 O s 141 -0.948053 6 C px
314 -0.838151 12 O s 257 0.727545 10 C px
201 -0.644327 8 C pz 143 0.634642 6 C pz
111 -0.615675 5 C s 286 0.616240 11 N px
259 -0.591422 10 C pz 285 -0.514890 11 N s
Vector 63 Occ=0.000000D+00 E= 6.968352D-02
MO Center= 4.7D-01, -3.3D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.350091 5 C s 285 3.281474 11 N s
411 -2.695213 17 H s 43 -2.399081 2 N s
45 -2.172250 2 N py 140 2.062360 6 C s
314 -1.952928 12 O s 401 -1.843861 16 H s
72 1.774321 3 O s 14 -1.711856 1 O s
Vector 64 Occ=0.000000D+00 E= 7.253090D-02
MO Center= -1.7D+00, 1.0D+00, -1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.578449 5 C s 43 7.831788 2 N s
142 5.290289 6 C py 172 4.500498 7 C pz
72 -4.067691 3 O s 169 -4.084970 7 C s
114 3.901406 5 C pz 140 3.625632 6 C s
227 -3.393736 9 C s 401 -3.171528 16 H s
Vector 65 Occ=0.000000D+00 E= 8.056623D-02
MO Center= -6.0D-01, 5.4D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.024598 5 C s 112 -2.312645 5 C px
169 -2.084463 7 C s 114 1.791227 5 C pz
142 1.638638 6 C py 257 1.312165 10 C px
141 1.252854 6 C px 172 1.039707 7 C pz
201 -0.983271 8 C pz 44 0.859296 2 N px
Vector 66 Occ=0.000000D+00 E= 8.147465D-02
MO Center= -1.2D+00, 6.8D-01, -1.0D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.443958 5 C s 169 -9.489346 7 C s
142 4.920420 6 C py 143 3.578175 6 C pz
140 3.381321 6 C s 172 3.025268 7 C pz
285 -2.933487 11 N s 72 2.714358 3 O s
230 2.669724 9 C pz 43 -2.618347 2 N s
Vector 67 Occ=0.000000D+00 E= 8.426087D-02
MO Center= -6.8D-02, 4.8D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.772875 5 C s 229 5.541207 9 C py
258 -5.229882 10 C py 113 4.991230 5 C py
169 -4.861132 7 C s 171 4.393237 7 C py
401 -3.904615 16 H s 228 -3.833846 9 C px
257 3.177537 10 C px 72 2.862387 3 O s
Vector 68 Occ=0.000000D+00 E= 9.093678D-02
MO Center= -6.3D-01, 1.2D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.403335 5 C s 391 -3.886624 15 H s
172 3.688411 7 C pz 171 2.555001 7 C py
140 2.337550 6 C s 169 -2.196134 7 C s
141 -2.145067 6 C px 43 -2.053905 2 N s
113 2.007066 5 C py 143 -1.901540 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.017851D-01
MO Center= 1.1D-01, -1.1D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.534209 5 C s 169 -20.772866 7 C s
258 -9.446399 10 C py 143 9.364517 6 C pz
411 -8.665774 17 H s 142 8.306457 6 C py
227 -6.217029 9 C s 257 6.221702 10 C px
172 6.057319 7 C pz 229 5.375089 9 C py
Vector 70 Occ=0.000000D+00 E= 1.064132D-01
MO Center= -5.5D-01, 5.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.163667 9 C s 111 -17.073131 5 C s
285 -10.333686 11 N s 200 9.913454 8 C py
142 -9.047841 6 C py 230 8.898507 9 C pz
199 -7.698800 8 C px 228 7.398325 9 C px
172 -6.978341 7 C pz 259 -6.431114 10 C pz
Vector 71 Occ=0.000000D+00 E= 1.087347D-01
MO Center= 1.5D-01, 1.5D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.770419 5 C px 111 2.536751 5 C s
343 -2.484175 13 O s 314 2.431188 12 O s
114 -2.414093 5 C pz 259 2.356356 10 C pz
257 -2.227007 10 C px 286 -2.155204 11 N px
143 1.791100 6 C pz 230 -1.680115 9 C pz
Vector 72 Occ=0.000000D+00 E= 1.104752D-01
MO Center= -2.1D-01, 4.8D-02, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.020915 7 C s 258 4.896471 10 C py
43 -3.867361 2 N s 411 3.786049 17 H s
14 3.292464 1 O s 111 -3.121243 5 C s
113 -3.059224 5 C py 401 -2.739526 16 H s
45 2.614717 2 N py 257 -2.540431 10 C px
Vector 73 Occ=0.000000D+00 E= 1.146122D-01
MO Center= 4.7D-01, 7.1D-02, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.521967 12 O s 343 -3.523550 13 O s
286 -2.423696 11 N px 141 -1.879330 6 C px
170 1.828744 7 C px 288 1.784676 11 N pz
172 -1.394815 7 C pz 143 1.269721 6 C pz
287 -1.203518 11 N py 315 -1.095366 12 O px
Vector 74 Occ=0.000000D+00 E= 1.219532D-01
MO Center= -5.1D-01, 1.7D+00, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 11.301017 7 C py 142 -9.326167 6 C py
401 -9.067519 16 H s 111 -7.999633 5 C s
229 6.728001 9 C py 169 6.349635 7 C s
43 6.188431 2 N s 285 5.999536 11 N s
170 -5.703445 7 C px 258 -5.507066 10 C py
Vector 75 Occ=0.000000D+00 E= 1.247124D-01
MO Center= -1.0D-01, 5.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.678198 9 C px 343 -4.428961 13 O s
314 4.303076 12 O s 286 -4.226207 11 N px
230 -3.626488 9 C pz 288 3.083373 11 N pz
199 -2.427594 8 C px 229 2.155048 9 C py
201 2.020390 8 C pz 287 -1.996044 11 N py
Vector 76 Occ=0.000000D+00 E= 1.309260D-01
MO Center= -9.2D-01, 1.3D+00, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 24.360902 7 C s 111 -17.986318 5 C s
143 -10.527047 6 C pz 391 -9.505102 15 H s
227 -9.200761 9 C s 43 8.032687 2 N s
141 -7.792869 6 C px 171 -7.726417 7 C py
401 7.468634 16 H s 200 -6.955760 8 C py
Vector 77 Occ=0.000000D+00 E= 1.437631D-01
MO Center= -2.8D-01, 8.0D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.657322 7 C s 227 -21.006097 9 C s
200 -14.553322 8 C py 43 -13.118606 2 N s
114 -9.280066 5 C pz 229 -7.933724 9 C py
199 7.759596 8 C px 113 -6.751016 5 C py
111 -6.181964 5 C s 171 -6.190368 7 C py
Vector 78 Occ=0.000000D+00 E= 1.465094D-01
MO Center= -1.3D-01, 2.2D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.316208 7 C s 227 -17.681728 9 C s
111 -10.661519 5 C s 229 -9.009690 9 C py
199 7.611768 8 C px 200 -7.090877 8 C py
201 6.080245 8 C pz 230 -5.827257 9 C pz
171 -5.556573 7 C py 258 5.309493 10 C py
Vector 79 Occ=0.000000D+00 E= 1.505916D-01
MO Center= 2.9D-01, -4.2D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.735914 5 C s 169 -14.903620 7 C s
43 -13.141992 2 N s 143 7.044682 6 C pz
142 5.193272 6 C py 230 4.397766 9 C pz
14 4.013560 1 O s 228 3.724284 9 C px
114 -3.292937 5 C pz 200 3.073934 8 C py
Vector 80 Occ=0.000000D+00 E= 1.520661D-01
MO Center= 1.7D-01, 7.0D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.617175 8 C px 228 -5.321660 9 C px
257 4.645248 10 C px 170 -4.599997 7 C px
112 -4.403186 5 C px 141 4.404906 6 C px
201 -3.846019 8 C pz 172 3.757416 7 C pz
230 3.613567 9 C pz 259 -3.356882 10 C pz
Vector 81 Occ=0.000000D+00 E= 1.616954D-01
MO Center= -1.8D-01, 3.4D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 43.535485 9 C s 111 -25.431795 5 C s
200 23.797718 8 C py 172 -18.173990 7 C pz
169 -15.818892 7 C s 199 -13.863915 8 C px
170 -13.076828 7 C px 198 10.071200 8 C s
140 -9.443665 6 C s 230 9.319367 9 C pz
Vector 82 Occ=0.000000D+00 E= 1.665344D-01
MO Center= 1.3D-01, -8.6D-03, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.913558 7 C s 111 -17.000699 5 C s
285 13.561380 11 N s 227 -10.637794 9 C s
230 -8.288446 9 C pz 113 -7.078727 5 C py
140 -6.390765 6 C s 228 -5.774757 9 C px
200 -5.327393 8 C py 171 -4.699666 7 C py
Vector 83 Occ=0.000000D+00 E= 1.718063D-01
MO Center= -2.8D-01, -1.8D-01, -8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.044334 12 O s 343 -4.201354 13 O s
286 -4.140012 11 N px 227 3.417704 9 C s
288 3.422523 11 N pz 228 3.404819 9 C px
112 -3.155444 5 C px 230 -2.765130 9 C pz
199 -2.343294 8 C px 172 -2.210031 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.752311D-01
MO Center= 1.9D-01, 3.6D-01, 6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.740333 7 C s 227 -22.050503 9 C s
229 -11.383982 9 C py 200 -10.611255 8 C py
170 8.272798 7 C px 172 7.553842 7 C pz
113 -6.023480 5 C py 171 -5.845104 7 C py
43 -5.069297 2 N s 140 5.060992 6 C s
Vector 85 Occ=0.000000D+00 E= 1.802949D-01
MO Center= -5.5D-01, 4.8D-02, -6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 56.936356 5 C s 169 -43.483786 7 C s
142 23.713627 6 C py 172 17.884623 7 C pz
143 14.849702 6 C pz 227 -14.867434 9 C s
198 -14.572279 8 C s 170 12.429865 7 C px
113 9.918692 5 C py 140 9.770711 6 C s
Vector 86 Occ=0.000000D+00 E= 1.853145D-01
MO Center= -2.7D-01, -2.4D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.271392 9 C s 169 -25.064986 7 C s
200 19.518572 8 C py 111 -16.936075 5 C s
172 -14.552145 7 C pz 170 -13.865106 7 C px
142 -13.476184 6 C py 199 -12.577405 8 C px
229 10.222611 9 C py 140 -9.209664 6 C s
Vector 87 Occ=0.000000D+00 E= 1.977374D-01
MO Center= -4.7D-01, -6.6D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.463531 5 C px 230 3.453933 9 C pz
228 -2.319914 9 C px 286 2.234089 11 N px
343 2.199900 13 O s 141 -2.113880 6 C px
288 -2.034735 11 N pz 229 -1.912794 9 C py
314 -1.870106 12 O s 114 -1.813034 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.035240D-01
MO Center= -3.8D-02, 6.4D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.621647 7 C s 285 -15.408619 11 N s
229 -13.532858 9 C py 227 -13.261905 9 C s
228 10.651173 9 C px 43 8.089883 2 N s
198 -7.177089 8 C s 111 -6.934697 5 C s
200 -6.811376 8 C py 230 6.594626 9 C pz
Vector 89 Occ=0.000000D+00 E= 2.090819D-01
MO Center= -6.7D-01, 1.7D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.872548 7 C s 227 -21.841829 9 C s
43 18.167198 2 N s 200 -12.044418 8 C py
229 -9.135617 9 C py 172 8.409314 7 C pz
199 7.376439 8 C px 111 -7.071091 5 C s
114 6.823444 5 C pz 170 6.310643 7 C px
Vector 90 Occ=0.000000D+00 E= 2.163782D-01
MO Center= -1.6D-01, 5.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.002017 5 C s 169 -20.112191 7 C s
142 16.932077 6 C py 172 14.083082 7 C pz
43 -12.716693 2 N s 227 -11.729050 9 C s
140 11.378743 6 C s 170 10.936300 7 C px
285 -7.713786 11 N s 198 -7.647822 8 C s
Vector 91 Occ=0.000000D+00 E= 2.289891D-01
MO Center= 1.1D-01, 3.6D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.947788 5 C s 227 -11.389279 9 C s
140 9.681438 6 C s 172 8.576357 7 C pz
200 -8.544743 8 C py 43 -7.807187 2 N s
142 7.594707 6 C py 285 -7.399984 11 N s
170 7.329015 7 C px 391 -5.306890 15 H s
Vector 92 Occ=0.000000D+00 E= 2.319618D-01
MO Center= -2.3D-01, -4.3D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 32.188260 5 C s 227 -25.400116 9 C s
142 12.260705 6 C py 172 11.711920 7 C pz
200 -9.303571 8 C py 170 9.209500 7 C px
43 -8.929652 2 N s 143 8.967344 6 C pz
285 8.348622 11 N s 198 -8.096982 8 C s
Vector 93 Occ=0.000000D+00 E= 2.385307D-01
MO Center= 3.3D-01, -3.6D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.775897 7 C s 111 -6.714533 5 C s
142 -3.589490 6 C py 230 -3.114445 9 C pz
200 -3.040416 8 C py 286 2.954764 11 N px
44 2.545632 2 N px 314 -2.447189 12 O s
201 2.429997 8 C pz 172 -2.343054 7 C pz
Vector 94 Occ=0.000000D+00 E= 2.446953D-01
MO Center= -5.0D-01, 7.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.785049 5 C s 169 -45.310752 7 C s
142 21.575318 6 C py 143 14.864208 6 C pz
230 13.919478 9 C pz 198 -11.754391 8 C s
285 -11.542660 11 N s 228 11.166612 9 C px
140 9.954566 6 C s 172 9.668647 7 C pz
Vector 95 Occ=0.000000D+00 E= 2.524512D-01
MO Center= 2.8D-01, -4.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.102095 5 C s 169 -5.995392 7 C s
143 5.137482 6 C pz 227 -4.586365 9 C s
44 -4.513124 2 N px 142 4.508211 6 C py
170 4.360343 7 C px 172 3.436833 7 C pz
140 2.978041 6 C s 112 2.896547 5 C px
Vector 96 Occ=0.000000D+00 E= 2.527647D-01
MO Center= -7.1D-01, 7.9D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.846905 7 C s 111 -12.085429 5 C s
258 9.218135 10 C py 43 -8.876796 2 N s
171 8.155891 7 C py 401 -7.985266 16 H s
113 -5.970552 5 C py 200 -5.789217 8 C py
227 -5.592708 9 C s 142 -5.425179 6 C py
Vector 97 Occ=0.000000D+00 E= 2.636935D-01
MO Center= 2.3D-01, 3.4D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 71.862263 5 C s 227 -41.239154 9 C s
172 26.399226 7 C pz 142 25.527204 6 C py
169 -23.938941 7 C s 200 -22.446824 8 C py
143 18.664794 6 C pz 170 17.917020 7 C px
140 16.687983 6 C s 198 -15.941914 8 C s
Vector 98 Occ=0.000000D+00 E= 2.657031D-01
MO Center= -4.2D-01, -6.7D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.984055 5 C s 227 -31.521922 9 C s
172 15.317442 7 C pz 200 -14.006648 8 C py
143 13.776800 6 C pz 170 12.894665 7 C px
142 12.341905 6 C py 259 11.682044 10 C pz
257 11.054202 10 C px 140 8.636760 6 C s
Vector 99 Occ=0.000000D+00 E= 2.708813D-01
MO Center= 1.1D+00, -1.4D+00, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.894109 11 N px 112 5.249209 5 C px
314 -5.176074 12 O s 257 -5.146287 10 C px
288 -4.906650 11 N pz 343 4.790782 13 O s
44 -3.083109 2 N px 169 2.942454 7 C s
111 -2.778920 5 C s 287 2.568613 11 N py
Vector 100 Occ=0.000000D+00 E= 2.780251D-01
MO Center= -6.1D-01, 6.4D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.600299 7 C s 227 -42.040554 9 C s
171 -19.233769 7 C py 200 -18.787552 8 C py
229 -18.073173 9 C py 111 -16.072942 5 C s
113 -14.787064 5 C py 170 14.498692 7 C px
258 13.119965 10 C py 142 12.994566 6 C py
Vector 101 Occ=0.000000D+00 E= 2.827769D-01
MO Center= 3.7D-01, 4.7D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 23.083647 9 C s 169 -14.617073 7 C s
200 14.440664 8 C py 111 -11.602678 5 C s
199 -10.700423 8 C px 172 -10.440420 7 C pz
230 8.946401 9 C pz 228 7.561196 9 C px
285 -7.087235 11 N s 201 -6.262545 8 C pz
Vector 102 Occ=0.000000D+00 E= 2.900524D-01
MO Center= 1.1D+00, -6.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.777108 11 N s 227 -15.519413 9 C s
169 9.991044 7 C s 288 -6.250054 11 N pz
286 -6.203331 11 N px 223 -5.482247 9 C s
172 5.425141 7 C pz 198 -4.640750 8 C s
200 -4.652151 8 C py 170 4.562182 7 C px
Vector 103 Occ=0.000000D+00 E= 2.945553D-01
MO Center= 3.8D-01, -7.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.666542 9 C s 230 14.552824 9 C pz
228 12.787645 9 C px 111 -12.007923 5 C s
285 -11.631359 11 N s 114 10.872775 5 C pz
259 -10.769316 10 C pz 257 -9.357211 10 C px
112 8.075422 5 C px 199 -7.171955 8 C px
Vector 104 Occ=0.000000D+00 E= 3.004541D-01
MO Center= -2.8D-01, 7.2D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.011576 5 C s 227 -23.452219 9 C s
172 19.886024 7 C pz 142 19.658352 6 C py
169 -17.610498 7 C s 170 13.655992 7 C px
140 11.880464 6 C s 200 -10.749323 8 C py
198 -10.641820 8 C s 143 9.595655 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.023888D-01
MO Center= 6.6D-01, -5.2D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.656193 5 C px 114 -5.552444 5 C pz
44 -3.710557 2 N px 46 3.147000 2 N pz
259 3.010035 10 C pz 141 -2.752571 6 C px
227 -2.573264 9 C s 169 2.396769 7 C s
113 2.205412 5 C py 201 2.143623 8 C pz
Vector 106 Occ=0.000000D+00 E= 3.116991D-01
MO Center= 1.3D+00, -4.0D-01, 1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.699320 7 C s 111 -5.019565 5 C s
343 3.387539 13 O s 200 -3.211399 8 C py
314 -3.080000 12 O s 227 -2.615671 9 C s
230 -2.517450 9 C pz 143 -2.391468 6 C pz
142 -2.290899 6 C py 201 2.055200 8 C pz
Vector 107 Occ=0.000000D+00 E= 3.157240D-01
MO Center= -5.1D-01, 8.6D-01, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 37.882018 7 C s 227 -21.007105 9 C s
111 -17.454868 5 C s 200 -15.558153 8 C py
230 -13.884744 9 C pz 199 11.734109 8 C px
143 -9.939974 6 C pz 228 -9.568885 9 C px
259 8.073389 10 C pz 45 -7.598538 2 N py
Vector 108 Occ=0.000000D+00 E= 3.246696D-01
MO Center= 1.1D+00, 9.3D-01, 1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 7.429489 9 C pz 228 -6.111910 9 C px
314 -5.429779 12 O s 201 -5.156533 8 C pz
286 5.124294 11 N px 343 4.984650 13 O s
200 4.348926 8 C py 227 4.256493 9 C s
288 -4.061605 11 N pz 199 3.874020 8 C px
Vector 109 Occ=0.000000D+00 E= 3.308743D-01
MO Center= 9.8D-02, 6.4D-01, 5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.716312 9 C s 171 6.840623 7 C py
258 -6.143490 10 C py 229 6.106629 9 C py
230 5.117231 9 C pz 169 -4.885838 7 C s
72 -4.674113 3 O s 259 -4.593972 10 C pz
401 -4.173584 16 H s 201 -3.879741 8 C pz
Vector 110 Occ=0.000000D+00 E= 3.388541D-01
MO Center= 3.7D-01, -5.9D-02, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.240899 7 C s 111 -21.813837 5 C s
227 -15.856247 9 C s 171 -12.264521 7 C py
72 11.084839 3 O s 229 -10.701727 9 C py
114 -10.312176 5 C pz 200 -8.930158 8 C py
113 -8.180540 5 C py 43 -7.540344 2 N s
Vector 111 Occ=0.000000D+00 E= 3.481728D-01
MO Center= -3.1D-02, 4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.412591 7 C s 111 -17.923050 5 C s
229 -12.916778 9 C py 258 9.685833 10 C py
142 -9.291319 6 C py 257 -9.193137 10 C px
228 7.962575 9 C px 259 -6.596774 10 C pz
114 5.791845 5 C pz 43 -5.751361 2 N s
Vector 112 Occ=0.000000D+00 E= 3.615164D-01
MO Center= -9.1D-02, 4.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.519436 2 N s 230 -9.890671 9 C pz
259 8.576973 10 C pz 14 -8.521424 1 O s
228 -8.049006 9 C px 201 7.620544 8 C pz
45 -6.785982 2 N py 72 -5.917464 3 O s
142 -4.959639 6 C py 170 -4.851485 7 C px
Vector 113 Occ=0.000000D+00 E= 3.650950D-01
MO Center= -2.3D-01, 6.6D-01, 7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.247507 2 N s 227 -7.899094 9 C s
14 -6.912686 1 O s 72 -5.787703 3 O s
169 5.236774 7 C s 45 -5.174558 2 N py
46 -4.855301 2 N pz 200 -4.296335 8 C py
90 4.194540 4 H s 74 4.128017 3 O py
Vector 114 Occ=0.000000D+00 E= 3.777065D-01
MO Center= -5.0D-01, 9.8D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.458645 9 C s 169 -12.463431 7 C s
285 10.005068 11 N s 200 9.828517 8 C py
172 -8.557347 7 C pz 140 -8.158325 6 C s
229 8.145869 9 C py 111 -8.076868 5 C s
198 7.335183 8 C s 170 -6.908957 7 C px
Vector 115 Occ=0.000000D+00 E= 3.854575D-01
MO Center= -1.4D+00, 2.5D-01, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.598941 5 C s 169 -42.666299 7 C s
43 -28.056703 2 N s 142 23.795734 6 C py
72 20.736497 3 O s 227 -19.727963 9 C s
143 17.030453 6 C pz 172 16.787133 7 C pz
285 16.326013 11 N s 140 12.960413 6 C s
Vector 116 Occ=0.000000D+00 E= 3.905032D-01
MO Center= 1.4D+00, -4.0D-01, 1.6D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 56.364172 9 C s 200 29.648097 8 C py
169 -29.447375 7 C s 111 -22.962835 5 C s
172 -19.339162 7 C pz 199 -18.839746 8 C px
170 -18.055965 7 C px 142 -14.965664 6 C py
230 12.488923 9 C pz 198 10.952133 8 C s
Vector 117 Occ=0.000000D+00 E= 4.072717D-01
MO Center= 1.1D+00, -3.5D-01, 1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 23.569599 11 N s 169 23.203206 7 C s
230 -19.016376 9 C pz 227 -16.950041 9 C s
111 -16.089851 5 C s 228 -15.385911 9 C px
287 -10.399158 11 N py 143 -8.415068 6 C pz
372 8.063463 14 O s 286 7.235040 11 N px
Vector 118 Occ=0.000000D+00 E= 4.119284D-01
MO Center= 4.4D-01, -4.6D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -37.882967 11 N s 111 37.595209 5 C s
169 -22.240494 7 C s 140 14.205490 6 C s
45 -13.071269 2 N py 172 12.757105 7 C pz
14 -11.899601 1 O s 143 11.928662 6 C pz
198 -11.926593 8 C s 314 11.543158 12 O s
Vector 119 Occ=0.000000D+00 E= 4.273207D-01
MO Center= -2.6D-01, -5.8D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.828688 1 O s 252 -9.462238 10 C s
72 -8.148124 3 O s 111 8.128969 5 C s
45 7.764265 2 N py 136 -6.378640 6 C s
142 6.073661 6 C py 165 5.920391 7 C s
227 -5.488570 9 C s 229 -4.312330 9 C py
Vector 120 Occ=0.000000D+00 E= 4.310979D-01
MO Center= 6.1D-02, 3.8D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.890255 5 C s 169 -19.356875 7 C s
43 -18.591564 2 N s 142 14.628564 6 C py
14 12.143990 1 O s 143 10.111816 6 C pz
343 9.176715 13 O s 172 8.612726 7 C pz
285 -8.465963 11 N s 170 6.880221 7 C px
Vector 121 Occ=0.000000D+00 E= 4.327693D-01
MO Center= -3.4D-01, 1.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.088381 5 C s 43 -17.385484 2 N s
169 -16.960075 7 C s 142 14.677773 6 C py
14 12.481051 1 O s 143 10.290218 6 C pz
314 10.072242 12 O s 172 9.329480 7 C pz
285 -9.096168 11 N s 227 -8.428012 9 C s
Vector 122 Occ=0.000000D+00 E= 4.415531D-01
MO Center= -6.4D-01, -1.0D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.439870 1 O s 227 -17.968955 9 C s
169 14.743198 7 C s 72 -14.199956 3 O s
45 13.033213 2 N py 200 -9.820158 8 C py
43 -8.243876 2 N s 44 -6.914828 2 N px
252 6.634730 10 C s 114 -6.438037 5 C pz
Vector 123 Occ=0.000000D+00 E= 4.511527D-01
MO Center= 5.9D-01, 7.5D-02, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.911369 13 O s 314 15.843268 12 O s
286 -11.015754 11 N px 288 7.579929 11 N pz
287 -4.902852 11 N py 112 -3.099352 5 C px
315 -2.646829 12 O px 345 -2.280046 13 O py
339 2.239882 13 O s 169 2.228728 7 C s
Vector 124 Occ=0.000000D+00 E= 4.632773D-01
MO Center= -1.0D-01, 4.9D-01, 9.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.742591 13 O s 314 9.497646 12 O s
286 -6.364761 11 N px 288 4.173701 11 N pz
287 -2.863069 11 N py 257 1.474244 10 C px
112 -1.461370 5 C px 315 -1.455947 12 O px
227 -1.298082 9 C s 345 -1.270816 13 O py
Vector 125 Occ=0.000000D+00 E= 4.675946D-01
MO Center= -7.6D-01, 8.3D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.563777 7 C s 111 -16.022329 5 C s
43 7.271235 2 N s 143 -6.916336 6 C pz
223 5.675096 9 C s 90 -5.491916 4 H s
142 -5.283937 6 C py 114 4.601166 5 C pz
259 -4.507555 10 C pz 285 -4.425753 11 N s
Vector 126 Occ=0.000000D+00 E= 4.920042D-01
MO Center= -1.5D-01, 5.2D-02, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 32.361504 7 C s 111 -17.399498 5 C s
227 -15.060113 9 C s 285 10.883171 11 N s
230 -8.542825 9 C pz 200 -8.243398 8 C py
229 -7.041077 9 C py 165 -6.676316 7 C s
113 -5.622812 5 C py 199 5.483553 8 C px
Vector 127 Occ=0.000000D+00 E= 4.933823D-01
MO Center= 2.0D-01, -1.0D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.427371 7 C s 111 -9.392082 5 C s
227 -9.426203 9 C s 285 7.082264 11 N s
229 -5.060614 9 C py 165 -4.987630 7 C s
199 4.621420 8 C px 200 -4.328459 8 C py
113 -3.715049 5 C py 314 -3.635300 12 O s
Vector 128 Occ=0.000000D+00 E= 5.070866D-01
MO Center= -6.6D-01, 6.9D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.020998 9 C s 169 -33.962050 7 C s
200 22.022245 8 C py 230 14.316576 9 C pz
199 -13.816260 8 C px 285 -13.576578 11 N s
72 -12.069738 3 O s 43 10.856810 2 N s
172 -10.848159 7 C pz 228 8.703690 9 C px
Vector 129 Occ=0.000000D+00 E= 5.121153D-01
MO Center= -1.6D-01, -7.7D-02, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.833622 5 C s 107 -11.785121 5 C s
169 -11.582639 7 C s 223 10.407659 9 C s
285 -8.556214 11 N s 227 -8.490504 9 C s
43 7.581774 2 N s 172 6.683623 7 C pz
143 6.303697 6 C pz 281 -5.533993 11 N s
Vector 130 Occ=0.000000D+00 E= 5.189004D-01
MO Center= -7.1D-01, 7.6D-01, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.542636 7 C s 111 -6.503167 5 C s
343 -3.875821 13 O s 107 3.682019 5 C s
285 3.310592 11 N s 286 -3.068421 11 N px
143 -2.952005 6 C pz 223 -2.824705 9 C s
43 -2.689880 2 N s 113 -2.356923 5 C py
Vector 131 Occ=0.000000D+00 E= 5.281575D-01
MO Center= -6.1D-01, 3.9D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.116266 7 C s 285 -12.989758 11 N s
136 -11.038097 6 C s 229 -10.156031 9 C py
72 -9.370548 3 O s 228 6.734489 9 C px
107 6.638341 5 C s 227 -6.505111 9 C s
45 6.289972 2 N py 194 6.318568 8 C s
Vector 132 Occ=0.000000D+00 E= 5.300366D-01
MO Center= -2.8D-01, 1.1D+00, -2.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.410334 7 C s 285 4.472381 11 N s
227 -4.250025 9 C s 43 -4.195911 2 N s
107 2.785072 5 C s 114 -2.479501 5 C pz
170 2.369566 7 C px 200 -2.242201 8 C py
141 -2.010165 6 C px 230 -1.864349 9 C pz
Vector 133 Occ=0.000000D+00 E= 5.401019D-01
MO Center= -1.1D-01, 5.7D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 27.544379 9 C s 111 -12.601386 5 C s
169 -12.280879 7 C s 223 -12.063348 9 C s
200 11.727708 8 C py 170 -10.564138 7 C px
142 -10.217285 6 C py 171 9.218593 7 C py
172 -9.255578 7 C pz 199 -7.481839 8 C px
Vector 134 Occ=0.000000D+00 E= 5.504883D-01
MO Center= -9.8D-03, 7.9D-01, 8.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.523159 2 N s 111 8.931860 5 C s
72 -6.650057 3 O s 169 -5.272770 7 C s
142 4.696619 6 C py 114 4.426004 5 C pz
172 3.953929 7 C pz 227 -3.840724 9 C s
198 -3.076903 8 C s 112 2.924042 5 C px
Vector 135 Occ=0.000000D+00 E= 5.544602D-01
MO Center= -3.7D-01, 6.1D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.400496 2 N s 111 14.663715 5 C s
72 -12.407616 3 O s 227 -8.640853 9 C s
114 8.184608 5 C pz 142 8.074046 6 C py
172 6.646288 7 C pz 44 -5.724379 2 N px
169 -5.718283 7 C s 285 5.704488 11 N s
Vector 136 Occ=0.000000D+00 E= 5.726295D-01
MO Center= -1.5D-01, 4.0D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.806734 5 C s 285 -2.480074 11 N s
43 -2.406077 2 N s 194 2.349041 8 C s
228 1.955117 9 C px 227 1.945364 9 C s
165 -1.828647 7 C s 343 1.741732 13 O s
169 -1.711179 7 C s 310 -1.545572 12 O s
Vector 137 Occ=0.000000D+00 E= 5.759772D-01
MO Center= -5.6D-01, 4.9D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.441861 2 N s 107 -15.246894 5 C s
285 14.763508 11 N s 72 -11.087384 3 O s
194 -9.274509 8 C s 227 -9.166972 9 C s
165 9.097122 7 C s 45 6.789541 2 N py
136 6.656547 6 C s 142 6.167783 6 C py
Vector 138 Occ=0.000000D+00 E= 5.826747D-01
MO Center= -4.1D-01, 7.4D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.391805 2 N s 107 -2.060909 5 C s
285 1.944778 11 N s 199 1.687875 8 C px
172 1.573336 7 C pz 72 -1.537869 3 O s
142 1.524262 6 C py 228 -1.504950 9 C px
227 -1.448412 9 C s 114 1.427836 5 C pz
Vector 139 Occ=0.000000D+00 E= 6.002296D-01
MO Center= -8.1D-01, 3.4D-01, -9.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 30.577641 9 C s 169 -17.943892 7 C s
200 15.551535 8 C py 172 -13.696276 7 C pz
111 -13.198924 5 C s 142 -12.558939 6 C py
258 -10.916584 10 C py 170 -10.521632 7 C px
252 10.360582 10 C s 199 -9.733129 8 C px
Vector 140 Occ=0.000000D+00 E= 6.099360D-01
MO Center= -2.9D-02, 1.1D+00, 5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.468274 8 C s 111 14.971286 5 C s
43 12.525204 2 N s 142 10.713325 6 C py
169 -9.997707 7 C s 165 -8.830265 7 C s
285 -8.500164 11 N s 72 -8.200746 3 O s
198 -7.630996 8 C s 170 7.584440 7 C px
Vector 141 Occ=0.000000D+00 E= 6.297499D-01
MO Center= -1.5D+00, 4.7D-02, -1.9D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.041874 12 O s 343 -3.449913 13 O s
286 -2.768021 11 N px 228 2.450224 9 C px
288 2.224308 11 N pz 230 -1.561152 9 C pz
287 -1.428926 11 N py 227 -1.149908 9 C s
170 1.073702 7 C px 285 -0.987543 11 N s
Vector 142 Occ=0.000000D+00 E= 6.376532D-01
MO Center= -2.0D-02, 8.1D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.008655 7 C s 227 -16.470815 9 C s
194 -10.428584 8 C s 285 -9.940018 11 N s
111 -9.520988 5 C s 200 -9.419077 8 C py
107 -8.815514 5 C s 230 -7.762537 9 C pz
199 7.215794 8 C px 136 6.689074 6 C s
Vector 143 Occ=0.000000D+00 E= 6.406174D-01
MO Center= -3.6D-01, 1.1D+00, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.865336 7 C s 171 -13.608827 7 C py
227 -10.438204 9 C s 229 -9.034466 9 C py
111 -8.253351 5 C s 142 7.023098 6 C py
165 -7.017805 7 C s 401 6.776352 16 H s
170 6.703946 7 C px 113 -6.547322 5 C py
Vector 144 Occ=0.000000D+00 E= 6.413579D-01
MO Center= -1.6D-01, 8.5D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.715728 7 C s 171 -11.437039 7 C py
227 -8.488772 9 C s 229 -7.516886 9 C py
111 -7.315179 5 C s 113 -6.313352 5 C py
142 5.814398 6 C py 401 5.436993 16 H s
165 -5.398845 7 C s 258 4.895122 10 C py
Vector 145 Occ=0.000000D+00 E= 6.524610D-01
MO Center= -1.4D+00, -6.3D-01, -2.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.365661 9 C s 14 7.630639 1 O s
169 -6.674065 7 C s 252 5.996625 10 C s
285 -5.477139 11 N s 136 -4.833627 6 C s
229 4.825204 9 C py 114 4.608093 5 C pz
281 4.183710 11 N s 109 4.065539 5 C py
Vector 146 Occ=0.000000D+00 E= 6.726489D-01
MO Center= -5.8D-01, 1.8D-01, -6.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.527573 5 C s 169 -17.171301 7 C s
107 12.837802 5 C s 43 -8.481669 2 N s
142 8.480782 6 C py 252 -7.674877 10 C s
285 5.638319 11 N s 143 5.275090 6 C pz
136 5.229472 6 C s 14 4.962508 1 O s
Vector 147 Occ=0.000000D+00 E= 6.800027D-01
MO Center= -2.5D-01, 4.7D-01, 7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 34.605950 5 C s 227 -18.842627 9 C s
172 13.663051 7 C pz 142 13.162625 6 C py
165 12.682007 7 C s 200 -11.405503 8 C py
169 -11.011910 7 C s 107 10.578017 5 C s
140 9.456868 6 C s 170 9.439676 7 C px
Vector 148 Occ=0.000000D+00 E= 6.820285D-01
MO Center= -9.3D-02, 5.2D-01, -7.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 23.025787 5 C s 227 -12.925256 9 C s
165 9.515138 7 C s 172 9.184582 7 C pz
142 8.923002 6 C py 200 -8.076769 8 C py
107 7.122715 5 C s 169 -7.062078 7 C s
170 6.846878 7 C px 136 -6.660689 6 C s
Vector 149 Occ=0.000000D+00 E= 6.902122D-01
MO Center= -2.4D-01, 8.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.062202 5 C s 169 -18.933896 7 C s
136 10.276746 6 C s 223 10.159775 9 C s
107 9.510928 5 C s 229 8.779483 9 C py
257 8.729552 10 C px 258 -8.282323 10 C py
281 8.140255 11 N s 172 7.939756 7 C pz
Vector 150 Occ=0.000000D+00 E= 7.124408D-01
MO Center= -4.3D-01, 2.4D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.267946 9 C s 194 -10.893787 8 C s
136 -10.273224 6 C s 165 9.456975 7 C s
252 -9.381801 10 C s 39 6.723559 2 N s
258 -3.970131 10 C py 219 -3.860503 9 C s
281 3.708505 11 N s 226 -3.654079 9 C pz
Vector 151 Occ=0.000000D+00 E= 7.180336D-01
MO Center= -4.3D-01, 1.7D-01, -3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.382994 9 C s 282 1.232756 11 N px
224 -1.096020 9 C px 252 -1.083083 10 C s
39 1.046140 2 N s 228 0.986698 9 C px
46 -0.972954 2 N pz 114 0.936189 5 C pz
136 -0.923689 6 C s 194 -0.918265 8 C s
Vector 152 Occ=0.000000D+00 E= 7.303032D-01
MO Center= -1.8D-01, -3.4D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.625866 5 C s 252 19.700009 10 C s
169 -13.567521 7 C s 223 -9.503600 9 C s
39 8.596254 2 N s 142 7.891079 6 C py
107 -7.728256 5 C s 285 -7.363951 11 N s
72 -7.292541 3 O s 143 7.015426 6 C pz
Vector 153 Occ=0.000000D+00 E= 7.547655D-01
MO Center= 5.4D-02, -8.6D-02, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.333099 5 C s 252 11.464427 10 C s
109 10.546416 5 C py 225 -8.139415 9 C py
227 -8.121517 9 C s 285 8.054824 11 N s
108 -7.348384 5 C px 194 6.975622 8 C s
223 -6.846563 9 C s 255 -6.786009 10 C pz
Vector 154 Occ=0.000000D+00 E= 7.649789D-01
MO Center= 3.5D-01, -8.9D-02, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.455445 11 N s 111 9.283892 5 C s
223 8.918368 9 C s 252 -7.136773 10 C s
136 6.229782 6 C s 109 -4.293460 5 C py
107 -4.182071 5 C s 169 -3.784845 7 C s
142 3.551695 6 C py 172 3.456469 7 C pz
Vector 155 Occ=0.000000D+00 E= 7.655623D-01
MO Center= -3.1D-01, 1.9D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.987394 12 O s 252 2.922270 10 C s
343 -2.672802 13 O s 281 -2.547634 11 N s
223 -2.389057 9 C s 111 -2.263328 5 C s
286 -2.173763 11 N px 112 -2.005656 5 C px
136 -1.936010 6 C s 109 1.596149 5 C py
Vector 156 Occ=0.000000D+00 E= 7.713002D-01
MO Center= -8.5D-01, 5.6D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.298764 5 C px 114 -2.308038 5 C pz
44 -1.998631 2 N px 46 1.908625 2 N pz
286 1.606918 11 N px 343 1.439060 13 O s
228 -1.335552 9 C px 314 -1.304937 12 O s
40 1.272156 2 N px 226 1.253603 9 C pz
Vector 157 Occ=0.000000D+00 E= 7.902689D-01
MO Center= 1.9D-01, 1.0D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.199768 11 N s 111 11.802355 5 C s
107 -7.612818 5 C s 194 7.567340 8 C s
169 -6.989330 7 C s 39 6.386861 2 N s
343 -5.681105 13 O s 314 -5.606447 12 O s
43 -5.220432 2 N s 196 5.177015 8 C py
Vector 158 Occ=0.000000D+00 E= 8.052583D-01
MO Center= 1.1D+00, -5.2D-01, 1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.881584 10 C s 285 10.102900 11 N s
226 8.348451 9 C pz 194 -7.488132 8 C s
165 -6.861499 7 C s 230 -6.677326 9 C pz
227 -5.846581 9 C s 228 -5.642504 9 C px
224 5.167284 9 C px 197 -5.088191 8 C pz
Vector 159 Occ=0.000000D+00 E= 8.286257D-01
MO Center= -1.4D-03, 1.6D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.531699 7 C s 227 -9.512119 9 C s
223 -8.305607 9 C s 111 -7.683097 5 C s
107 7.329624 5 C s 196 -7.191074 8 C py
225 -5.931084 9 C py 229 -5.203004 9 C py
258 4.742170 10 C py 281 -4.735646 11 N s
Vector 160 Occ=0.000000D+00 E= 8.603720D-01
MO Center= -1.4D-03, 5.8D-01, 3.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.000804 11 N s 165 7.883561 7 C s
223 -6.858116 9 C s 196 -6.631662 8 C py
230 -6.255554 9 C pz 227 -6.165272 9 C s
228 -5.869409 9 C px 195 4.885374 8 C px
225 -4.338417 9 C py 226 -3.494374 9 C pz
Vector 161 Occ=0.000000D+00 E= 8.621831D-01
MO Center= -2.4D-01, 3.9D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.205951 9 C s 285 -2.963115 11 N s
165 -2.904591 7 C s 195 -2.396566 8 C px
196 2.395437 8 C py 227 2.373217 9 C s
230 2.169407 9 C pz 225 1.985976 9 C py
228 1.910573 9 C px 282 -1.747703 11 N px
Vector 162 Occ=0.000000D+00 E= 8.746512D-01
MO Center= -9.6D-03, 2.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.540283 11 N px 339 2.538987 13 O s
284 -2.427168 11 N pz 310 -2.358714 12 O s
314 -2.336752 12 O s 343 2.194102 13 O s
283 1.528047 11 N py 137 -1.318538 6 C px
226 1.178992 9 C pz 224 -1.008840 9 C px
Vector 163 Occ=0.000000D+00 E= 8.977652D-01
MO Center= -3.3D-01, 7.2D-01, -2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.012437 11 N s 138 5.938063 6 C py
197 5.385905 8 C pz 109 5.326072 5 C py
195 5.120100 8 C px 165 4.856575 7 C s
225 -4.557457 9 C py 167 -4.167398 7 C py
136 -3.938730 6 C s 372 -3.787035 14 O s
Vector 164 Occ=0.000000D+00 E= 9.145728D-01
MO Center= 3.5D-01, 1.8D-01, 5.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.334248 6 C s 111 6.628913 5 C s
227 -6.093184 9 C s 167 5.828092 7 C py
285 5.700905 11 N s 165 -5.104065 7 C s
107 -3.607474 5 C s 200 -3.487736 8 C py
228 -3.504585 9 C px 196 -3.171640 8 C py
Vector 165 Occ=0.000000D+00 E= 9.300447D-01
MO Center= -3.9D-01, -1.1D-01, -5.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.039099 7 C s 339 1.709139 13 O s
110 1.697646 5 C pz 223 -1.703877 9 C s
282 1.569566 11 N px 227 -1.477058 9 C s
310 -1.388225 12 O s 196 -1.358264 8 C py
281 -1.325214 11 N s 253 1.309765 10 C px
Vector 166 Occ=0.000000D+00 E= 9.336022D-01
MO Center= -4.6D-01, 3.4D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.696650 7 C s 111 -10.122236 5 C s
223 -9.468821 9 C s 43 6.360272 2 N s
107 6.230555 5 C s 281 -6.212361 11 N s
196 -5.603350 8 C py 136 -5.333257 6 C s
110 4.946985 5 C pz 225 -4.804346 9 C py
Vector 167 Occ=0.000000D+00 E= 9.450263D-01
MO Center= 1.6D-01, -2.7D-01, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.705507 2 N s 223 -2.564630 9 C s
43 2.469107 2 N s 110 2.203870 5 C pz
194 2.116024 8 C s 72 -2.100158 3 O s
169 1.964683 7 C s 111 -1.641167 5 C s
196 -1.563330 8 C py 225 -1.502086 9 C py
Vector 168 Occ=0.000000D+00 E= 9.631575D-01
MO Center= 1.0D-01, 1.3D-01, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.257345 2 N s 194 7.297233 8 C s
110 5.684048 5 C pz 223 -5.590089 9 C s
165 -4.987053 7 C s 72 -4.695638 3 O s
43 4.594940 2 N s 109 4.397566 5 C py
227 3.255921 9 C s 108 2.901399 5 C px
Vector 169 Occ=0.000000D+00 E= 9.714568D-01
MO Center= -1.2D+00, 2.8D-01, -1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.948685 7 C s 39 1.927422 2 N s
194 1.932214 8 C s 110 1.625884 5 C pz
223 -1.459441 9 C s 339 1.278392 13 O s
69 1.232501 3 O px 284 -1.133729 11 N pz
343 0.947658 13 O s 73 -0.911486 3 O px
Vector 170 Occ=0.000000D+00 E= 9.809239D-01
MO Center= -1.8D+00, 2.1D-01, -2.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.012440 5 C s 169 -27.863563 7 C s
142 12.785091 6 C py 143 12.468678 6 C pz
172 9.023366 7 C pz 227 -8.452265 9 C s
198 -7.636921 8 C s 107 -7.333566 5 C s
140 7.197141 6 C s 72 6.992166 3 O s
Vector 171 Occ=0.000000D+00 E= 9.922745D-01
MO Center= -1.8D-01, 4.1D-01, -8.7D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.994220 7 C s 111 1.836638 5 C s
197 -1.581927 8 C pz 314 -1.552437 12 O s
194 1.530180 8 C s 165 -1.414453 7 C s
343 1.345842 13 O s 110 1.271845 5 C pz
39 1.196725 2 N s 168 1.201613 7 C pz
Vector 172 Occ=0.000000D+00 E= 1.000789D+00
MO Center= 1.6D-01, -9.7D-02, 1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 7.022546 8 C pz 165 6.495501 7 C s
194 -6.126456 8 C s 368 -5.709300 14 O s
196 5.318612 8 C py 39 -5.236158 2 N s
225 4.569434 9 C py 72 -4.438426 3 O s
372 -4.010387 14 O s 136 -3.974658 6 C s
Vector 173 Occ=0.000000D+00 E= 1.017411D+00
MO Center= -1.2D-01, -1.3D+00, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.971160 13 O s 72 1.585731 3 O s
46 1.542949 2 N pz 11 -1.222264 1 O px
223 -1.167377 9 C s 45 -1.047509 2 N py
284 -1.047358 11 N pz 341 1.043662 13 O py
43 -0.986985 2 N s 15 0.980084 1 O px
Vector 174 Occ=0.000000D+00 E= 1.023052D+00
MO Center= -2.4D-01, -2.5D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.964780 3 O s 252 -6.223271 10 C s
43 -5.762099 2 N s 107 4.985852 5 C s
165 -4.657198 7 C s 223 -4.403508 9 C s
254 -4.400312 10 C py 44 4.141880 2 N px
228 -3.957283 9 C px 230 -3.724049 9 C pz
Vector 175 Occ=0.000000D+00 E= 1.037074D+00
MO Center= 8.3D-01, -1.4D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.121773 5 C px 257 -1.121196 10 C px
44 -1.008106 2 N px 339 0.965945 13 O s
310 -0.926713 12 O s 11 -0.869309 1 O px
114 -0.871568 5 C pz 259 0.850884 10 C pz
15 0.833628 1 O px 312 0.819947 12 O py
Vector 176 Occ=0.000000D+00 E= 1.045630D+00
MO Center= -2.9D-01, 7.2D-01, 9.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.392624 5 C s 227 -5.887998 9 C s
43 -4.447648 2 N s 72 3.069004 3 O s
172 2.750721 7 C pz 200 -2.723086 8 C py
142 2.663032 6 C py 136 2.559156 6 C s
170 2.260008 7 C px 314 2.099592 12 O s
Vector 177 Occ=0.000000D+00 E= 1.050723D+00
MO Center= 8.0D-01, 1.8D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.495847 5 C s 227 -14.988759 9 C s
43 -10.282856 2 N s 136 8.821457 6 C s
172 7.263138 7 C pz 142 7.207413 6 C py
200 -7.175719 8 C py 72 5.809847 3 O s
170 5.622776 7 C px 223 -5.378381 9 C s
Vector 178 Occ=0.000000D+00 E= 1.062979D+00
MO Center= -6.6D-01, -8.3D-01, -1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 14.531187 9 C s 136 13.785554 6 C s
111 -13.085412 5 C s 223 -12.046443 9 C s
165 -10.554240 7 C s 14 -10.479710 1 O s
252 10.049256 10 C s 43 9.923501 2 N s
107 -8.733129 5 C s 194 8.611407 8 C s
Vector 179 Occ=0.000000D+00 E= 1.071926D+00
MO Center= 1.2D+00, -3.1D-01, 1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.371936 12 O s 343 -4.808218 13 O s
282 -3.946753 11 N px 286 -3.407577 11 N px
310 3.328106 12 O s 339 -3.224716 13 O s
284 2.744497 11 N pz 311 -2.487209 12 O px
288 2.390955 11 N pz 342 1.790388 13 O pz
Vector 180 Occ=0.000000D+00 E= 1.077177D+00
MO Center= 7.1D-01, 6.7D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.427198 5 C s 165 18.552179 7 C s
136 -17.377230 6 C s 252 -14.757828 10 C s
107 13.677825 5 C s 223 12.973051 9 C s
227 -11.124723 9 C s 194 -9.721690 8 C s
169 -9.372655 7 C s 110 8.077240 5 C pz
Vector 181 Occ=0.000000D+00 E= 1.083611D+00
MO Center= -1.3D-01, -1.5D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 28.162890 5 C s 194 -23.996881 8 C s
252 -23.765723 10 C s 136 -17.420839 6 C s
165 15.053282 7 C s 223 14.234406 9 C s
254 -11.003081 10 C py 285 7.991543 11 N s
167 -7.594062 7 C py 110 7.234915 5 C pz
Vector 182 Occ=0.000000D+00 E= 1.094175D+00
MO Center= 1.2D-01, 8.4D-02, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.596629 6 C s 223 -6.373964 9 C s
194 5.091007 8 C s 227 -4.715595 9 C s
39 -4.554364 2 N s 109 -4.356545 5 C py
14 3.864641 1 O s 72 -3.812446 3 O s
111 3.475518 5 C s 165 -3.468906 7 C s
Vector 183 Occ=0.000000D+00 E= 1.096421D+00
MO Center= -5.7D-01, 5.0D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 17.067096 6 C s 223 -14.714153 9 C s
39 -11.487785 2 N s 194 11.290642 8 C s
165 -9.677679 7 C s 109 -8.705240 5 C py
252 7.913619 10 C s 14 7.335370 1 O s
72 -6.513168 3 O s 110 -6.337777 5 C pz
Vector 184 Occ=0.000000D+00 E= 1.099990D+00
MO Center= -2.0D-01, -2.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 21.236296 7 C s 252 -20.668091 10 C s
194 -11.967540 8 C s 136 -11.323879 6 C s
285 10.905631 11 N s 43 10.424812 2 N s
223 10.119036 9 C s 39 8.603073 2 N s
254 -7.825684 10 C py 110 6.747193 5 C pz
Vector 185 Occ=0.000000D+00 E= 1.109756D+00
MO Center= -8.0D-02, 1.1D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.629677 7 C s 136 -12.524184 6 C s
107 7.519471 5 C s 252 -7.372473 10 C s
194 -6.774250 8 C s 227 6.671911 9 C s
111 -6.487422 5 C s 343 -6.105750 13 O s
223 5.486893 9 C s 167 -5.201611 7 C py
Vector 186 Occ=0.000000D+00 E= 1.110893D+00
MO Center= 3.8D-01, 1.1D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.394513 7 C s 136 -12.738007 6 C s
252 -9.992664 10 C s 194 -7.928535 8 C s
314 -7.518402 12 O s 223 7.210185 9 C s
107 6.502384 5 C s 167 -5.301707 7 C py
109 4.936849 5 C py 111 -4.759779 5 C s
Vector 187 Occ=0.000000D+00 E= 1.127771D+00
MO Center= -7.8D-02, 4.4D-01, 8.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.560583 5 C s 194 -12.895645 8 C s
136 -12.714892 6 C s 169 -10.528512 7 C s
252 -10.378065 10 C s 223 10.239998 9 C s
43 9.787396 2 N s 110 9.073970 5 C pz
72 -8.626176 3 O s 107 8.205363 5 C s
Vector 188 Occ=0.000000D+00 E= 1.128983D+00
MO Center= 7.9D-01, 1.7D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.080657 12 O s 343 -6.572121 13 O s
111 4.982304 5 C s 72 -4.075626 3 O s
286 -3.476172 11 N px 194 -3.263776 8 C s
252 -3.070706 10 C s 169 -2.888108 7 C s
43 2.752054 2 N s 142 2.747096 6 C py
Vector 189 Occ=0.000000D+00 E= 1.136987D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.956120 3 O s 14 16.870258 1 O s
45 14.001235 2 N py 111 -11.688019 5 C s
252 -11.014376 10 C s 227 6.918571 9 C s
44 -6.781085 2 N px 136 5.942483 6 C s
223 5.370339 9 C s 169 5.021375 7 C s
Vector 190 Occ=0.000000D+00 E= 1.150286D+00
MO Center= -4.3D-01, -1.1D-01, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.252326 7 C s 111 -21.965880 5 C s
285 13.950229 11 N s 227 -12.097033 9 C s
107 -8.629445 5 C s 39 8.101908 2 N s
252 7.775167 10 C s 143 -7.360133 6 C pz
223 -7.258779 9 C s 230 -7.233639 9 C pz
Vector 191 Occ=0.000000D+00 E= 1.156221D+00
MO Center= 8.2D-01, 1.9D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.363851 9 C s 169 -19.237978 7 C s
314 -12.098189 12 O s 200 11.779521 8 C py
136 8.823781 6 C s 43 -7.998353 2 N s
165 6.836299 7 C s 109 -6.558845 5 C py
199 -6.527168 8 C px 230 6.371722 9 C pz
Vector 192 Occ=0.000000D+00 E= 1.157642D+00
MO Center= 4.0D-01, 9.9D-02, 9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.477194 7 C s 227 -21.424515 9 C s
200 -11.455995 8 C py 343 11.186526 13 O s
199 9.022767 8 C px 229 -7.614833 9 C py
136 -7.221724 6 C s 43 7.138437 2 N s
165 -7.017545 7 C s 285 -7.039841 11 N s
Vector 193 Occ=0.000000D+00 E= 1.168302D+00
MO Center= 6.2D-01, -1.8D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.917885 7 C s 227 -9.997302 9 C s
136 8.787521 6 C s 200 -7.014470 8 C py
194 -6.667986 8 C s 285 -6.564352 11 N s
223 -6.524038 9 C s 252 5.990921 10 C s
225 5.569952 9 C py 229 -4.888511 9 C py
Vector 194 Occ=0.000000D+00 E= 1.191657D+00
MO Center= 2.3D-01, 2.0D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.083669 5 C s 285 -14.533429 11 N s
169 -11.139747 7 C s 143 8.394024 6 C pz
223 8.392398 9 C s 142 7.689340 6 C py
227 -7.483348 9 C s 172 7.138154 7 C pz
140 6.973296 6 C s 343 6.999096 13 O s
Vector 195 Occ=0.000000D+00 E= 1.197046D+00
MO Center= -2.2D-01, 3.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.572942 10 C s 136 16.389270 6 C s
165 -13.755373 7 C s 223 -13.235103 9 C s
254 7.466522 10 C py 43 -7.064900 2 N s
139 6.321421 6 C pz 368 5.452923 14 O s
110 -5.313514 5 C pz 168 5.269602 7 C pz
Vector 196 Occ=0.000000D+00 E= 1.207835D+00
MO Center= -4.2D-01, -2.4D-01, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.757727 9 C s 43 20.236035 2 N s
111 -15.199461 5 C s 285 -10.410414 11 N s
200 10.042663 8 C py 14 -9.899679 1 O s
165 8.727107 7 C s 72 -8.537233 3 O s
172 -7.642150 7 C pz 230 7.474455 9 C pz
Vector 197 Occ=0.000000D+00 E= 1.212938D+00
MO Center= 2.8D-01, 6.3D-05, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.160718 13 O s 314 -6.276405 12 O s
286 4.194185 11 N px 194 3.425791 8 C s
288 -3.348824 11 N pz 339 -3.219127 13 O s
111 3.109485 5 C s 107 -2.012906 5 C s
287 1.981092 11 N py 169 -1.960762 7 C s
Vector 198 Occ=0.000000D+00 E= 1.218006D+00
MO Center= 5.2D-01, 8.1D-01, 1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.795241 9 C s 169 13.923107 7 C s
194 -9.886944 8 C s 107 9.732415 5 C s
200 -9.440101 8 C py 223 7.008229 9 C s
285 6.915179 11 N s 225 6.238188 9 C py
72 -6.131996 3 O s 197 5.786002 8 C pz
Vector 199 Occ=0.000000D+00 E= 1.232498D+00
MO Center= -3.1D-01, 1.6D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.432555 6 C s 165 -12.383520 7 C s
72 10.573282 3 O s 109 -10.258256 5 C py
223 -10.156177 9 C s 255 8.926341 10 C pz
253 7.443493 10 C px 14 -6.183156 1 O s
68 -6.180440 3 O s 108 6.136240 5 C px
Vector 200 Occ=0.000000D+00 E= 1.238671D+00
MO Center= 5.3D-02, 3.4D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.345494 9 C s 223 15.959573 9 C s
169 -11.633573 7 C s 200 11.168831 8 C py
194 -10.254828 8 C s 111 -9.109577 5 C s
172 -8.060778 7 C pz 199 -6.770966 8 C px
170 -5.392694 7 C px 140 -5.363584 6 C s
Vector 201 Occ=0.000000D+00 E= 1.249056D+00
MO Center= 6.4D-01, -1.4D-01, 7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.760131 12 O s 343 -8.534913 13 O s
286 -4.828200 11 N px 169 -3.892219 7 C s
223 3.802215 9 C s 194 -3.549459 8 C s
227 3.357116 9 C s 165 3.296799 7 C s
310 -3.166431 12 O s 288 3.051480 11 N pz
Vector 202 Occ=0.000000D+00 E= 1.254812D+00
MO Center= -6.7D-01, 5.5D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.251002 5 C s 194 -14.053834 8 C s
169 -11.424282 7 C s 252 -9.563482 10 C s
227 8.686548 9 C s 138 7.865669 6 C py
72 7.573270 3 O s 223 6.964525 9 C s
197 6.861633 8 C pz 165 5.810210 7 C s
Vector 203 Occ=0.000000D+00 E= 1.294130D+00
MO Center= -3.7D-01, 2.0D-02, -3.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.479718 10 C s 43 13.607267 2 N s
136 12.044440 6 C s 107 -11.680712 5 C s
14 -11.364804 1 O s 223 10.548157 9 C s
10 8.639541 1 O s 111 -6.718654 5 C s
41 6.439687 2 N py 138 -6.214562 6 C py
Vector 204 Occ=0.000000D+00 E= 1.297947D+00
MO Center= 3.2D-01, -2.1D-01, 3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.777960 2 N s 136 10.333393 6 C s
252 -9.775039 10 C s 107 -9.688591 5 C s
14 -8.656803 1 O s 111 -8.466115 5 C s
339 7.277858 13 O s 310 -7.174566 12 O s
10 6.517618 1 O s 223 5.718402 9 C s
Vector 205 Occ=0.000000D+00 E= 1.310113D+00
MO Center= -1.7D-01, 2.9D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.302776 5 C s 165 13.448097 7 C s
111 11.013939 5 C s 252 -9.561037 10 C s
136 -9.488848 6 C s 223 9.356254 9 C s
368 -7.244566 14 O s 169 -7.086005 7 C s
197 6.190545 8 C pz 139 -6.038192 6 C pz
Vector 206 Occ=0.000000D+00 E= 1.311544D+00
MO Center= -1.7D-01, 1.9D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 17.736192 5 C s 165 12.249640 7 C s
111 10.871357 5 C s 252 -10.495278 10 C s
136 -9.954295 6 C s 223 8.711366 9 C s
169 -7.221351 7 C s 368 -7.065565 14 O s
197 6.822498 8 C pz 110 5.570346 5 C pz
Vector 207 Occ=0.000000D+00 E= 1.321387D+00
MO Center= -3.8D-01, 1.3D-03, -4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.577894 5 C s 252 -10.182471 10 C s
285 8.645149 11 N s 72 -5.739764 3 O s
43 5.611104 2 N s 254 -4.843314 10 C py
410 -4.116656 17 H s 258 -3.588458 10 C py
314 -3.546987 12 O s 103 -3.431074 5 C s
Vector 208 Occ=0.000000D+00 E= 1.323238D+00
MO Center= -8.7D-01, 2.8D-01, -9.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.527222 5 C s 136 -15.187700 6 C s
227 9.368925 9 C s 194 8.388324 8 C s
252 -8.003078 10 C s 169 -6.870531 7 C s
230 6.324208 9 C pz 285 -5.945092 11 N s
223 5.230363 9 C s 228 5.085696 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339376D+00
MO Center= -4.5D-01, 5.2D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 18.363180 10 C s 223 -14.356678 9 C s
165 10.249619 7 C s 255 9.170081 10 C pz
285 -8.746869 11 N s 226 8.592993 9 C pz
107 -7.886884 5 C s 109 -7.774939 5 C py
139 -6.893891 6 C pz 138 -5.904684 6 C py
Vector 210 Occ=0.000000D+00 E= 1.350921D+00
MO Center= -6.9D-01, 1.2D-01, -8.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 15.629158 9 C s 194 -11.819855 8 C s
109 -10.266043 5 C py 39 -7.609257 2 N s
138 -6.664272 6 C py 107 -6.630537 5 C s
169 -6.124863 7 C s 136 5.990869 6 C s
225 6.009972 9 C py 255 5.728360 10 C pz
Vector 211 Occ=0.000000D+00 E= 1.373160D+00
MO Center= -7.3D-01, 1.3D+00, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.981880 8 C s 227 12.872144 9 C s
165 -12.264153 7 C s 252 12.004205 10 C s
223 -10.033529 9 C s 285 -9.674265 11 N s
111 -9.040964 5 C s 107 -7.782281 5 C s
197 -7.589153 8 C pz 200 6.641004 8 C py
Vector 212 Occ=0.000000D+00 E= 1.387508D+00
MO Center= -7.3D-02, 2.4D-01, 3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.443772 10 C s 107 -13.045169 5 C s
109 10.007628 5 C py 169 -9.069024 7 C s
196 -8.602509 8 C py 225 -8.494109 9 C py
108 -7.119164 5 C px 138 6.744517 6 C py
255 -6.771740 10 C pz 253 -6.706097 10 C px
Vector 213 Occ=0.000000D+00 E= 1.393885D+00
MO Center= 4.1D-01, -7.1D-03, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.011118 8 C s 223 -13.590135 9 C s
196 -11.409626 8 C py 225 -9.923703 9 C py
169 7.150922 7 C s 111 -6.765204 5 C s
165 -6.330658 7 C s 252 -5.976778 10 C s
136 5.731317 6 C s 368 5.558169 14 O s
Vector 214 Occ=0.000000D+00 E= 1.402179D+00
MO Center= -1.3D-01, -2.0D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.526977 9 C s 225 3.080118 9 C py
196 3.055295 8 C py 194 -2.768541 8 C s
314 -1.963122 12 O s 343 1.873258 13 O s
310 1.685069 12 O s 168 -1.591187 7 C pz
169 -1.478067 7 C s 111 1.339557 5 C s
Vector 215 Occ=0.000000D+00 E= 1.417554D+00
MO Center= 1.1D-01, -1.9D-01, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.676612 5 C s 223 1.868999 9 C s
136 -1.508655 6 C s 310 -1.471356 12 O s
165 1.401249 7 C s 151 1.215668 6 C dxy
282 1.220465 11 N px 111 1.195207 5 C s
122 1.194171 5 C dxy 142 1.175197 6 C py
Vector 216 Occ=0.000000D+00 E= 1.427624D+00
MO Center= 1.7D-01, 6.5D-01, 6.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.763273 7 C s 223 -10.414520 9 C s
107 -8.762741 5 C s 138 -7.547325 6 C py
285 6.898263 11 N s 168 -6.703464 7 C pz
196 6.622849 8 C py 227 6.578086 9 C s
136 -5.868563 6 C s 225 5.779164 9 C py
Vector 217 Occ=0.000000D+00 E= 1.444327D+00
MO Center= -5.2D-02, 6.4D-01, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 28.261736 6 C s 165 -27.753208 7 C s
223 -24.530492 9 C s 252 24.048462 10 C s
194 23.837534 8 C s 107 -20.189036 5 C s
167 8.168500 7 C py 110 -7.264635 5 C pz
169 -6.705286 7 C s 39 -6.557183 2 N s
Vector 218 Occ=0.000000D+00 E= 1.462613D+00
MO Center= 1.1D+00, -3.6D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.276601 6 C s 223 -5.798412 9 C s
252 5.763952 10 C s 165 -5.542316 7 C s
194 5.485527 8 C s 107 -3.295205 5 C s
111 2.957465 5 C s 343 2.475022 13 O s
169 -2.436652 7 C s 285 -2.259795 11 N s
Vector 219 Occ=0.000000D+00 E= 1.471757D+00
MO Center= -4.4D-01, 8.6D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.600640 5 C s 169 -10.212612 7 C s
194 7.245900 8 C s 171 7.166650 7 C py
107 6.324425 5 C s 196 -6.212788 8 C py
229 5.869510 9 C py 138 5.575521 6 C py
368 5.337712 14 O s 168 5.288276 7 C pz
Vector 220 Occ=0.000000D+00 E= 1.503975D+00
MO Center= 2.9D-01, -5.4D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.595852 7 C s 227 -1.636645 9 C s
165 -1.515172 7 C s 111 -1.449345 5 C s
229 -1.318632 9 C py 171 -1.232227 7 C py
282 -1.065396 11 N px 310 1.017354 12 O s
258 0.997629 10 C py 199 0.910461 8 C px
Vector 221 Occ=0.000000D+00 E= 1.519564D+00
MO Center= -4.8D-01, 8.5D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.800707 7 C s 194 -15.694137 8 C s
169 -15.405502 7 C s 227 14.854579 9 C s
136 -12.510731 6 C s 223 11.543265 9 C s
281 7.618078 11 N s 107 7.407399 5 C s
225 7.444095 9 C py 171 6.649978 7 C py
Vector 222 Occ=0.000000D+00 E= 1.533180D+00
MO Center= -4.2D-01, -4.9D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.470173 5 C s 169 -11.632301 7 C s
165 -8.371580 7 C s 136 7.387285 6 C s
252 7.075844 10 C s 194 4.898240 8 C s
258 -4.893766 10 C py 39 4.826893 2 N s
142 4.736635 6 C py 107 -4.434450 5 C s
Vector 223 Occ=0.000000D+00 E= 1.553771D+00
MO Center= -2.4D-01, -2.0D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.670160 8 C s 111 2.381972 5 C s
223 -2.295269 9 C s 281 -2.260133 11 N s
368 1.924425 14 O s 314 -1.853164 12 O s
197 -1.803689 8 C pz 226 1.736960 9 C pz
224 1.702878 9 C px 195 -1.632970 8 C px
Vector 224 Occ=0.000000D+00 E= 1.560676D+00
MO Center= -1.7D-01, 2.2D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.009670 5 C s 194 8.709414 8 C s
281 -8.606054 11 N s 197 -7.487582 8 C pz
226 7.432514 9 C pz 107 6.827529 5 C s
368 6.853597 14 O s 224 6.304707 9 C px
169 -6.209673 7 C s 43 -5.761566 2 N s
Vector 225 Occ=0.000000D+00 E= 1.605106D+00
MO Center= -5.5D-01, 3.5D-01, -5.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.718314 9 C s 111 9.130326 5 C s
107 7.610725 5 C s 136 -6.648451 6 C s
227 -5.776630 9 C s 194 -4.416605 8 C s
41 -3.686720 2 N py 165 3.473124 7 C s
142 3.403268 6 C py 172 3.238971 7 C pz
Vector 226 Occ=0.000000D+00 E= 1.607685D+00
MO Center= -1.9D+00, -1.8D-01, -2.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.789451 3 O dxy 87 0.762723 3 O dzz
40 0.720421 2 N px 122 0.642368 5 C dxy
84 -0.599665 3 O dxz 25 -0.566000 1 O dxy
82 -0.527690 3 O dxx 95 -0.500438 4 H px
42 -0.482628 2 N pz 44 -0.483523 2 N px
Vector 227 Occ=0.000000D+00 E= 1.636670D+00
MO Center= 2.1D-01, 6.3D-02, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.765493 9 C s 169 -7.979406 7 C s
223 -6.704710 9 C s 200 6.209004 8 C py
252 4.945045 10 C s 172 -4.389124 7 C pz
199 -3.895290 8 C px 39 -3.334073 2 N s
110 -3.288063 5 C pz 170 -3.272110 7 C px
Vector 228 Occ=0.000000D+00 E= 1.656833D+00
MO Center= -1.6D-01, 3.7D-01, -1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.668473 7 C s 281 12.180524 11 N s
136 -11.087888 6 C s 194 -10.831349 8 C s
223 9.798706 9 C s 197 8.978759 8 C pz
111 7.940830 5 C s 224 -7.759459 9 C px
226 -7.192985 9 C pz 368 -6.759947 14 O s
Vector 229 Occ=0.000000D+00 E= 1.668319D+00
MO Center= 3.8D-01, 8.2D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 14.917479 9 C s 252 -14.193592 10 C s
165 7.149477 7 C s 136 -5.621434 6 C s
108 4.660755 5 C px 254 -4.588587 10 C py
168 -4.505527 7 C pz 285 -4.504394 11 N s
110 4.453219 5 C pz 196 4.368088 8 C py
Vector 230 Occ=0.000000D+00 E= 1.689725D+00
MO Center= -1.3D+00, -4.2D-01, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.270303 10 C s 111 6.944972 5 C s
223 6.289658 9 C s 43 -5.833303 2 N s
109 -5.449991 5 C py 169 -4.685270 7 C s
136 4.144660 6 C s 281 3.712160 11 N s
41 3.304089 2 N py 68 -2.877499 3 O s
Vector 231 Occ=0.000000D+00 E= 1.715940D+00
MO Center= 1.2D+00, -5.8D-01, 1.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.947861 11 N s 223 6.735932 9 C s
226 -5.023116 9 C pz 39 -4.848040 2 N s
194 -4.303011 8 C s 252 -4.240895 10 C s
110 -4.132289 5 C pz 165 3.881134 7 C s
107 3.815184 5 C s 196 -3.132096 8 C py
Vector 232 Occ=0.000000D+00 E= 1.721256D+00
MO Center= 1.3D+00, -6.9D-01, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.108360 11 N s 223 4.946574 9 C s
226 -4.194765 9 C pz 194 -4.114113 8 C s
165 3.839005 7 C s 39 -3.704268 2 N s
252 -3.671416 10 C s 107 3.161518 5 C s
195 3.073280 8 C px 224 -3.081040 9 C px
Vector 233 Occ=0.000000D+00 E= 1.761625D+00
MO Center= 5.9D-01, 8.0D-01, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.194333 2 N s 226 2.478474 9 C pz
196 1.973431 8 C py 194 -1.947190 8 C s
110 1.920031 5 C pz 225 1.894528 9 C py
108 1.657719 5 C px 224 1.658947 9 C px
343 -1.633533 13 O s 255 1.566664 10 C pz
Vector 234 Occ=0.000000D+00 E= 1.766382D+00
MO Center= 5.0D-01, -5.7D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.140636 2 N s 226 7.531750 9 C pz
110 5.137758 5 C pz 136 -5.027305 6 C s
252 4.819744 10 C s 224 4.727252 9 C px
42 4.610343 2 N pz 107 -4.221181 5 C s
195 -3.730659 8 C px 197 -3.421780 8 C pz
Vector 235 Occ=0.000000D+00 E= 1.784352D+00
MO Center= 2.4D-01, -8.3D-02, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -15.554124 9 C s 194 14.744620 8 C s
252 13.129582 10 C s 225 -10.342464 9 C py
281 -9.993288 11 N s 39 9.313458 2 N s
107 -8.666261 5 C s 197 -8.281765 8 C pz
224 8.211477 9 C px 109 8.145785 5 C py
Vector 236 Occ=0.000000D+00 E= 1.796514D+00
MO Center= 6.1D-01, -9.2D-02, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.410947 11 N s 281 -7.566877 11 N s
136 -5.740762 6 C s 252 -4.765565 10 C s
111 -4.334667 5 C s 109 4.076742 5 C py
314 -4.078313 12 O s 39 4.004922 2 N s
343 -3.900432 13 O s 225 -3.762737 9 C py
Vector 237 Occ=0.000000D+00 E= 1.834213D+00
MO Center= -3.1D-01, -3.7D-01, -6.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.025932 2 N s 252 -14.025194 10 C s
225 -8.036960 9 C py 110 7.934267 5 C pz
226 -7.448100 9 C pz 255 -6.913383 10 C pz
223 5.275572 9 C s 42 4.583779 2 N pz
109 4.297149 5 C py 108 4.214040 5 C px
Vector 238 Occ=0.000000D+00 E= 1.862517D+00
MO Center= -1.4D-01, 8.2D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.288039 9 C py 165 5.158958 7 C s
285 4.497580 11 N s 136 -4.099060 6 C s
227 -3.871208 9 C s 168 -3.838914 7 C pz
196 3.678382 8 C py 255 3.576831 10 C pz
153 -3.536821 6 C dyy 194 -3.417087 8 C s
Vector 239 Occ=0.000000D+00 E= 1.900042D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.113961 2 N s 107 -1.608285 5 C s
136 1.381247 6 C s 252 1.383674 10 C s
223 -1.209320 9 C s 53 -1.169434 2 N dxx
111 1.151108 5 C s 154 1.069663 6 C dyz
165 -0.986077 7 C s 124 -0.941376 5 C dyy
Vector 240 Occ=0.000000D+00 E= 1.903275D+00
MO Center= 3.5D-02, 2.8D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.572981 2 N s 252 8.604136 10 C s
107 -8.403870 5 C s 223 -6.515997 9 C s
136 6.337869 6 C s 111 5.021018 5 C s
165 -4.520814 7 C s 281 -4.281171 11 N s
285 3.406631 11 N s 122 3.315718 5 C dxy
Vector 241 Occ=0.000000D+00 E= 1.929219D+00
MO Center= -3.9D-01, -1.9D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.838718 2 N s 111 6.590565 5 C s
107 -5.001833 5 C s 252 4.719990 10 C s
169 -4.156818 7 C s 226 4.080609 9 C pz
138 -3.304070 6 C py 122 3.116146 5 C dxy
35 -2.852130 2 N s 136 2.742716 6 C s
Vector 242 Occ=0.000000D+00 E= 1.956220D+00
MO Center= 9.6D-01, 3.8D-01, 1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.920486 10 C s 295 -0.907158 11 N dxx
299 -0.883181 11 N dyz 39 0.744786 2 N s
213 0.732468 8 C dzz 326 -0.731838 12 O dxz
226 0.719004 9 C pz 209 -0.692637 8 C dxy
355 0.680404 13 O dxz 383 -0.677764 14 O dxy
Vector 243 Occ=0.000000D+00 E= 1.986562D+00
MO Center= 3.3D-01, 5.8D-01, 7.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.430997 7 C s 252 -9.368083 10 C s
136 -8.337859 6 C s 107 7.292713 5 C s
223 7.179262 9 C s 281 -5.957549 11 N s
197 4.775496 8 C pz 190 -4.349208 8 C s
167 -4.318507 7 C py 269 -4.334768 10 C dyy
Vector 244 Occ=0.000000D+00 E= 2.073341D+00
MO Center= -1.1D-01, -2.0D-01, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.953424 2 N s 252 -5.895861 10 C s
68 -4.248382 3 O s 43 -4.102016 2 N s
111 3.274576 5 C s 110 3.105818 5 C pz
182 2.892471 7 C dyy 399 -2.906899 16 H s
41 2.770818 2 N py 107 2.710760 5 C s
Vector 245 Occ=0.000000D+00 E= 2.076981D+00
MO Center= -1.2D+00, -8.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.363749 2 N dxy 25 1.216375 1 O dxy
57 -1.194695 2 N dyz 28 -0.762537 1 O dyz
125 0.762061 5 C dyz 151 -0.736076 6 C dxy
53 -0.663525 2 N dxx 121 0.663743 5 C dxx
56 0.655576 2 N dyy 26 0.635790 1 O dxz
Vector 246 Occ=0.000000D+00 E= 2.099043D+00
MO Center= -7.4D-01, -8.0D-02, -1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 5.775808 15 H s 126 5.143312 5 C dzz
269 -4.656318 10 C dyy 409 4.505812 17 H s
39 4.419093 2 N s 68 -4.409292 3 O s
223 4.339427 9 C s 123 4.089499 5 C dxz
125 4.080865 5 C dyz 132 -4.069229 6 C s
Vector 247 Occ=0.000000D+00 E= 2.106250D+00
MO Center= -5.6D-01, 4.2D-01, -5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 5.758727 15 H s 281 5.427182 11 N s
182 5.340596 7 C dyy 399 -5.223324 16 H s
161 4.474638 7 C s 132 -4.222258 6 C s
43 4.004450 2 N s 152 -3.698556 6 C dxz
223 3.629063 9 C s 227 -3.519136 9 C s
Vector 248 Occ=0.000000D+00 E= 2.135515D+00
MO Center= 1.2D+00, -2.6D-01, 1.5D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.495666 11 N dxy 299 -1.439600 11 N dyz
325 1.269415 12 O dxy 237 -1.026281 9 C dxx
339 0.951112 13 O s 298 0.944772 11 N dyy
310 -0.902138 12 O s 295 -0.874995 11 N dxx
241 -0.847545 9 C dyz 242 0.820422 9 C dzz
Vector 249 Occ=0.000000D+00 E= 2.186950D+00
MO Center= 1.3D+00, -4.5D-01, 1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 1.358141 9 C dyz 326 1.229110 12 O dxz
209 -1.211587 8 C dxy 300 -1.216871 11 N dzz
295 1.169518 11 N dxx 39 0.958825 2 N s
238 -0.931601 9 C dxy 297 0.921005 11 N dxz
252 -0.887490 10 C s 310 0.873193 12 O s
Vector 250 Occ=0.000000D+00 E= 2.194650D+00
MO Center= 6.9D-01, -3.9D-01, 6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.148069 10 C s 223 -5.624374 9 C s
409 5.209007 17 H s 269 -4.972037 10 C dyy
39 -4.919925 2 N s 125 4.457968 5 C dyz
107 -4.249242 5 C s 136 3.843083 6 C s
110 -3.511629 5 C pz 154 3.350508 6 C dyz
Vector 251 Occ=0.000000D+00 E= 2.202085D+00
MO Center= -1.9D-01, -2.5D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.423510 11 N s 111 6.647206 5 C s
39 6.006785 2 N s 89 -4.304367 4 H s
223 3.877213 9 C s 43 -3.734857 2 N s
229 3.043895 9 C py 285 2.993449 11 N s
295 -2.999047 11 N dxx 169 -2.918666 7 C s
Vector 252 Occ=0.000000D+00 E= 2.232408D+00
MO Center= -4.0D-01, -6.6D-02, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.045932 2 N s 111 6.703523 5 C s
68 -6.453769 3 O s 89 5.402523 4 H s
194 4.558014 8 C s 285 4.492126 11 N s
227 -3.331212 9 C s 110 3.218348 5 C pz
169 -3.190054 7 C s 225 -3.121034 9 C py
Vector 253 Occ=0.000000D+00 E= 2.338770D+00
MO Center= -1.3D+00, -2.4D-02, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.163606 3 O s 111 8.274832 5 C s
252 7.771876 10 C s 41 -6.345708 2 N py
389 5.583240 15 H s 399 -5.165214 16 H s
182 5.093059 7 C dyy 169 -5.039678 7 C s
72 -4.889152 3 O s 109 4.671107 5 C py
Vector 254 Occ=0.000000D+00 E= 2.389644D+00
MO Center= -3.3D-01, -3.2D-02, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.346655 6 C s 111 -7.310269 5 C s
165 -7.151401 7 C s 399 -6.421117 16 H s
154 5.893341 6 C dyz 10 5.475840 1 O s
109 -5.477562 5 C py 182 5.371770 7 C dyy
389 5.326726 15 H s 241 -5.145946 9 C dyz
Vector 255 Occ=0.000000D+00 E= 2.415622D+00
MO Center= -8.7D-01, -8.5D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.864114 5 C s 10 7.606972 1 O s
169 -6.142857 7 C s 43 5.545532 2 N s
72 -5.555646 3 O s 68 4.341472 3 O s
41 3.671991 2 N py 12 3.648036 1 O py
142 3.487215 6 C py 252 -3.447161 10 C s
Vector 256 Occ=0.000000D+00 E= 2.428610D+00
MO Center= 1.5D+00, -7.9D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.064736 12 O s 339 -5.489350 13 O s
282 -4.394577 11 N px 311 -3.284187 12 O px
284 2.723929 11 N pz 314 2.507733 12 O s
343 -2.206643 13 O s 342 2.192196 13 O pz
341 -1.906343 13 O py 111 1.731567 5 C s
Vector 257 Occ=0.000000D+00 E= 2.484546D+00
MO Center= 2.2D-01, -4.7D-01, -3.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.084152 9 C s 368 4.666413 14 O s
136 -4.436802 6 C s 285 -4.316894 11 N s
310 -3.765842 12 O s 107 3.569625 5 C s
339 -3.565515 13 O s 197 -3.196814 8 C pz
228 3.006714 9 C px 230 2.900987 9 C pz
Vector 258 Occ=0.000000D+00 E= 2.491492D+00
MO Center= -1.2D+00, -4.1D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.199479 5 C s 165 3.758125 7 C s
154 -3.547216 6 C dyz 39 -3.435855 2 N s
248 -3.332643 10 C s 43 -3.260085 2 N s
194 -3.132374 8 C s 136 -2.973430 6 C s
122 -2.854490 5 C dxy 125 -2.772549 5 C dyz
Vector 259 Occ=0.000000D+00 E= 2.515156D+00
MO Center= 6.7D-01, 7.1D-01, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.534582 14 O s 285 5.307481 11 N s
212 -4.291723 8 C dyz 223 -3.253157 9 C s
371 -3.248229 14 O pz 197 -3.129287 8 C pz
227 2.970024 9 C s 281 -2.663102 11 N s
190 -2.538786 8 C s 339 2.514925 13 O s
Vector 260 Occ=0.000000D+00 E= 2.537095D+00
MO Center= 2.3D-01, 6.2D-01, 9.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.321573 7 C s 165 -5.270667 7 C s
227 -4.805904 9 C s 339 4.697418 13 O s
368 4.710119 14 O s 281 -4.046398 11 N s
111 -3.531858 5 C s 197 -3.535169 8 C pz
285 3.106653 11 N s 210 -2.914151 8 C dxz
Vector 261 Occ=0.000000D+00 E= 2.540346D+00
MO Center= 6.3D-01, 6.3D-01, 8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.253538 7 C s 165 -5.422232 7 C s
310 5.435552 12 O s 368 5.279771 14 O s
227 -5.187971 9 C s 281 -4.485272 11 N s
285 4.271863 11 N s 197 -3.462825 8 C pz
111 -3.255332 5 C s 223 -3.228413 9 C s
Vector 262 Occ=0.000000D+00 E= 2.571154D+00
MO Center= -1.2D-01, -1.1D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 5.891524 17 H s 269 -5.272134 10 C dyy
252 4.696379 10 C s 285 4.684544 11 N s
241 -4.540691 9 C dyz 39 -3.674764 2 N s
268 3.593383 10 C dxz 339 3.603944 13 O s
123 3.504688 5 C dxz 368 -3.315987 14 O s
Vector 263 Occ=0.000000D+00 E= 2.587458D+00
MO Center= 1.5D+00, -7.5D-01, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.875426 9 C s 285 10.027270 11 N s
111 -8.204995 5 C s 252 -8.116770 10 C s
169 5.345663 7 C s 368 -4.924730 14 O s
194 -3.994684 8 C s 314 -3.535689 12 O s
343 -3.403934 13 O s 226 -3.301308 9 C pz
Vector 264 Occ=0.000000D+00 E= 2.646376D+00
MO Center= -1.7D+00, 1.6D-01, -2.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.684564 2 N s 72 -7.693074 3 O s
136 -6.656443 6 C s 165 5.224070 7 C s
227 5.239036 9 C s 39 4.932486 2 N s
399 4.700344 16 H s 182 -3.991833 7 C dyy
154 -3.950583 6 C dyz 389 -3.860306 15 H s
Vector 265 Occ=0.000000D+00 E= 2.696414D+00
MO Center= -7.1D-01, 1.2D+00, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.874568 7 C px 104 0.811459 5 C px
164 0.659903 7 C pz 158 0.649733 7 C px
106 -0.616218 5 C pz 100 -0.571897 5 C px
151 0.489431 6 C dxy 160 -0.485727 7 C pz
133 -0.477981 6 C px 102 0.439055 5 C pz
Vector 266 Occ=0.000000D+00 E= 2.730611D+00
MO Center= -6.6D-01, 6.7D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.960333 6 C px 249 -0.735225 10 C px
135 -0.718754 6 C pz 129 -0.678628 6 C px
251 0.557836 10 C pz 245 0.522361 10 C px
131 0.508592 6 C pz 104 0.479490 5 C px
310 0.445783 12 O s 125 0.439089 5 C dyz
Vector 267 Occ=0.000000D+00 E= 2.773313D+00
MO Center= 1.2D-01, 3.2D-01, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.922566 13 O s 191 0.886307 8 C px
314 -0.689915 12 O s 220 0.683898 9 C px
193 -0.661644 8 C pz 249 -0.612653 10 C px
112 0.609038 5 C px 187 -0.593330 8 C px
257 -0.580721 10 C px 286 0.577485 11 N px
Vector 268 Occ=0.000000D+00 E= 2.829946D+00
MO Center= 3.4D-01, 5.0D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.135751 12 O s 286 -0.979222 11 N px
343 -0.874088 13 O s 39 -0.858582 2 N s
220 -0.836709 9 C px 288 0.821069 11 N pz
310 -0.810255 12 O s 339 0.795409 13 O s
191 0.783145 8 C px 225 0.749804 9 C py
Vector 269 Occ=0.000000D+00 E= 2.844972D+00
MO Center= -7.8D-01, 1.0D+00, -4.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.851674 9 C s 39 5.600607 2 N s
389 -4.412984 15 H s 223 -4.360113 9 C s
194 3.802408 8 C s 111 3.743770 5 C s
110 3.525957 5 C pz 165 -3.394001 7 C s
196 -3.122701 8 C py 197 -3.120941 8 C pz
Vector 270 Occ=0.000000D+00 E= 2.914442D+00
MO Center= -6.7D-02, 2.1D-01, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.927611 9 C s 252 6.600028 10 C s
14 -5.064188 1 O s 169 -4.970774 7 C s
254 4.938773 10 C py 223 -4.572204 9 C s
200 4.307084 8 C py 72 4.017966 3 O s
165 3.978734 7 C s 45 -3.917473 2 N py
Vector 271 Occ=0.000000D+00 E= 2.918387D+00
MO Center= -5.5D-01, 1.0D+00, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.435616 7 C s 252 6.590172 10 C s
39 -4.386823 2 N s 111 -4.103873 5 C s
227 -3.986706 9 C s 254 3.637865 10 C py
399 3.618571 16 H s 110 -3.434615 5 C pz
167 -2.923882 7 C py 107 -2.874661 5 C s
Vector 272 Occ=0.000000D+00 E= 2.978104D+00
MO Center= -3.5D-01, 7.4D-01, -6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.907240 5 C s 285 -0.624207 11 N s
227 -0.599846 9 C s 314 0.575352 12 O s
145 0.445290 6 C dxy 232 0.412951 9 C dxy
149 -0.406049 6 C dzz 165 -0.399810 7 C s
178 0.384400 7 C dzz 174 -0.380969 7 C dxy
Vector 273 Occ=0.000000D+00 E= 2.994066D+00
MO Center= -2.2D-01, 5.9D-01, 2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.014711 12 O s 282 0.962216 11 N px
343 0.963484 13 O s 339 0.922541 13 O s
314 -0.757890 12 O s 284 -0.699438 11 N pz
220 -0.610460 9 C px 104 -0.597666 5 C px
162 -0.587908 7 C px 311 0.571205 12 O px
Vector 274 Occ=0.000000D+00 E= 3.065106D+00
MO Center= -1.8D-01, 7.9D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.977143 13 O s 314 -2.466740 12 O s
286 1.718787 11 N px 339 -1.341484 13 O s
288 -1.190143 11 N pz 310 0.975424 12 O s
287 0.782425 11 N py 220 0.704056 9 C px
224 -0.601553 9 C px 222 -0.577359 9 C pz
Vector 275 Occ=0.000000D+00 E= 3.079637D+00
MO Center= -4.4D-01, 4.3D-01, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.483653 2 N s 72 -6.721360 3 O s
68 5.908465 3 O s 169 5.231621 7 C s
111 -4.665656 5 C s 310 -2.745877 12 O s
339 -2.659236 13 O s 143 -2.131988 6 C pz
314 2.137661 12 O s 10 1.931697 1 O s
Vector 276 Occ=0.000000D+00 E= 3.120176D+00
MO Center= -2.5D-01, 6.2D-01, 1.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.405228 14 O s 43 4.997525 2 N s
194 4.856389 8 C s 111 -4.713142 5 C s
72 -4.435862 3 O s 68 3.795072 3 O s
197 -2.912239 8 C pz 14 -2.395554 1 O s
285 -2.385378 11 N s 227 2.237019 9 C s
Vector 277 Occ=0.000000D+00 E= 3.138393D+00
MO Center= 9.1D-01, -9.6D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.091909 5 C s 227 -13.368857 9 C s
339 -7.763570 13 O s 343 7.006184 13 O s
172 6.400874 7 C pz 43 -6.125987 2 N s
142 5.909020 6 C py 200 -5.870631 8 C py
310 -4.964610 12 O s 170 4.920177 7 C px
Vector 278 Occ=0.000000D+00 E= 3.143037D+00
MO Center= -1.3D+00, -7.2D-01, -2.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.161913 1 O s 10 -10.690251 1 O s
72 -10.369686 3 O s 169 8.383164 7 C s
45 8.204057 2 N py 68 8.241043 3 O s
227 -4.829699 9 C s 44 -4.296290 2 N px
111 -4.051706 5 C s 285 4.071925 11 N s
Vector 279 Occ=0.000000D+00 E= 3.144277D+00
MO Center= 1.9D+00, -9.7D-01, 1.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.937517 12 O s 343 -10.384889 13 O s
310 -9.480077 12 O s 339 7.602890 13 O s
286 -6.099890 11 N px 288 4.244946 11 N pz
227 -2.965427 9 C s 287 -2.718655 11 N py
324 2.403058 12 O dxx 327 2.360189 12 O dyy
Vector 280 Occ=0.000000D+00 E= 3.169499D+00
MO Center= 4.1D-01, 1.2D+00, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -13.226529 14 O s 165 12.702604 7 C s
252 -11.761991 10 C s 223 10.770358 9 C s
136 -8.391338 6 C s 107 6.969693 5 C s
197 6.323918 8 C pz 194 -6.060264 8 C s
254 -4.437699 10 C py 167 -4.322791 7 C py
Vector 281 Occ=0.000000D+00 E= 3.206392D+00
MO Center= 7.9D-02, 8.2D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.844939 9 C s 43 4.943523 2 N s
252 -3.708222 10 C s 169 3.506797 7 C s
227 -3.497963 9 C s 368 -3.389349 14 O s
14 -3.359039 1 O s 39 3.250045 2 N s
136 -3.149630 6 C s 254 -2.887585 10 C py
Vector 282 Occ=0.000000D+00 E= 3.208228D+00
MO Center= -8.4D-02, 1.9D-02, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.800683 12 O s 339 -2.729815 13 O s
314 -1.792045 12 O s 343 1.788594 13 O s
282 -1.070938 11 N px 261 0.837834 10 C dxy
267 -0.730416 10 C dxy 286 0.708387 11 N px
284 0.668057 11 N pz 288 -0.550092 11 N pz
Vector 283 Occ=0.000000D+00 E= 3.222101D+00
MO Center= -4.3D-01, 8.1D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.018895 3 O s 68 -3.947757 3 O s
45 -3.827264 2 N py 14 -3.765868 1 O s
227 -3.648702 9 C s 136 3.355050 6 C s
200 -2.605259 8 C py 44 2.461518 2 N px
43 -2.375395 2 N s 10 2.159613 1 O s
Vector 284 Occ=0.000000D+00 E= 3.230268D+00
MO Center= -2.4D-01, 9.4D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.314869 5 C s 194 4.053120 8 C s
368 3.326327 14 O s 252 -2.677270 10 C s
223 -2.481762 9 C s 285 2.414730 11 N s
39 2.390997 2 N s 196 -2.386884 8 C py
110 2.209628 5 C pz 169 -2.144355 7 C s
Vector 285 Occ=0.000000D+00 E= 3.234087D+00
MO Center= -2.3D-01, 1.1D+00, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.974030 8 C s 368 4.921943 14 O s
111 4.516355 5 C s 223 -3.761207 9 C s
285 3.418953 11 N s 252 -3.176668 10 C s
39 3.151154 2 N s 196 -3.089147 8 C py
197 -2.934069 8 C pz 225 -2.740252 9 C py
Vector 286 Occ=0.000000D+00 E= 3.246926D+00
MO Center= -5.1D-01, -2.8D-02, -7.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.149503 5 C s 43 -10.462179 2 N s
169 -10.253226 7 C s 142 6.759827 6 C py
14 6.694133 1 O s 10 -5.488368 1 O s
143 5.420325 6 C pz 172 4.513849 7 C pz
68 -4.092248 3 O s 227 -3.829138 9 C s
Vector 287 Occ=0.000000D+00 E= 3.265184D+00
MO Center= -3.8D-01, 6.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.909183 5 C s 368 -4.851543 14 O s
223 4.408136 9 C s 165 3.381308 7 C s
142 3.282257 6 C py 227 -3.248364 9 C s
136 -2.858342 6 C s 197 2.793969 8 C pz
171 -2.707434 7 C py 252 -2.596474 10 C s
Vector 288 Occ=0.000000D+00 E= 3.273449D+00
MO Center= -3.6D-01, 9.9D-01, 8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.211768 13 O s 310 1.121204 12 O s
282 -0.672484 11 N px 116 -0.668409 5 C dxy
122 0.623598 5 C dxy 145 0.555728 6 C dxy
202 -0.528418 8 C dxx 207 0.524400 8 C dzz
111 -0.517720 5 C s 151 -0.513672 6 C dxy
Vector 289 Occ=0.000000D+00 E= 3.327179D+00
MO Center= -3.0D-02, 8.0D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.373429 6 C s 169 -10.118268 7 C s
227 9.280704 9 C s 167 5.374357 7 C py
252 -5.180924 10 C s 107 -4.909958 5 C s
109 -4.869871 5 C py 138 -4.449763 6 C py
200 4.157752 8 C py 229 3.891355 9 C py
Vector 290 Occ=0.000000D+00 E= 3.350960D+00
MO Center= -1.6D-01, 1.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.637706 5 C s 252 -10.612898 10 C s
194 -9.746408 8 C s 165 6.373777 7 C s
223 6.179986 9 C s 254 -6.030045 10 C py
136 -5.376999 6 C s 285 4.549422 11 N s
110 3.869704 5 C pz 197 3.862538 8 C pz
Vector 291 Occ=0.000000D+00 E= 3.354874D+00
MO Center= -4.5D-02, 8.1D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 0.832100 8 C dxy 209 -0.699242 8 C dxy
224 -0.695959 9 C px 225 -0.676321 9 C py
226 0.670125 9 C pz 339 -0.658471 13 O s
197 -0.548105 8 C pz 212 0.522171 8 C dyz
310 0.504721 12 O s 204 0.487695 8 C dxz
Vector 292 Occ=0.000000D+00 E= 3.389489D+00
MO Center= -5.3D-01, 9.6D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.422789 7 C s 109 5.258678 5 C py
252 4.864298 10 C s 107 -3.857041 5 C s
255 -3.223258 10 C pz 111 -2.841861 5 C s
197 -2.827418 8 C pz 108 -2.712180 5 C px
142 -2.690426 6 C py 43 2.653723 2 N s
Vector 293 Occ=0.000000D+00 E= 3.397766D+00
MO Center= -6.6D-02, 6.5D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.635224 9 C s 111 -7.973509 5 C s
107 -7.748237 5 C s 194 7.059478 8 C s
136 5.684578 6 C s 165 -4.127532 7 C s
142 -3.767193 6 C py 138 -3.725717 6 C py
200 3.673480 8 C py 230 3.480878 9 C pz
Vector 294 Occ=0.000000D+00 E= 3.424616D+00
MO Center= -1.5D-01, 9.7D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.793403 13 O s 310 1.718211 12 O s
282 -0.813149 11 N px 212 0.788357 8 C dyz
122 -0.718748 5 C dxy 206 -0.684737 8 C dyz
208 0.664631 8 C dxx 343 0.646482 13 O s
284 0.637821 11 N pz 202 -0.619867 8 C dxx
Vector 295 Occ=0.000000D+00 E= 3.431803D+00
MO Center= -2.1D-01, 4.6D-01, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.898832 12 O s 339 -0.875103 13 O s
125 0.783831 5 C dyz 180 0.671311 7 C dxy
121 0.656211 5 C dxx 165 -0.609434 7 C s
238 -0.611883 9 C dxy 209 -0.602618 8 C dxy
119 -0.561789 5 C dyz 174 -0.554797 7 C dxy
Vector 296 Occ=0.000000D+00 E= 3.437886D+00
MO Center= -4.0D-01, 7.5D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.799759 7 C s 194 -3.360010 8 C s
107 -2.702100 5 C s 39 2.658631 2 N s
139 -2.364555 6 C pz 169 2.314319 7 C s
167 -2.194665 7 C py 227 -1.662018 9 C s
108 1.651303 5 C px 41 1.582935 2 N py
Vector 297 Occ=0.000000D+00 E= 3.478804D+00
MO Center= -2.4D-02, 5.9D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 17.420093 6 C s 165 -11.025784 7 C s
223 -9.856043 9 C s 107 -9.362972 5 C s
252 8.469552 10 C s 109 -6.141939 5 C py
194 5.996174 8 C s 254 5.875650 10 C py
43 -4.272707 2 N s 167 4.167208 7 C py
Vector 298 Occ=0.000000D+00 E= 3.484877D+00
MO Center= -3.0D-01, 7.1D-01, -8.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.964388 12 O s 339 -1.704183 13 O s
314 -0.898473 12 O s 343 0.695524 13 O s
282 -0.674680 11 N px 137 0.646378 6 C px
227 0.609752 9 C s 122 -0.589930 5 C dxy
181 0.573418 7 C dxz 232 -0.543868 9 C dxy
Vector 299 Occ=0.000000D+00 E= 3.499632D+00
MO Center= -4.6D-01, 6.7D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.804306 9 C s 169 -6.255490 7 C s
252 5.162285 10 C s 200 4.422988 8 C py
142 -3.709770 6 C py 170 -3.631174 7 C px
229 3.452330 9 C py 172 -3.414024 7 C pz
285 3.282353 11 N s 125 -3.233520 5 C dyz
Vector 300 Occ=0.000000D+00 E= 3.510057D+00
MO Center= -3.7D-01, 5.6D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.203770 12 O s 339 -1.999544 13 O s
282 -1.538635 11 N px 284 1.062631 11 N pz
154 -0.989328 6 C dyz 314 -0.928937 12 O s
122 0.764978 5 C dxy 343 0.764025 13 O s
123 0.710574 5 C dxz 311 -0.693186 12 O px
Vector 301 Occ=0.000000D+00 E= 3.564093D+00
MO Center= -3.2D-01, 5.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.055864 9 C s 194 7.354776 8 C s
165 -5.334662 7 C s 252 4.757135 10 C s
43 -3.751630 2 N s 111 3.098509 5 C s
227 -3.037597 9 C s 197 -2.987125 8 C pz
132 -2.846830 6 C s 389 2.826244 15 H s
Vector 302 Occ=0.000000D+00 E= 3.568699D+00
MO Center= -6.9D-02, 3.3D-02, -7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.275450 12 O s 343 -1.115078 13 O s
241 1.105298 9 C dyz 237 0.958993 9 C dxx
194 -0.895045 8 C s 267 0.875490 10 C dxy
210 -0.821271 8 C dxz 213 0.759552 8 C dzz
195 0.753922 8 C px 242 -0.689330 9 C dzz
Vector 303 Occ=0.000000D+00 E= 3.578510D+00
MO Center= -6.7D-02, 1.1D+00, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.577256 10 C s 107 -8.623175 5 C s
223 -8.174066 9 C s 194 5.043254 8 C s
136 4.977248 6 C s 169 4.524800 7 C s
165 -4.021664 7 C s 227 -4.038293 9 C s
399 -3.952186 16 H s 254 3.773576 10 C py
Vector 304 Occ=0.000000D+00 E= 3.597951D+00
MO Center= -2.3D+00, -2.3D-01, -3.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.875472 4 H px 94 -0.672375 4 H pz
95 -0.512497 4 H px 111 0.458857 5 C s
228 0.439732 9 C px 97 0.392205 4 H pz
93 0.377431 4 H py 267 -0.372244 10 C dxy
169 -0.325547 7 C s 199 -0.320741 8 C px
Vector 305 Occ=0.000000D+00 E= 3.623067D+00
MO Center= -2.0D-01, 5.3D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.456146 8 C s 225 -1.153799 9 C py
266 -1.036110 10 C dxx 238 -1.028839 9 C dxy
209 -1.022863 8 C dxy 223 -0.981179 9 C s
165 -0.912705 7 C s 310 -0.911808 12 O s
125 -0.905176 5 C dyz 212 0.867535 8 C dyz
Vector 306 Occ=0.000000D+00 E= 3.628682D+00
MO Center= 2.1D-01, 2.7D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.356030 8 C s 225 -6.934734 9 C py
223 -6.133886 9 C s 165 -5.464151 7 C s
196 -4.350539 8 C py 136 3.866468 6 C s
169 3.678697 7 C s 197 -3.525192 8 C pz
254 3.491939 10 C py 409 3.206386 17 H s
Vector 307 Occ=0.000000D+00 E= 3.673146D+00
MO Center= -3.1D-01, 5.3D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.342292 11 N s 107 -3.908212 5 C s
111 -3.706396 5 C s 138 -2.999605 6 C py
225 2.645584 9 C py 194 -2.597682 8 C s
110 -2.566788 5 C pz 252 2.424544 10 C s
219 2.301482 9 C s 43 2.217548 2 N s
Vector 308 Occ=0.000000D+00 E= 3.698853D+00
MO Center= -1.1D+00, -2.9D-01, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.119315 2 N px 112 -1.036021 5 C px
343 -1.009829 13 O s 339 0.924774 13 O s
114 0.885740 5 C pz 38 -0.857620 2 N pz
267 -0.853801 10 C dxy 286 -0.844175 11 N px
314 0.834853 12 O s 32 -0.825303 2 N px
Vector 309 Occ=0.000000D+00 E= 3.754240D+00
MO Center= -4.6D-01, 4.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.199396 10 C s 125 -2.778108 5 C dyz
285 -2.608942 11 N s 138 -2.555075 6 C py
197 -2.385989 8 C pz 41 -2.276510 2 N py
123 2.245755 5 C dxz 270 2.192290 10 C dyz
124 -2.101310 5 C dyy 180 2.023395 7 C dxy
Vector 310 Occ=0.000000D+00 E= 3.818403D+00
MO Center= -1.1D+00, 2.5D-01, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -15.169119 10 C s 223 14.827074 9 C s
165 14.695865 7 C s 136 -13.582034 6 C s
194 -13.474281 8 C s 107 12.665094 5 C s
254 -6.024391 10 C py 167 -5.600590 7 C py
110 5.324861 5 C pz 197 5.027892 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.832743D+00
MO Center= -6.3D-01, 6.4D-01, -4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.485369 8 C s 107 -12.579155 5 C s
223 -12.554545 9 C s 136 9.294581 6 C s
165 -8.401524 7 C s 252 8.359194 10 C s
225 -5.232376 9 C py 196 -4.792997 8 C py
154 -4.602344 6 C dyz 197 -4.307834 8 C pz
Vector 312 Occ=0.000000D+00 E= 3.844273D+00
MO Center= -1.3D+00, 2.2D+00, -5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.708204 15 H px 395 -0.597166 15 H px
394 -0.525751 15 H pz 402 0.513832 16 H px
397 0.475884 15 H pz 150 -0.422736 6 C dxx
405 -0.412994 16 H px 404 -0.384425 16 H pz
144 0.363983 6 C dxx 148 0.363763 6 C dyz
Vector 313 Occ=0.000000D+00 E= 3.871574D+00
MO Center= 2.1D-01, -1.2D+00, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -0.852439 17 H px 339 -0.844865 13 O s
194 0.812207 8 C s 415 0.788705 17 H px
310 0.772063 12 O s 223 -0.724514 9 C s
282 -0.720903 11 N px 267 0.681035 10 C dxy
314 0.660249 12 O s 414 0.634038 17 H pz
Vector 314 Occ=0.000000D+00 E= 3.894650D+00
MO Center= -1.6D-01, 3.6D-01, -9.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.232577 10 C s 165 -5.160409 7 C s
107 -3.924343 5 C s 194 3.489410 8 C s
223 -3.494450 9 C s 136 3.322268 6 C s
169 -2.704701 7 C s 254 2.396314 10 C py
389 2.332491 15 H s 226 2.248726 9 C pz
Vector 315 Occ=0.000000D+00 E= 3.896449D+00
MO Center= -9.6D-01, 2.2D+00, -6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.775206 13 O s 402 0.695673 16 H px
314 -0.654900 12 O s 405 -0.646253 16 H px
180 0.531144 7 C dxy 392 -0.517431 15 H px
395 0.511844 15 H px 404 -0.510193 16 H pz
252 0.500955 10 C s 407 0.464609 16 H pz
Vector 316 Occ=0.000000D+00 E= 3.928683D+00
MO Center= -5.2D-01, 3.0D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.085651 10 C s 136 -3.796226 6 C s
223 -3.793727 9 C s 269 -3.595134 10 C dyy
409 3.537402 17 H s 169 3.492398 7 C s
109 2.985962 5 C py 248 -2.934321 10 C s
108 -2.543279 5 C px 41 -2.387907 2 N py
Vector 317 Occ=0.000000D+00 E= 3.957233D+00
MO Center= -6.8D-01, 8.0D-01, -4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.018997 6 C s 389 4.416064 15 H s
223 -3.822005 9 C s 132 -3.399853 6 C s
151 2.873484 6 C dxy 154 2.866907 6 C dyz
43 -2.667712 2 N s 109 -2.587471 5 C py
125 2.357551 5 C dyz 150 -2.332147 6 C dxx
Vector 318 Occ=0.000000D+00 E= 3.990656D+00
MO Center= -7.4D-01, 6.5D-03, -9.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.806431 7 C s 111 -3.342517 5 C s
43 3.274555 2 N s 165 -2.504584 7 C s
227 -2.465907 9 C s 136 2.419005 6 C s
399 -2.196888 16 H s 68 2.104703 3 O s
39 1.923936 2 N s 125 -1.862147 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.028424D+00
MO Center= -1.1D+00, 4.0D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.565877 5 C s 136 -10.741292 6 C s
165 10.101011 7 C s 252 -8.369983 10 C s
223 6.610402 9 C s 194 -6.053142 8 C s
132 4.172326 6 C s 161 -3.876819 7 C s
103 -3.457920 5 C s 167 -3.362336 7 C py
Vector 320 Occ=0.000000D+00 E= 4.033642D+00
MO Center= 5.7D-02, 6.5D-01, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.035743 7 C s 194 -4.454610 8 C s
182 -4.396066 7 C dyy 399 4.249368 16 H s
136 -4.081251 6 C s 227 -3.908741 9 C s
111 3.765813 5 C s 389 -3.771621 15 H s
154 -3.206490 6 C dyz 151 -2.974404 6 C dxy
Vector 321 Occ=0.000000D+00 E= 4.081954D+00
MO Center= -7.9D-01, 9.3D-02, -9.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.514593 10 C s 107 5.188797 5 C s
248 3.832996 10 C s 269 3.734210 10 C dyy
132 3.000757 6 C s 409 -2.995368 17 H s
126 -2.907429 5 C dzz 389 -2.852263 15 H s
103 -2.780612 5 C s 123 -2.522868 5 C dxz
Vector 322 Occ=0.000000D+00 E= 4.102897D+00
MO Center= -1.5D-01, 5.4D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.287055 6 C s 107 -3.176325 5 C s
169 2.592167 7 C s 269 2.332458 10 C dyy
409 -1.985350 17 H s 194 -1.945959 8 C s
248 1.940581 10 C s 239 -1.902998 9 C dxz
161 -1.861391 7 C s 219 -1.844471 9 C s
Vector 323 Occ=0.000000D+00 E= 4.135149D+00
MO Center= -3.6D-01, 3.7D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.772325 7 C s 136 5.492376 6 C s
194 4.805307 8 C s 169 4.368073 7 C s
190 -3.422877 8 C s 268 -3.392307 10 C dxz
248 -3.221399 10 C s 154 -3.158695 6 C dyz
124 3.093587 5 C dyy 39 -3.027593 2 N s
Vector 324 Occ=0.000000D+00 E= 4.172869D+00
MO Center= -1.5D-01, 3.6D-01, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.252120 9 C s 252 -5.227975 10 C s
389 -4.069139 15 H s 227 -3.884019 9 C s
151 -3.178858 6 C dxy 107 -3.124854 5 C s
399 2.882960 16 H s 154 -2.813787 6 C dyz
152 2.689119 6 C dxz 182 -2.676949 7 C dyy
Vector 325 Occ=0.000000D+00 E= 4.195518D+00
MO Center= 1.5D+00, -8.7D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.758243 7 C s 278 -1.604066 11 N px
314 1.587109 12 O s 310 1.487637 12 O s
111 1.462310 5 C s 311 -1.469199 12 O px
343 -1.449512 13 O s 339 -1.405686 13 O s
194 -1.377627 8 C s 223 1.348791 9 C s
Vector 326 Occ=0.000000D+00 E= 4.206990D+00
MO Center= -6.9D-01, 9.0D-01, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.116285 7 C s 107 -4.006638 5 C s
169 -3.948354 7 C s 109 -3.557487 5 C py
168 -3.427585 7 C pz 139 -3.403602 6 C pz
194 -3.367277 8 C s 196 3.253109 8 C py
111 3.236605 5 C s 138 -3.035304 6 C py
Vector 327 Occ=0.000000D+00 E= 4.235651D+00
MO Center= -1.1D+00, 1.1D+00, -7.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.380169 7 C s 136 6.314113 6 C s
111 6.021429 5 C s 125 -3.281246 5 C dyz
154 -2.927646 6 C dyz 122 -2.849784 5 C dxy
39 -2.789376 2 N s 139 2.744787 6 C pz
165 -2.730594 7 C s 72 2.689911 3 O s
Vector 328 Occ=0.000000D+00 E= 4.336865D+00
MO Center= -4.9D-01, -1.3D-01, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.127514 5 C py 255 -6.062810 10 C pz
225 -6.031182 9 C py 169 5.842609 7 C s
196 -5.367148 8 C py 253 -5.307702 10 C px
138 4.956527 6 C py 168 4.957865 7 C pz
139 4.916428 6 C pz 107 -4.623536 5 C s
Vector 329 Occ=0.000000D+00 E= 4.378312D+00
MO Center= 2.4D-02, 6.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.582797 9 C s 241 -7.568714 9 C dyz
194 -6.672147 8 C s 209 -5.244434 8 C dxy
211 4.456226 8 C dyy 268 4.475882 10 C dxz
136 -4.416774 6 C s 132 4.318279 6 C s
181 -4.295151 7 C dxz 161 -4.261259 7 C s
Vector 330 Occ=0.000000D+00 E= 4.502585D+00
MO Center= -3.1D-01, 5.7D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 -4.144843 17 H s 389 3.922529 15 H s
252 3.777016 10 C s 194 3.127687 8 C s
107 -3.098143 5 C s 165 -3.078955 7 C s
269 2.964553 10 C dyy 241 2.540165 9 C dyz
151 2.323982 6 C dxy 152 -2.263116 6 C dxz
Vector 331 Occ=0.000000D+00 E= 4.585354D+00
MO Center= -1.3D-01, 3.5D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.117920 15 H s 399 -4.116989 16 H s
107 -3.659434 5 C s 111 -3.509265 5 C s
182 3.385141 7 C dyy 103 3.292296 5 C s
252 -3.153309 10 C s 151 2.856975 6 C dxy
152 -2.674297 6 C dxz 165 2.519753 7 C s
Vector 332 Occ=0.000000D+00 E= 4.683666D+00
MO Center= 1.4D-01, -4.6D-03, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.199425 5 C s 409 -3.829898 17 H s
269 3.581204 10 C dyy 103 -2.771877 5 C s
285 2.599011 11 N s 248 2.509619 10 C s
227 -2.496896 9 C s 126 -2.193300 5 C dzz
124 -2.034009 5 C dyy 43 -2.016811 2 N s
Vector 333 Occ=0.000000D+00 E= 4.705118D+00
MO Center= 1.3D+00, -7.5D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.038358 5 C s 169 -1.289480 7 C s
296 -1.257503 11 N dxy 290 1.090429 11 N dxy
103 -1.021190 5 C s 43 -0.921579 2 N s
124 -0.903468 5 C dyy 248 0.863980 10 C s
269 0.818064 10 C dyy 409 -0.809520 17 H s
Vector 334 Occ=0.000000D+00 E= 4.719795D+00
MO Center= -8.1D-01, -4.4D-02, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.658133 2 N s 43 -3.109491 2 N s
241 -2.715677 9 C dyz 132 2.068555 6 C s
136 -2.051310 6 C s 124 -1.972641 5 C dyy
248 1.950504 10 C s 123 -1.924099 5 C dxz
281 -1.873702 11 N s 103 -1.839875 5 C s
Vector 335 Occ=0.000000D+00 E= 4.724629D+00
MO Center= -1.4D+00, -4.6D-01, -2.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.926941 2 N dxx 52 -0.811298 2 N dzz
53 -0.772987 2 N dxx 51 0.705588 2 N dyz
122 -0.666684 5 C dxy 58 0.653740 2 N dzz
57 -0.650069 2 N dyz 49 0.396957 2 N dxz
69 -0.394478 3 O px 55 -0.392064 2 N dxz
Vector 336 Occ=0.000000D+00 E= 4.730527D+00
MO Center= 1.0D+00, -4.2D-01, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.198605 9 C s 252 -4.858248 10 C s
281 4.821108 11 N s 194 -4.642767 8 C s
111 -4.392609 5 C s 107 2.884648 5 C s
224 -2.469113 9 C px 169 2.213278 7 C s
225 2.171987 9 C py 226 -2.076786 9 C pz
Vector 337 Occ=0.000000D+00 E= 4.759606D+00
MO Center= -1.3D+00, -5.1D-01, -2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.282695 2 N dxy 54 -1.218329 2 N dxy
51 -0.842121 2 N dyz 57 0.786031 2 N dyz
49 0.666001 2 N dxz 55 -0.640682 2 N dxz
50 0.596918 2 N dyy 56 -0.579038 2 N dyy
121 -0.537860 5 C dxx 125 -0.537637 5 C dyz
Vector 338 Occ=0.000000D+00 E= 4.793864D+00
MO Center= -2.1D+00, 6.0D-02, -2.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.086554 3 O px 61 -0.876344 3 O px
67 -0.835612 3 O pz 69 -0.686256 3 O px
63 0.673176 3 O pz 71 0.515079 3 O pz
66 0.467965 3 O py 62 -0.376786 3 O py
73 0.355818 3 O px 122 0.327151 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.847604D+00
MO Center= -7.9D-01, -1.5D+00, -1.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.065639 1 O px 3 -0.860807 1 O px
9 -0.814167 1 O pz 11 -0.734084 1 O px
5 0.657670 1 O pz 44 -0.598101 2 N px
13 0.561134 1 O pz 112 0.542985 5 C px
15 0.465671 1 O px 46 0.464950 2 N pz
Vector 340 Occ=0.000000D+00 E= 4.848945D+00
MO Center= 4.5D-01, 5.8D-01, 8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.814423 9 C s 227 -3.446183 9 C s
200 -2.471341 8 C py 111 2.317783 5 C s
252 -2.159320 10 C s 165 1.973513 7 C s
194 -1.863369 8 C s 169 1.829002 7 C s
239 1.836395 9 C dxz 225 1.804878 9 C py
Vector 341 Occ=0.000000D+00 E= 4.849969D+00
MO Center= 1.4D+00, -9.4D-01, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.217043 9 C s 227 -1.194058 9 C s
343 -1.134672 13 O s 299 1.074725 11 N dyz
200 -0.920585 8 C py 314 0.910632 12 O s
111 0.875382 5 C s 230 -0.824948 9 C pz
278 0.813781 11 N px 295 0.772807 11 N dxx
Vector 342 Occ=0.000000D+00 E= 4.867578D+00
MO Center= 1.5D+00, -8.6D-01, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.582265 10 C s 227 2.691291 9 C s
107 -2.391663 5 C s 226 2.280550 9 C pz
223 -1.942829 9 C s 225 1.934115 9 C py
241 1.680062 9 C dyz 110 -1.587359 5 C pz
254 1.512441 10 C py 255 1.506874 10 C pz
Vector 343 Occ=0.000000D+00 E= 4.885678D+00
MO Center= 1.8D+00, -1.2D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.214904 9 C s 338 -0.762508 13 O pz
308 0.725152 12 O py 309 0.694416 12 O pz
337 -0.676733 13 O py 200 0.663784 8 C py
111 -0.609802 5 C s 314 0.601615 12 O s
334 0.599623 13 O pz 304 -0.586163 12 O py
Vector 344 Occ=0.000000D+00 E= 4.926491D+00
MO Center= -9.4D-01, -1.2D+00, -1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.299829 9 C s 111 -2.813125 5 C s
14 2.321336 1 O s 269 2.073158 10 C dyy
409 -1.983499 17 H s 45 1.775782 2 N py
142 -1.694879 6 C py 43 -1.635412 2 N s
200 1.592760 8 C py 258 -1.560036 10 C py
Vector 345 Occ=0.000000D+00 E= 4.953667D+00
MO Center= 1.7D+00, -1.1D+00, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.538822 10 C s 227 -2.095999 9 C s
230 -2.051750 9 C pz 169 1.942461 7 C s
194 -1.871113 8 C s 259 1.768336 10 C pz
225 1.497349 9 C py 226 1.425845 9 C pz
114 -1.217444 5 C pz 196 1.057584 8 C py
Vector 346 Occ=0.000000D+00 E= 4.962185D+00
MO Center= 9.7D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.282326 9 C px 343 1.278692 13 O s
199 1.263752 8 C px 314 -1.206699 12 O s
365 -1.191603 14 O px 286 1.029808 11 N px
361 0.943084 14 O px 367 0.884892 14 O pz
369 0.861374 14 O px 201 -0.816809 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.979727D+00
MO Center= -3.4D-02, -8.2D-01, -5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.921694 7 C s 111 -2.227238 5 C s
136 -2.201750 6 C s 194 -1.897012 8 C s
45 1.810083 2 N py 14 1.757403 1 O s
250 -1.580698 10 C py 252 1.567052 10 C s
165 1.361411 7 C s 171 -1.361626 7 C py
Vector 348 Occ=0.000000D+00 E= 5.015321D+00
MO Center= -3.0D-01, 7.0D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.105352 7 C s 227 -2.969787 9 C s
125 2.662117 5 C dyz 270 -2.427016 10 C dyz
151 2.329804 6 C dxy 200 -2.269985 8 C py
105 2.104345 5 C py 154 2.016388 6 C dyz
182 2.007865 7 C dyy 252 -1.977129 10 C s
Vector 349 Occ=0.000000D+00 E= 5.044455D+00
MO Center= 6.1D-01, 3.7D-02, 8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.980892 11 N s 281 -5.087185 11 N s
343 -2.233613 13 O s 314 -2.197920 12 O s
111 -2.158946 5 C s 225 -2.100265 9 C py
224 1.999025 9 C px 194 1.970298 8 C s
252 1.940979 10 C s 132 -1.834622 6 C s
Vector 350 Occ=0.000000D+00 E= 5.065388D+00
MO Center= 2.8D-01, 5.8D-01, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.924798 11 N s 281 -4.694591 11 N s
252 3.432335 10 C s 223 -3.295577 9 C s
169 3.179224 7 C s 111 -3.019721 5 C s
165 -2.903404 7 C s 194 2.862781 8 C s
224 2.505566 9 C px 226 2.446855 9 C pz
Vector 351 Occ=0.000000D+00 E= 5.098764D+00
MO Center= 1.6D+00, -9.2D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.541131 11 N dyz 295 1.490992 11 N dxx
310 -1.282811 12 O s 339 1.266935 13 O s
336 1.027080 13 O px 282 0.996182 11 N px
300 -0.845094 11 N dzz 284 -0.761749 11 N pz
309 -0.764564 12 O pz 293 -0.714196 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.200623D+00
MO Center= -1.3D+00, -3.8D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.932703 2 N s 111 -5.557468 5 C s
169 4.866302 7 C s 285 3.181300 11 N s
110 2.965028 5 C pz 72 2.317940 3 O s
142 -2.325305 6 C py 143 -2.281543 6 C pz
281 -2.189565 11 N s 103 -2.009945 5 C s
Vector 353 Occ=0.000000D+00 E= 5.279103D+00
MO Center= -1.3D+00, -4.5D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.555455 2 N s 122 3.319321 5 C dxy
125 2.528178 5 C dyz 154 2.181592 6 C dyz
35 -2.073999 2 N s 54 -2.078528 2 N dxy
58 -2.054171 2 N dzz 124 -1.841582 5 C dyy
10 -1.662227 1 O s 285 1.656375 11 N s
Vector 354 Occ=0.000000D+00 E= 5.331916D+00
MO Center= 3.9D-01, 1.2D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.005769 9 C s 169 -4.185564 7 C s
196 -4.038100 8 C py 200 3.729029 8 C py
225 -3.710254 9 C py 168 2.764483 7 C pz
212 2.535264 8 C dyz 166 2.414369 7 C px
172 -2.376302 7 C pz 138 2.203978 6 C py
Vector 355 Occ=0.000000D+00 E= 5.378159D+00
MO Center= -1.1D+00, -2.4D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.584012 2 N s 72 -2.831910 3 O s
125 2.784467 5 C dyz 109 2.748343 5 C py
225 -2.649496 9 C py 136 -2.595643 6 C s
252 -2.560077 10 C s 110 2.470168 5 C pz
57 2.344412 2 N dyz 154 2.308616 6 C dyz
Vector 356 Occ=0.000000D+00 E= 5.452740D+00
MO Center= 1.5D+00, -8.7D-01, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.706370 11 N s 241 -3.046927 9 C dyz
297 2.727018 11 N dxz 219 -2.652698 9 C s
39 -2.445124 2 N s 285 -2.235288 11 N s
296 -2.239682 11 N dxy 227 -1.741275 9 C s
240 -1.673679 9 C dyy 242 -1.620710 9 C dzz
Vector 357 Occ=0.000000D+00 E= 5.664274D+00
MO Center= -1.8D+00, -1.5D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.973298 6 C s 124 2.770893 5 C dyy
169 2.757543 7 C s 132 -2.712101 6 C s
57 2.587278 2 N dyz 123 -2.215464 5 C dxz
125 2.092610 5 C dyz 55 -1.930380 2 N dxz
153 -1.615884 6 C dyy 227 -1.623313 9 C s
Vector 358 Occ=0.000000D+00 E= 5.970642D+00
MO Center= -1.7D+00, -2.1D-01, -2.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.778907 5 C dxy 169 2.288652 7 C s
39 -2.068335 2 N s 125 2.074422 5 C dyz
54 -1.940981 2 N dxy 111 -1.855898 5 C s
110 -1.807279 5 C pz 42 -1.557365 2 N pz
106 -1.473102 5 C pz 67 -1.406724 3 O pz
Vector 359 Occ=0.000000D+00 E= 6.064006D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.664011 11 N s 223 -2.208762 9 C s
252 2.069043 10 C s 277 -2.067088 11 N s
194 1.747158 8 C s 107 -1.659656 5 C s
295 -1.542248 11 N dxx 307 -1.444738 12 O px
165 -1.283941 7 C s 300 -1.230054 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.143836D+00
MO Center= -1.3D+00, -8.6D-01, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.009858 5 C s 37 1.816691 2 N py
169 -1.794003 7 C s 8 1.713873 1 O py
43 -1.318675 2 N s 57 -1.303959 2 N dyz
27 1.288849 1 O dyy 56 -1.248695 2 N dyy
248 -1.209789 10 C s 136 1.081873 6 C s
Vector 361 Occ=0.000000D+00 E= 6.195584D+00
MO Center= 6.5D-01, 1.4D+00, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.175081 7 C s 223 4.000148 9 C s
252 -3.671286 10 C s 136 -3.274487 6 C s
212 -2.990700 8 C dyz 194 -2.784384 8 C s
209 -2.541361 8 C dxy 241 -2.453052 9 C dyz
210 -2.415700 8 C dxz 399 -2.358513 16 H s
Vector 362 Occ=0.000000D+00 E= 6.248343D+00
MO Center= 1.9D+00, -1.2D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.939278 11 N px 307 1.423697 12 O px
280 -1.376506 11 N pz 314 -1.262618 12 O s
343 1.240326 13 O s 324 -1.194127 12 O dxx
282 1.155137 11 N px 357 -1.113229 13 O dyz
338 -1.018566 13 O pz 339 0.924771 13 O s
Vector 363 Occ=0.000000D+00 E= 6.551413D+00
MO Center= -1.3D+00, -1.4D+00, -2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.858434 1 O dxx 23 -0.742142 1 O dzz
22 0.627741 1 O dyz 77 -0.474110 3 O dxy
80 0.444002 3 O dyz 24 -0.418564 1 O dxx
29 0.356311 1 O dzz 20 0.324398 1 O dxz
28 -0.309498 1 O dyz 76 0.247981 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.579587D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.934313 13 O dxy 349 0.910917 13 O dxz
321 0.681147 12 O dyy 323 -0.673048 12 O dzz
354 -0.459345 13 O dxy 355 -0.425363 13 O dxz
111 0.383941 5 C s 327 -0.333272 12 O dyy
329 0.323142 12 O dzz 169 -0.321054 7 C s
Vector 365 Occ=0.000000D+00 E= 6.629743D+00
MO Center= -2.0D+00, -2.0D-01, -2.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088021 3 O dxy 78 0.663986 3 O dxz
83 -0.642842 3 O dxy 81 -0.625766 3 O dzz
19 0.530434 1 O dxy 79 0.431338 3 O dyy
80 -0.419465 3 O dyz 84 -0.389885 3 O dxz
23 -0.379181 1 O dzz 20 0.365109 1 O dxz
Vector 366 Occ=0.000000D+00 E= 6.640731D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.216939 12 O dyz 282 0.876413 11 N px
339 0.729087 13 O s 348 -0.729840 13 O dxy
310 -0.718786 12 O s 328 -0.626474 12 O dyz
284 -0.617500 11 N pz 351 -0.574218 13 O dyz
347 0.536256 13 O dxx 354 0.535889 13 O dxy
Vector 367 Occ=0.000000D+00 E= 6.656468D+00
MO Center= -4.9D-01, -1.6D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.504288 9 C s 227 2.206414 9 C s
194 -1.831582 8 C s 20 1.599823 1 O dxz
252 -1.365182 10 C s 165 1.307289 7 C s
43 -1.246365 2 N s 169 -1.175013 7 C s
225 1.152792 9 C py 196 1.065007 8 C py
Vector 368 Occ=0.000000D+00 E= 6.679037D+00
MO Center= -1.7D+00, 2.5D-01, -2.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.876449 3 O dxx 80 0.782482 3 O dyz
81 -0.637152 3 O dzz 82 -0.568024 3 O dxx
86 -0.503095 3 O dyz 87 0.410939 3 O dzz
380 0.366088 14 O dyz 343 0.328853 13 O s
377 -0.326427 14 O dxy 314 -0.295878 12 O s
Vector 369 Occ=0.000000D+00 E= 6.689426D+00
MO Center= 5.8D-01, 1.4D+00, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -0.960565 14 O dyz 377 0.880936 14 O dxy
343 -0.678521 13 O s 376 -0.669075 14 O dxx
314 0.550771 12 O s 286 -0.533524 11 N px
386 0.510342 14 O dyz 379 0.481685 14 O dyy
383 -0.469776 14 O dxy 288 0.385827 11 N pz
Vector 370 Occ=0.000000D+00 E= 6.694800D+00
MO Center= 1.4D+00, -1.1D+00, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.324612 10 C s 226 2.813559 9 C pz
285 -2.276957 11 N s 196 1.911973 8 C py
225 1.887009 9 C py 194 -1.709728 8 C s
169 -1.686122 7 C s 227 1.519006 9 C s
255 1.463141 10 C pz 136 -1.408222 6 C s
Vector 371 Occ=0.000000D+00 E= 6.705593D+00
MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.132968 11 N s 225 2.543160 9 C py
223 -2.436843 9 C s 281 1.487626 11 N s
252 1.436496 10 C s 194 -1.224345 8 C s
224 -1.148528 9 C px 196 1.115729 8 C py
322 1.108207 12 O dyz 229 0.994764 9 C py
Vector 372 Occ=0.000000D+00 E= 6.776872D+00
MO Center= 1.7D+00, -1.2D+00, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.927018 12 O dxy 320 0.870782 12 O dxz
352 -0.668808 13 O dzz 325 -0.662553 12 O dxy
350 0.650370 13 O dyy 326 -0.639178 12 O dxz
358 0.474578 13 O dzz 356 -0.465615 13 O dyy
296 -0.450718 11 N dxy 348 0.340025 13 O dxy
Vector 373 Occ=0.000000D+00 E= 6.782927D+00
MO Center= -1.0D+00, -1.4D+00, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.151842 1 O dxy 22 -0.829169 1 O dyz
25 -0.793663 1 O dxy 28 0.568793 1 O dyz
20 0.543151 1 O dxz 21 0.543945 1 O dyy
77 -0.489601 3 O dxy 27 -0.379258 1 O dyy
26 -0.375741 1 O dxz 54 -0.354673 2 N dxy
Vector 374 Occ=0.000000D+00 E= 6.790824D+00
MO Center= 9.5D-01, 1.3D+00, 2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.197526 10 C s 226 1.915142 9 C pz
209 -1.754049 8 C dxy 241 -1.594643 9 C dyz
227 1.576376 9 C s 169 -1.443739 7 C s
225 1.447722 9 C py 194 -1.414057 8 C s
212 -1.341803 8 C dyz 255 1.324275 10 C pz
Vector 375 Occ=0.000000D+00 E= 6.830935D+00
MO Center= -1.3D+00, -6.5D-01, -2.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.150566 10 C s 39 2.061070 2 N s
223 1.729175 9 C s 43 1.258989 2 N s
110 1.090876 5 C pz 226 -1.079054 9 C pz
255 -1.063200 10 C pz 136 -1.050493 6 C s
254 -0.956138 10 C py 19 0.831175 1 O dxy
Vector 376 Occ=0.000000D+00 E= 6.845382D+00
MO Center= 1.6D+00, -1.1D+00, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.580323 10 C s 223 -1.054404 9 C s
39 -0.951303 2 N s 319 0.906737 12 O dxy
107 -0.899440 5 C s 169 -0.892510 7 C s
320 0.778688 12 O dxz 124 0.733873 5 C dyy
110 -0.708248 5 C pz 254 0.701850 10 C py
Vector 377 Occ=0.000000D+00 E= 6.883238D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.947842 12 O dxz 349 0.925891 13 O dxz
319 0.909128 12 O dxy 282 -0.727060 11 N px
325 -0.606293 12 O dxy 348 -0.608865 13 O dxy
326 0.604472 12 O dxz 339 -0.581148 13 O s
355 -0.578205 13 O dxz 310 0.572542 12 O s
Vector 378 Occ=0.000000D+00 E= 6.918166D+00
MO Center= 9.4D-01, 1.7D+00, 2.2D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 0.909002 14 O dxy 381 -0.909920 14 O dzz
378 0.747302 14 O dxz 387 0.666752 14 O dzz
383 -0.661936 14 O dxy 376 0.645741 14 O dxx
384 -0.544420 14 O dxz 382 -0.471607 14 O dxx
209 -0.465474 8 C dxy 213 0.449111 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.034197D+00
MO Center= -9.7D-01, -7.3D-01, -1.7D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.871191 2 N s 110 1.845311 5 C pz
42 1.482362 2 N pz 136 -1.471490 6 C s
109 1.348077 5 C py 126 -1.102040 5 C dzz
165 1.011875 7 C s 22 0.979112 1 O dyz
111 0.953922 5 C s 78 0.945275 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.055208D+00
MO Center= 1.2D+00, -1.1D+00, 9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.363574 5 C s 169 -2.470443 7 C s
252 1.987562 10 C s 39 -1.893180 2 N s
223 -1.864765 9 C s 255 1.316920 10 C pz
285 -1.218585 11 N s 225 1.190391 9 C py
109 -1.171065 5 C py 142 1.044575 6 C py
Vector 381 Occ=0.000000D+00 E= 7.122568D+00
MO Center= -1.8D+00, -6.6D-02, -2.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.423791 3 O s 72 -2.649142 3 O s
136 -2.637145 6 C s 43 2.480835 2 N s
109 2.395620 5 C py 89 -2.039209 4 H s
252 1.983973 10 C s 70 -1.935216 3 O py
41 -1.865602 2 N py 40 1.773219 2 N px
Vector 382 Occ=0.000000D+00 E= 7.174767D+00
MO Center= 7.1D-01, 1.6D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.224967 7 C s 212 2.007909 8 C dyz
223 1.982893 9 C s 68 -1.786600 3 O s
165 -1.725825 7 C s 227 -1.368131 9 C s
210 -1.268214 8 C dxz 241 1.199685 9 C dyz
380 -1.115147 14 O dyz 386 1.078288 14 O dyz
Vector 383 Occ=0.000000D+00 E= 7.213863D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -3.647238 13 O s 310 3.543643 12 O s
282 -2.284172 11 N px 284 1.643363 11 N pz
311 -1.502401 12 O px 351 -1.228173 13 O dyz
342 1.150582 13 O pz 283 -1.055576 11 N py
341 -1.032234 13 O py 357 0.985333 13 O dyz
Vector 384 Occ=0.000000D+00 E= 7.247026D+00
MO Center= -1.9D+00, -2.8D-01, -2.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.054050 5 C s 10 1.888458 1 O s
227 -1.553201 9 C s 169 -1.392048 7 C s
83 -1.298105 3 O dxy 86 -1.295300 3 O dyz
35 -1.210243 2 N s 80 1.200635 3 O dyz
71 1.192687 3 O pz 77 1.138604 3 O dxy
Vector 385 Occ=0.000000D+00 E= 7.261784D+00
MO Center= -1.2D+00, -7.8D-01, -2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.968347 1 O s 41 4.117254 2 N py
252 -3.775155 10 C s 109 -2.570609 5 C py
12 2.162085 1 O py 108 2.091443 5 C px
72 -1.914782 3 O s 40 -1.521525 2 N px
71 -1.496804 3 O pz 223 1.421401 9 C s
Vector 386 Occ=0.000000D+00 E= 7.279291D+00
MO Center= 8.9D-01, 1.6D+00, 2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.167403 14 O s 165 -6.057921 7 C s
223 -5.714603 9 C s 194 4.730526 8 C s
197 -4.601659 8 C pz 136 4.000972 6 C s
252 3.870097 10 C s 213 -3.113064 8 C dzz
371 -2.908548 14 O pz 190 -2.847227 8 C s
Vector 387 Occ=0.000000D+00 E= 7.292604D+00
MO Center= 1.7D+00, -1.2D+00, 1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.247524 11 N s 227 -4.018903 9 C s
310 3.262070 12 O s 339 3.197798 13 O s
230 -2.701934 9 C pz 228 -2.659672 9 C px
169 2.579850 7 C s 226 -2.004010 9 C pz
224 -1.943275 9 C px 277 -1.899548 11 N s
Vector 388 Occ=0.000000D+00 E= 8.499255D+00
MO Center= -5.2D-01, 7.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.874689 5 C s 132 4.202901 6 C s
107 4.123666 5 C s 169 -3.815190 7 C s
248 3.264818 10 C s 43 -2.954719 2 N s
161 2.940047 7 C s 103 2.923325 5 C s
223 2.455867 9 C s 165 2.429833 7 C s
Vector 389 Occ=0.000000D+00 E= 8.557187D+00
MO Center= -1.7D-01, 5.0D-01, 5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.057800 10 C s 223 3.715003 9 C s
161 -3.507339 7 C s 219 2.754520 9 C s
132 -2.714732 6 C s 285 -2.510390 11 N s
136 -2.418361 6 C s 252 2.357096 10 C s
165 -2.316061 7 C s 111 2.166744 5 C s
Vector 390 Occ=0.000000D+00 E= 8.635939D+00
MO Center= 2.5D-02, 7.2D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -4.255871 8 C s 107 3.887850 5 C s
194 -3.556797 8 C s 285 3.450445 11 N s
103 3.143047 5 C s 169 3.064174 7 C s
219 -2.992583 9 C s 223 -2.988164 9 C s
111 -2.559195 5 C s 161 -2.096605 7 C s
Vector 391 Occ=0.000000D+00 E= 8.760696D+00
MO Center= -1.6D-01, 7.1D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.364903 8 C s 107 6.060316 5 C s
190 3.578226 8 C s 103 3.255502 5 C s
165 -2.845753 7 C s 223 -2.509784 9 C s
252 -2.466194 10 C s 213 -2.181833 8 C dzz
136 -2.144009 6 C s 126 -2.027668 5 C dzz
Vector 392 Occ=0.000000D+00 E= 8.803253D+00
MO Center= -2.7D-01, 7.6D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.604522 7 C s 165 -5.398663 7 C s
136 5.329747 6 C s 227 -5.295275 9 C s
223 5.066614 9 C s 252 -4.494341 10 C s
132 2.916528 6 C s 161 -2.850606 7 C s
219 2.763670 9 C s 200 -2.599705 8 C py
Vector 393 Occ=0.000000D+00 E= 8.904901D+00
MO Center= -1.6D-01, 6.0D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.597353 10 C s 223 7.108057 9 C s
194 -6.828969 8 C s 165 6.712707 7 C s
107 6.387353 5 C s 136 -6.409110 6 C s
248 -2.427693 10 C s 132 -2.171488 6 C s
161 2.168974 7 C s 219 2.128838 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256677D+01
MO Center= 7.2D-01, -7.9D-01, 5.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.790203 11 N s 281 5.723420 11 N s
39 -3.921231 2 N s 35 -3.678821 2 N s
289 -2.703423 11 N dxx 292 -2.706905 11 N dyy
294 -2.707486 11 N dzz 298 -2.197358 11 N dyy
300 -2.168174 11 N dzz 295 -2.127795 11 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258911D+01
MO Center= -4.9D-01, -6.5D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.614371 2 N s 111 6.159353 5 C s
35 5.553968 2 N s 169 -3.848100 7 C s
277 3.765150 11 N s 281 3.748708 11 N s
47 -2.707839 2 N dxx 50 -2.696919 2 N dyy
52 -2.706818 2 N dzz 53 -2.320802 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.761037D+01
MO Center= 9.7D-01, -1.0D+00, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.011677 7 C s 335 -4.681149 13 O s
306 -4.559981 12 O s 339 -4.364931 13 O s
310 -4.251151 12 O s 43 4.207014 2 N s
227 -3.641572 9 C s 64 3.181204 3 O s
285 -3.015079 11 N s 72 -2.979606 3 O s
Vector 397 Occ=0.000000D+00 E= 1.764903D+01
MO Center= -8.6D-01, -4.2D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.828152 5 C s 43 -7.482047 2 N s
227 -7.341709 9 C s 72 5.676020 3 O s
64 -5.416713 3 O s 68 -5.276979 3 O s
142 4.588119 6 C py 172 4.123021 7 C pz
169 -4.084304 7 C s 143 3.886693 6 C pz
Vector 398 Occ=0.000000D+00 E= 1.768816D+01
MO Center= 8.3D-01, 1.7D+00, 2.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.098160 14 O s 364 7.246813 14 O s
223 -4.494818 9 C s 111 3.797058 5 C s
194 3.743413 8 C s 165 -3.532696 7 C s
376 -3.235300 14 O dxx 379 -3.229980 14 O dyy
381 -3.245578 14 O dzz 197 -2.931863 8 C pz
Vector 399 Occ=0.000000D+00 E= 1.774243D+01
MO Center= -1.4D+00, -1.2D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.124038 1 O s 10 -7.046814 1 O s
6 -6.265000 1 O s 72 -5.567067 3 O s
45 4.971821 2 N py 68 4.445066 3 O s
64 3.859114 3 O s 227 -3.402505 9 C s
169 3.248408 7 C s 43 -2.900989 2 N s
Vector 400 Occ=0.000000D+00 E= 1.777475D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.883633 12 O s 343 -5.796631 13 O s
310 -5.679581 12 O s 339 5.555253 13 O s
306 -5.345624 12 O s 335 5.223409 13 O s
286 -3.086017 11 N px 318 2.385667 12 O dxx
321 2.377460 12 O dyy 323 2.378061 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.467139D+01
MO Center= -2.9D-01, 1.1D+00, 2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.327285 5 C s 169 -6.271345 7 C s
165 4.341736 7 C s 223 4.175683 9 C s
161 3.629949 7 C s 132 3.300404 6 C s
107 3.261353 5 C s 285 -2.904690 11 N s
157 -2.698528 7 C s 190 2.655164 8 C s
Vector 402 Occ=0.000000D+00 E= 3.557939D+01
MO Center= -1.1D-01, 8.9D-01, 3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.116716 7 C s 194 -5.636155 8 C s
169 -5.302501 7 C s 252 4.361305 10 C s
136 -3.938655 6 C s 227 3.462101 9 C s
190 -2.901194 8 C s 182 -2.525236 7 C dyy
186 2.533537 8 C s 248 2.481966 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564018D+01
MO Center= -4.0D-01, 6.7D-01, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.677165 7 C s 136 4.120593 6 C s
132 3.893995 6 C s 285 3.896868 11 N s
107 -3.861473 5 C s 248 -3.540445 10 C s
223 -3.224556 9 C s 111 -2.930527 5 C s
128 -2.798242 6 C s 227 -2.809706 9 C s
Vector 404 Occ=0.000000D+00 E= 3.569201D+01
MO Center= -9.7D-02, 1.0D+00, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -6.878904 9 C s 194 6.281103 8 C s
227 3.961570 9 C s 136 -3.797741 6 C s
161 3.124934 7 C s 132 -2.816286 6 C s
248 -2.820575 10 C s 190 2.798320 8 C s
186 -2.596332 8 C s 111 -2.546043 5 C s
Vector 405 Occ=0.000000D+00 E= 3.597534D+01
MO Center= -5.6D-01, 1.7D-01, -6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.160172 5 C s 103 5.084786 5 C s
99 -4.201207 5 C s 43 -3.315132 2 N s
124 -3.166358 5 C dyy 126 -3.167633 5 C dzz
121 -2.944747 5 C dxx 252 -2.663634 10 C s
115 -2.627656 5 C dxx 120 -2.585351 5 C dzz
Vector 406 Occ=0.000000D+00 E= 3.636877D+01
MO Center= 1.9D-01, 1.9D-01, 3.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.950173 9 C s 252 -5.994610 10 C s
194 -5.034753 8 C s 219 3.893458 9 C s
248 -3.750651 10 C s 169 3.127103 7 C s
215 -2.996163 9 C s 132 -2.780936 6 C s
244 2.616482 10 C s 165 2.588314 7 C s
Vector 407 Occ=0.000000D+00 E= 5.050347D+01
MO Center= -5.0D-01, -6.5D-01, -1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.149023 2 N s 111 4.529195 5 C s
35 4.427080 2 N s 281 -4.016869 11 N s
31 -3.782273 2 N s 277 -3.070716 11 N s
169 -2.819794 7 C s 53 -2.434042 2 N dxx
56 -2.425813 2 N dyy 273 2.429574 11 N s
Vector 408 Occ=0.000000D+00 E= 5.079088D+01
MO Center= 7.4D-01, -7.9D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.705529 11 N s 111 5.443308 5 C s
39 5.266986 2 N s 277 4.775735 11 N s
169 -3.976046 7 C s 273 -3.800996 11 N s
35 2.813982 2 N s 31 -2.444593 2 N s
298 -2.310610 11 N dyy 300 -2.265473 11 N dzz
Vector 409 Occ=0.000000D+00 E= 6.703985D+01
MO Center= 1.7D+00, -9.3D-01, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.765325 9 C s 339 4.777630 13 O s
310 4.548456 12 O s 169 -3.601332 7 C s
335 3.486598 13 O s 200 3.441424 8 C py
306 3.355186 12 O s 343 -3.344131 13 O s
314 -3.156214 12 O s 285 3.012325 11 N s
Vector 410 Occ=0.000000D+00 E= 6.716294D+01
MO Center= 1.0D+00, 1.5D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.958329 14 O s 223 -5.235111 9 C s
364 4.797067 14 O s 360 -4.130478 14 O s
285 3.776708 11 N s 165 -3.562898 7 C s
194 3.541187 8 C s 136 2.892527 6 C s
197 -2.900061 8 C pz 252 2.786420 10 C s
Vector 411 Occ=0.000000D+00 E= 6.750694D+01
MO Center= -1.1D+00, -1.6D+00, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.822779 5 C s 43 -9.595798 2 N s
14 8.879121 1 O s 10 -7.810769 1 O s
227 -7.800907 9 C s 142 5.123683 6 C py
6 -4.940913 1 O s 2 4.228823 1 O s
172 3.922029 7 C pz 143 3.575602 6 C pz
Vector 412 Occ=0.000000D+00 E= 6.754113D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.601370 12 O s 343 -6.470808 13 O s
310 -5.879469 12 O s 339 5.712086 13 O s
306 -3.719550 12 O s 335 3.609126 13 O s
286 -3.494248 11 N px 302 3.166579 12 O s
331 -3.072342 13 O s 288 2.525357 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.771839D+01
MO Center= -2.1D+00, 1.1D-01, -2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.732058 3 O s 111 9.681161 5 C s
68 -7.818338 3 O s 169 -7.355702 7 C s
64 -4.985907 3 O s 45 -4.772826 2 N py
43 -4.639532 2 N s 60 4.264202 3 O s
14 -4.173170 1 O s 44 3.303367 2 N px
center of mass
--------------
x = 0.06792951 y = -0.04302877 z = 0.06607274
moments of inertia (a.u.)
------------------
3151.560587659719 222.186530031432 -1429.154540921909
222.186530031432 3442.086335543811 -188.634663100799
-1429.154540921909 -188.634663100799 2322.299301761531
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -2.082432 -1.916297 -1.916297 1.750162
1 0 1 0 0.395793 0.770761 0.770761 -1.145728
1 0 0 1 -2.552611 -2.110817 -2.110817 1.669022
2 2 0 0 -54.562927 -363.567482 -363.567482 672.572037
2 1 1 0 -1.630605 59.953805 59.953805 -121.538214
2 1 0 1 1.854115 -366.268987 -366.268987 734.392089
2 0 2 0 -56.457361 -296.726735 -296.726735 536.996109
2 0 1 1 -1.950266 -49.235723 -49.235723 96.521179
2 0 0 2 -55.333592 -575.303860 -575.303860 1095.274128
Line search:
step= 1.00 grad=-8.3D-02 hess= 4.5D-02 energy= -715.937983 mode=accept
new step= 1.00 predicted energy= -715.937983
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.12765844 -1.73690212 -2.47776165
2 N 7.0000 -1.37228491 -0.53738173 -2.12511119
3 O 8.0000 -2.24644639 0.24550959 -2.82831870
4 H 1.0000 -2.57708644 -0.31352413 -3.57192625
5 C 6.0000 -0.79599113 0.07839718 -1.02329098
6 C 6.0000 -1.11644230 1.42488862 -0.70166364
7 C 6.0000 -0.53195765 1.99636022 0.39840412
8 C 6.0000 0.39907301 1.27844879 1.24429409
9 C 6.0000 0.67166534 -0.08697431 0.84100165
10 C 6.0000 0.10311190 -0.68636421 -0.25183819
11 N 7.0000 1.60594749 -0.90184663 1.63364266
12 O 8.0000 2.79079341 -0.86535487 1.30823220
13 O 8.0000 1.11789114 -1.63137084 2.49517016
14 O 8.0000 0.93047613 1.79213523 2.25163205
15 H 1.0000 -1.81053878 2.01202496 -1.30039933
16 H 1.0000 -0.76414210 3.02664805 0.66485328
17 H 1.0000 0.34507358 -1.71751718 -0.50211399
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 771.1439971694
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.7501621719 -1.1457282625 1.6690223489
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.47593E-07
Largest S eigenvalue : 7.80784E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.48D-07 2.04D-06 2.21D-06 7.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 1601.2
Time prior to 1st pass: 1601.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9379833528 -1.49D+03 2.02D-06 1.51D-07 1637.9
d= 0,ls=0.0,diis 2 -715.9379832110 1.42D-07 2.04D-06 1.42D-06 1674.6
Total DFT energy = -715.937983211036
One electron energy = -2507.715131957587
Coulomb energy = 1110.449915355881
Exchange-Corr. energy = -89.816763778730
Nuclear repulsion energy = 771.143997169400
Numeric. integr. density = 94.000003053777
Total iterative time = 73.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.888952D+01
MO Center= -2.2D+00, 2.5D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553297 3 O s 60 0.461725 3 O s
111 -0.076029 5 C s 72 -0.064163 3 O s
169 0.052967 7 C s 68 0.049345 3 O s
43 0.046364 2 N s 45 0.025261 2 N py
Vector 2 Occ=2.000000D+00 E=-1.882870D+01
MO Center= -1.1D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553271 1 O s 2 0.461852 1 O s
14 -0.063973 1 O s 43 0.054250 2 N s
111 -0.051580 5 C s 10 0.051139 1 O s
227 0.041340 9 C s 45 -0.029320 2 N py
142 -0.028333 6 C py
Vector 3 Occ=2.000000D+00 E=-1.880549D+01
MO Center= 2.8D+00, -8.7D-01, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553239 12 O s 302 0.461892 12 O s
314 -0.048516 12 O s 310 0.047727 12 O s
227 0.039466 9 C s
Vector 4 Occ=2.000000D+00 E=-1.880530D+01
MO Center= 1.1D+00, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553239 13 O s 331 0.461897 13 O s
343 -0.048043 13 O s 339 0.047608 13 O s
227 0.038109 9 C s
Vector 5 Occ=2.000000D+00 E=-1.875088D+01
MO Center= 9.3D-01, 1.8D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461913 14 O s
368 0.052974 14 O s 223 -0.035470 9 C s
165 -0.027631 7 C s 194 0.026409 8 C s
Vector 6 Occ=2.000000D+00 E=-1.423793D+01
MO Center= -1.4D+00, -5.4D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559865 2 N s 31 0.455954 2 N s
39 0.059897 2 N s 111 0.053019 5 C s
169 -0.036058 7 C s 35 0.025216 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422706D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559852 11 N s 273 0.455903 11 N s
281 0.053601 11 N s 277 0.028190 11 N s
Vector 8 Occ=2.000000D+00 E=-9.995326D+00
MO Center= -8.0D-01, 7.8D-02, -1.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565871 5 C s 99 0.450391 5 C s
107 0.074658 5 C s 103 0.033804 5 C s
43 -0.029452 2 N s 126 -0.026775 5 C dzz
Vector 9 Occ=2.000000D+00 E=-9.989646D+00
MO Center= 4.0D-01, 1.3D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565821 8 C s 186 0.450700 8 C s
194 0.062073 8 C s 190 0.037702 8 C s
Vector 10 Occ=2.000000D+00 E=-9.976295D+00
MO Center= 6.7D-01, -8.7D-02, 8.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565774 9 C s 215 0.450411 9 C s
223 0.077751 9 C s 111 0.035093 5 C s
219 0.034732 9 C s 237 -0.025981 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.953271D+00
MO Center= 1.0D-01, -6.9D-01, -2.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565767 10 C s 244 0.450435 10 C s
169 -0.075929 7 C s 111 0.064440 5 C s
248 0.046954 10 C s 252 0.032780 10 C s
165 0.030297 7 C s
Vector 12 Occ=2.000000D+00 E=-9.947957D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565723 6 C s 128 0.450567 6 C s
132 0.046185 6 C s 227 -0.039370 9 C s
136 0.035267 6 C s 111 0.028997 5 C s
223 0.025642 9 C s
Vector 13 Occ=2.000000D+00 E=-9.931425D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565688 7 C s 157 0.450688 7 C s
165 0.053625 7 C s 161 0.039142 7 C s
169 -0.031242 7 C s 111 0.030156 5 C s
252 0.025733 10 C s
Vector 14 Occ=2.000000D+00 E=-1.152535D+00
MO Center= -1.2D+00, -5.9D-01, -1.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343750 2 N s 64 0.302749 3 O s
6 0.220339 1 O s 68 0.174565 3 O s
277 0.140833 11 N s 10 0.123620 1 O s
31 -0.116881 2 N s 60 -0.101601 3 O s
111 0.101005 5 C s 39 0.096831 2 N s
Vector 15 Occ=2.000000D+00 E=-1.152288D+00
MO Center= 1.3D+00, -1.0D+00, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.370347 11 N s 306 0.247378 12 O s
335 0.246483 13 O s 281 0.143344 11 N s
310 0.138726 12 O s 339 0.137919 13 O s
273 -0.130391 11 N s 35 -0.126544 2 N s
285 0.119219 11 N s 64 -0.115018 3 O s
Vector 16 Occ=2.000000D+00 E=-1.016981D+00
MO Center= -1.6D+00, -6.8D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.385290 3 O s 6 -0.348854 1 O s
68 0.264456 3 O s 10 -0.248428 1 O s
37 0.140457 2 N py 60 -0.127770 3 O s
2 0.118628 1 O s 35 -0.110320 2 N s
33 0.094865 2 N py 59 -0.083580 3 O s
Vector 17 Occ=2.000000D+00 E=-9.893055D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359217 12 O s 335 -0.360022 13 O s
310 0.225362 12 O s 339 -0.226117 13 O s
278 0.163142 11 N px 302 -0.120131 12 O s
331 0.120423 13 O s 280 -0.115771 11 N pz
274 0.114730 11 N px 307 -0.089839 12 O px
Vector 18 Occ=2.000000D+00 E=-9.560345D-01
MO Center= 7.4D-01, 1.6D+00, 1.9D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.459538 14 O s 368 0.331245 14 O s
190 0.224377 8 C s 360 -0.157214 14 O s
194 0.139499 8 C s 359 -0.103186 14 O s
186 -0.099473 8 C s 367 -0.090167 14 O pz
219 0.087492 9 C s 252 0.081698 10 C s
Vector 19 Occ=2.000000D+00 E=-8.586652D-01
MO Center= -7.7D-01, 1.2D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.315579 5 C s 248 0.183581 10 C s
6 -0.169589 1 O s 132 0.169655 6 C s
35 0.155883 2 N s 10 -0.129993 1 O s
219 0.127677 9 C s 99 -0.114517 5 C s
64 -0.100637 3 O s 38 0.096443 2 N pz
Vector 20 Occ=2.000000D+00 E=-7.980809D-01
MO Center= -8.2D-02, -1.6D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.289407 9 C s 35 -0.197207 2 N s
248 0.168720 10 C s 6 0.141605 1 O s
285 -0.130449 11 N s 39 -0.119921 2 N s
364 -0.115957 14 O s 10 0.111652 1 O s
223 0.109091 9 C s 215 -0.105298 9 C s
Vector 21 Occ=2.000000D+00 E=-7.538645D-01
MO Center= -3.0D-01, 8.0D-01, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.282959 7 C s 132 0.274304 6 C s
219 -0.161330 9 C s 285 0.124794 11 N s
35 -0.120927 2 N s 165 0.111595 7 C s
157 -0.103284 7 C s 128 -0.100680 6 C s
277 -0.098827 11 N s 111 -0.093852 5 C s
Vector 22 Occ=2.000000D+00 E=-6.981293D-01
MO Center= -2.7D-01, -1.3D-01, -4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.272351 10 C s 111 -0.230366 5 C s
35 -0.167540 2 N s 103 0.164845 5 C s
277 -0.141745 11 N s 285 0.140795 11 N s
169 0.135614 7 C s 161 -0.124771 7 C s
252 0.111718 10 C s 67 -0.106038 3 O pz
Vector 23 Occ=2.000000D+00 E=-6.481113D-01
MO Center= -1.5D-01, 4.9D-01, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.235073 6 C s 190 -0.222513 8 C s
277 0.180419 11 N s 35 -0.127995 2 N s
169 0.126059 7 C s 103 0.118076 5 C s
306 -0.118187 12 O s 335 -0.118228 13 O s
364 0.117601 14 O s 281 0.108406 11 N s
Vector 24 Occ=2.000000D+00 E=-6.096537D-01
MO Center= -9.6D-01, 3.5D-02, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.276335 5 C s 169 -0.222914 7 C s
38 -0.171387 2 N pz 190 -0.161784 8 C s
67 0.154818 3 O pz 248 0.155210 10 C s
36 -0.147256 2 N px 65 0.137111 3 O px
132 0.126518 6 C s 34 -0.114741 2 N pz
Vector 25 Occ=2.000000D+00 E=-5.902706D-01
MO Center= -4.7D-02, 6.4D-01, 2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.243306 7 C s 248 0.154236 10 C s
169 -0.150973 7 C s 221 -0.131079 9 C py
190 -0.129866 8 C s 192 0.130215 8 C py
219 -0.121087 9 C s 103 -0.110129 5 C s
399 0.106001 16 H s 105 -0.099606 5 C py
Vector 26 Occ=2.000000D+00 E=-5.376966D-01
MO Center= -8.1D-03, -6.4D-01, -3.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.326042 5 C s 227 -0.228399 9 C s
277 0.199745 11 N s 306 -0.166972 12 O s
10 -0.166112 1 O s 335 -0.165927 13 O s
310 -0.161622 12 O s 339 -0.160257 13 O s
6 -0.151074 1 O s 142 0.126108 6 C py
Vector 27 Occ=2.000000D+00 E=-5.351640D-01
MO Center= -4.1D-01, -7.2D-01, -9.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.261651 1 O s 6 0.237317 1 O s
8 -0.169347 1 O py 35 -0.169854 2 N s
111 -0.168623 5 C s 277 0.157857 11 N s
306 -0.140252 12 O s 335 -0.140556 13 O s
310 -0.135618 12 O s 339 -0.136133 13 O s
Vector 28 Occ=2.000000D+00 E=-5.079541D-01
MO Center= -1.4D+00, -4.8D-01, -2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.247259 2 N px 38 -0.185454 2 N pz
40 0.163508 2 N px 32 0.160487 2 N px
65 0.139892 3 O px 42 -0.122846 2 N pz
34 -0.120320 2 N pz 7 0.118330 1 O px
67 -0.114715 3 O pz 69 0.110397 3 O px
Vector 29 Occ=2.000000D+00 E=-5.049757D-01
MO Center= 7.1D-01, -3.6D-01, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.207268 11 N py 280 0.160014 11 N pz
275 0.135857 11 N py 283 0.123389 11 N py
276 0.104911 11 N pz 308 0.103925 12 O py
338 0.102351 13 O pz 284 0.101497 11 N pz
134 0.097105 6 C py 251 -0.093278 10 C pz
Vector 30 Occ=2.000000D+00 E=-4.956191D-01
MO Center= 3.5D-01, -5.6D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.303087 7 C s 227 -0.283639 9 C s
285 0.197017 11 N s 230 -0.158943 9 C pz
200 -0.151568 8 C py 103 -0.146358 5 C s
279 -0.128756 11 N py 278 0.126289 11 N px
228 -0.124494 9 C px 339 -0.123668 13 O s
Vector 31 Occ=2.000000D+00 E=-4.770687D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.251277 12 O s 339 -0.250377 13 O s
307 0.222662 12 O px 306 0.218038 12 O s
335 -0.217239 13 O s 278 -0.194056 11 N px
338 -0.159434 13 O pz 303 0.155512 12 O px
337 0.153277 13 O py 280 0.142397 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.512444D-01
MO Center= -2.5D-01, 4.2D-01, -9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.217947 7 C s 190 -0.188542 8 C s
250 0.172221 10 C py 409 -0.157404 17 H s
364 0.156306 14 O s 368 0.153108 14 O s
111 -0.151702 5 C s 135 0.126583 6 C pz
246 0.121552 10 C py 408 -0.117715 17 H s
Vector 33 Occ=2.000000D+00 E=-4.502095D-01
MO Center= 5.7D-01, -9.8D-02, 7.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.201878 9 C s 251 0.149673 10 C pz
280 0.134974 11 N pz 279 0.127747 11 N py
222 -0.122552 9 C pz 225 -0.118223 9 C py
169 -0.111477 7 C s 221 -0.107446 9 C py
247 0.107796 10 C pz 192 0.101822 8 C py
Vector 34 Occ=2.000000D+00 E=-4.440308D-01
MO Center= -1.6D+00, -1.7D-01, -2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.251709 3 O py 68 0.239566 3 O s
169 0.220661 7 C s 70 0.193448 3 O py
62 0.175322 3 O py 8 0.173560 1 O py
64 0.171494 3 O s 37 -0.166139 2 N py
111 -0.162648 5 C s 10 -0.145729 1 O s
Vector 35 Occ=2.000000D+00 E=-4.277307D-01
MO Center= -4.1D-01, 1.0D+00, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.192658 7 C py 399 0.150263 16 H s
250 0.148858 10 C py 159 0.135532 7 C py
135 -0.127564 6 C pz 409 -0.121205 17 H s
389 0.115636 15 H s 133 -0.111244 6 C px
398 0.107276 16 H s 246 0.102361 10 C py
Vector 36 Occ=2.000000D+00 E=-3.999269D-01
MO Center= 1.4D-01, 8.3D-01, 6.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.162812 8 C px 365 0.125140 14 O px
193 -0.122918 8 C pz 220 0.115667 9 C px
187 0.103826 8 C px 369 0.102322 14 O px
162 0.098004 7 C px 249 0.092748 10 C px
195 0.089885 8 C px 367 -0.090181 14 O pz
Vector 37 Occ=2.000000D+00 E=-3.805734D-01
MO Center= -1.6D-01, 1.5D+00, 6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.163914 7 C s 193 0.158847 8 C pz
368 -0.158432 14 O s 227 -0.156071 9 C s
367 -0.155250 14 O pz 366 -0.144893 14 O py
389 -0.137480 15 H s 364 -0.135098 14 O s
191 0.125628 8 C px 200 -0.115451 8 C py
Vector 38 Occ=2.000000D+00 E=-3.723448D-01
MO Center= 1.7D-01, 1.3D+00, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.200375 7 C s 367 0.192483 14 O pz
368 0.176172 14 O s 227 -0.149308 9 C s
192 -0.142483 8 C py 363 0.136737 14 O pz
163 0.129084 7 C py 371 0.126966 14 O pz
364 0.125313 14 O s 365 0.123391 14 O px
Vector 39 Occ=2.000000D+00 E=-3.532283D-01
MO Center= -1.5D+00, 1.5D-02, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.265847 3 O px 69 0.237177 3 O px
67 -0.204320 3 O pz 71 -0.182233 3 O pz
61 0.181304 3 O px 63 -0.139358 3 O pz
7 -0.135048 1 O px 66 0.114403 3 O py
11 -0.112742 1 O px 9 0.102693 1 O pz
Vector 40 Occ=2.000000D+00 E=-3.345044D-01
MO Center= -3.7D-01, 2.1D-01, -3.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.164900 1 O px 365 0.154117 14 O px
11 0.142653 1 O px 104 -0.131044 5 C px
9 -0.128252 1 O pz 369 0.128581 14 O px
367 -0.113841 14 O pz 3 0.112993 1 O px
13 -0.110966 1 O pz 361 0.104949 14 O px
Vector 41 Occ=2.000000D+00 E=-3.048402D-01
MO Center= -1.2D+00, -1.4D+00, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.316583 1 O pz 13 0.284055 1 O pz
7 0.257793 1 O px 11 0.237764 1 O px
5 0.219257 1 O pz 169 -0.213120 7 C s
3 0.179548 1 O px 66 -0.144493 3 O py
70 -0.134311 3 O py 43 -0.128583 2 N s
Vector 42 Occ=2.000000D+00 E=-3.027174D-01
MO Center= 7.3D-01, -2.3D-01, 8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.208239 12 O pz 313 0.177446 12 O pz
336 -0.157770 13 O px 305 0.144094 12 O pz
340 -0.132073 13 O px 220 -0.126973 9 C px
133 0.123052 6 C px 332 -0.110191 13 O px
337 -0.110177 13 O py 162 0.101666 7 C px
Vector 43 Occ=2.000000D+00 E=-2.944805D-01
MO Center= 1.5D+00, -8.2D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.260935 12 O py 312 0.226217 12 O py
337 -0.202821 13 O py 338 -0.198772 13 O pz
341 -0.180539 13 O py 304 0.178710 12 O py
342 -0.166603 13 O pz 333 -0.137469 13 O py
334 -0.137049 13 O pz 309 0.114811 12 O pz
Vector 44 Occ=2.000000D+00 E=-2.778040D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.207176 13 O px 340 0.196576 13 O px
227 0.184599 9 C s 308 -0.182947 12 O py
111 -0.179388 5 C s 309 0.167512 12 O pz
312 -0.165856 12 O py 313 0.158189 12 O pz
337 -0.157120 13 O py 307 0.149544 12 O px
Vector 45 Occ=2.000000D+00 E=-2.591038D-01
MO Center= 8.5D-01, -2.8D-01, 9.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.239697 13 O px 340 0.210557 13 O px
309 -0.183556 12 O pz 332 0.165185 13 O px
308 0.162919 12 O py 313 -0.161956 12 O pz
312 0.147589 12 O py 305 -0.126485 12 O pz
162 0.118338 7 C px 304 0.111464 12 O py
Vector 46 Occ=2.000000D+00 E=-2.336341D-01
MO Center= -1.1D-02, -4.8D-02, -4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.154398 1 O px 11 0.149182 1 O px
365 -0.146923 14 O px 336 -0.130925 13 O px
369 -0.129723 14 O px 220 0.120142 9 C px
9 -0.116860 1 O pz 104 -0.116967 5 C px
340 -0.117264 13 O px 13 -0.113010 1 O pz
Vector 47 Occ=2.000000D+00 E=-2.282552D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.438918 7 C s 366 -0.339457 14 O py
370 -0.313007 14 O py 227 -0.308101 9 C s
362 -0.236106 14 O py 365 0.200519 14 O px
200 -0.190655 8 C py 369 0.187247 14 O px
285 0.177525 11 N s 196 0.160133 8 C py
Vector 48 Occ=0.000000D+00 E=-1.698793D-01
MO Center= -5.9D-01, -5.1D-04, -7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.226203 2 N px 36 0.219589 2 N px
42 -0.172497 2 N pz 11 -0.168219 1 O px
38 -0.168253 2 N pz 7 -0.160262 1 O px
32 0.145291 2 N px 365 -0.140357 14 O px
369 -0.132557 14 O px 13 0.129012 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.264311D-01
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.287840 11 N py 279 0.267751 11 N py
284 0.258192 11 N pz 280 0.242306 11 N pz
312 -0.207150 12 O py 341 -0.205929 13 O py
337 -0.194756 13 O py 342 -0.193610 13 O pz
308 -0.192387 12 O py 313 -0.190441 12 O pz
Vector 50 Occ=0.000000D+00 E=-8.796138D-02
MO Center= -1.9D-01, 6.6D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.235007 7 C px 224 0.233603 9 C px
137 0.219340 6 C px 253 -0.219489 10 C px
170 -0.207148 7 C px 141 0.195020 6 C px
257 -0.190400 10 C px 220 0.186781 9 C px
162 -0.177211 7 C px 168 0.175617 7 C pz
Vector 51 Occ=0.000000D+00 E=-6.004269D-02
MO Center= -2.5D+00, -1.6D-01, -3.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.213953 5 C s 91 -0.768345 4 H s
391 -0.597965 15 H s 90 -0.553717 4 H s
140 0.478230 6 C s 142 0.465540 6 C py
68 0.413589 3 O s 172 0.404883 7 C pz
227 -0.397732 9 C s 169 -0.394762 7 C s
Vector 52 Occ=0.000000D+00 E=-4.969810D-02
MO Center= -2.4D-01, 6.3D-01, 2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.453352 5 C px 114 -0.338731 5 C pz
108 0.311581 5 C px 257 -0.306263 10 C px
195 0.274337 8 C px 141 -0.268424 6 C px
110 -0.234157 5 C pz 259 0.219522 10 C pz
143 0.213590 6 C pz 104 0.207265 5 C px
Vector 53 Occ=0.000000D+00 E=-2.297016D-02
MO Center= -1.8D+00, 9.3D-01, -1.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.665542 5 C s 391 -2.026706 15 H s
142 1.925092 6 C py 169 -1.885640 7 C s
140 1.659037 6 C s 172 1.657244 7 C pz
227 -1.407951 9 C s 113 1.186095 5 C py
401 -1.069951 16 H s 411 -0.937611 17 H s
Vector 54 Occ=0.000000D+00 E=-6.791547D-03
MO Center= -1.1D+00, 9.6D-01, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.214189 2 N s 285 2.595098 11 N s
401 -2.024319 16 H s 171 1.638566 7 C py
227 -1.501983 9 C s 114 1.469570 5 C pz
229 1.201130 9 C py 391 -1.133416 15 H s
113 1.105183 5 C py 172 1.015581 7 C pz
Vector 55 Occ=0.000000D+00 E=-3.923423D-03
MO Center= -3.7D-01, -6.4D-01, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.560013 7 C s 258 3.504342 10 C py
411 3.390358 17 H s 43 -2.806282 2 N s
229 -2.612462 9 C py 111 -1.826846 5 C s
114 -1.787493 5 C pz 285 -1.715769 11 N s
391 -1.686599 15 H s 113 -1.580659 5 C py
Vector 56 Occ=0.000000D+00 E= 1.177063D-02
MO Center= -5.9D-01, -1.2D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.060514 9 C s 285 -2.914460 11 N s
142 -2.793085 6 C py 111 -2.308556 5 C s
411 -2.252855 17 H s 43 -2.150341 2 N s
391 2.100235 15 H s 198 1.928420 8 C s
401 -1.850904 16 H s 200 1.758893 8 C py
Vector 57 Occ=0.000000D+00 E= 2.350674D-02
MO Center= -8.0D-01, 2.1D+00, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 -4.165858 16 H s 171 3.904447 7 C py
391 3.643587 15 H s 169 -3.221095 7 C s
111 3.088957 5 C s 229 2.493543 9 C py
43 -2.230243 2 N s 72 1.854237 3 O s
141 1.773223 6 C px 143 1.645396 6 C pz
Vector 58 Occ=0.000000D+00 E= 3.062948D-02
MO Center= -9.0D-01, 5.7D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.847822 9 C px 257 -0.724074 10 C px
141 -0.678202 6 C px 199 -0.578898 8 C px
230 -0.553685 9 C pz 143 0.547590 6 C pz
343 -0.543007 13 O s 314 0.530628 12 O s
286 -0.492319 11 N px 259 0.477277 10 C pz
Vector 59 Occ=0.000000D+00 E= 3.496267D-02
MO Center= -2.2D-01, -7.0D-02, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.203223 5 C s 227 -5.910291 9 C s
391 -3.646319 15 H s 142 3.509332 6 C py
200 -2.904840 8 C py 230 -2.805727 9 C pz
228 -2.681052 9 C px 285 2.499212 11 N s
172 2.207870 7 C pz 114 -2.165956 5 C pz
Vector 60 Occ=0.000000D+00 E= 5.366125D-02
MO Center= -2.0D-01, 1.2D+00, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.160296 5 C s 172 0.997912 7 C pz
170 -0.799905 7 C px 257 0.796968 10 C px
142 0.561548 6 C py 169 -0.538809 7 C s
141 0.502833 6 C px 112 -0.394716 5 C px
259 -0.371856 10 C pz 171 -0.363055 7 C py
Vector 61 Occ=0.000000D+00 E= 5.456055D-02
MO Center= -9.7D-01, -1.7D-01, -1.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.042584 5 C s 169 -6.419678 7 C s
142 4.259782 6 C py 43 -3.403401 2 N s
143 3.379098 6 C pz 140 2.971071 6 C s
411 -2.788837 17 H s 172 2.724951 7 C pz
227 -2.595387 9 C s 258 -2.260789 10 C py
Vector 62 Occ=0.000000D+00 E= 6.785705D-02
MO Center= -7.1D-02, 1.0D-01, -6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.322052 13 O s 141 -0.948143 6 C px
314 -0.838349 12 O s 257 0.727735 10 C px
201 -0.644100 8 C pz 143 0.634839 6 C pz
111 -0.614342 5 C s 286 0.616313 11 N px
259 -0.591391 10 C pz 285 -0.514410 11 N s
Vector 63 Occ=0.000000D+00 E= 6.968249D-02
MO Center= 4.7D-01, -3.3D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.345685 5 C s 285 3.281134 11 N s
411 -2.694413 17 H s 43 -2.401344 2 N s
45 -2.172272 2 N py 140 2.061098 6 C s
314 -1.952735 12 O s 401 -1.843202 16 H s
72 1.775883 3 O s 14 -1.711262 1 O s
Vector 64 Occ=0.000000D+00 E= 7.252929D-02
MO Center= -1.7D+00, 1.0D+00, -1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.582514 5 C s 43 7.830341 2 N s
142 5.291110 6 C py 172 4.501575 7 C pz
72 -4.066980 3 O s 169 -4.086160 7 C s
114 3.900841 5 C pz 140 3.626830 6 C s
227 -3.394952 9 C s 401 -3.172083 16 H s
Vector 65 Occ=0.000000D+00 E= 8.056346D-02
MO Center= -6.0D-01, 5.4D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.019784 5 C s 112 -2.312494 5 C px
169 -2.080815 7 C s 114 1.790851 5 C pz
142 1.636587 6 C py 257 1.311593 10 C px
141 1.252431 6 C px 172 1.038400 7 C pz
201 -0.982495 8 C pz 44 0.858853 2 N px
Vector 66 Occ=0.000000D+00 E= 8.147366D-02
MO Center= -1.2D+00, 6.8D-01, -1.0D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.444816 5 C s 169 -9.489833 7 C s
142 4.920799 6 C py 143 3.577910 6 C pz
140 3.381521 6 C s 172 3.025670 7 C pz
285 -2.933222 11 N s 72 2.715126 3 O s
230 2.669481 9 C pz 43 -2.618936 2 N s
Vector 67 Occ=0.000000D+00 E= 8.425829D-02
MO Center= -6.7D-02, 4.8D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.770833 5 C s 229 5.541128 9 C py
258 -5.230049 10 C py 113 4.990813 5 C py
169 -4.860858 7 C s 171 4.392511 7 C py
401 -3.903951 16 H s 228 -3.833699 9 C px
257 3.177333 10 C px 72 2.862094 3 O s
Vector 68 Occ=0.000000D+00 E= 9.093462D-02
MO Center= -6.3D-01, 1.2D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.405943 5 C s 391 -3.886349 15 H s
172 3.688876 7 C pz 171 2.555465 7 C py
140 2.337891 6 C s 169 -2.197357 7 C s
141 -2.144515 6 C px 43 -2.054948 2 N s
113 2.007748 5 C py 143 -1.900706 6 C pz
Vector 69 Occ=0.000000D+00 E= 1.017813D-01
MO Center= 1.1D-01, -1.1D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.533931 5 C s 169 -20.771416 7 C s
258 -9.445954 10 C py 143 9.364530 6 C pz
411 -8.665510 17 H s 142 8.306709 6 C py
227 -6.218593 9 C s 257 6.221773 10 C px
172 6.057113 7 C pz 229 5.374635 9 C py
Vector 70 Occ=0.000000D+00 E= 1.064108D-01
MO Center= -5.5D-01, 5.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.161796 9 C s 111 -17.070136 5 C s
285 -10.334149 11 N s 200 9.912283 8 C py
142 -9.045915 6 C py 230 8.897605 9 C pz
199 -7.697724 8 C px 228 7.397620 9 C px
172 -6.976950 7 C pz 259 -6.430955 10 C pz
Vector 71 Occ=0.000000D+00 E= 1.087322D-01
MO Center= 1.5D-01, 1.5D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.770561 5 C px 111 2.536686 5 C s
343 -2.484116 13 O s 314 2.430855 12 O s
114 -2.414377 5 C pz 259 2.356629 10 C pz
257 -2.227153 10 C px 286 -2.155061 11 N px
143 1.791161 6 C pz 230 -1.680352 9 C pz
Vector 72 Occ=0.000000D+00 E= 1.104733D-01
MO Center= -2.1D-01, 4.8D-02, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.021150 7 C s 258 4.895881 10 C py
43 -3.868734 2 N s 411 3.786671 17 H s
14 3.292718 1 O s 111 -3.111923 5 C s
113 -3.057707 5 C py 401 -2.740177 16 H s
45 2.614336 2 N py 257 -2.538074 10 C px
Vector 73 Occ=0.000000D+00 E= 1.146116D-01
MO Center= 4.7D-01, 7.1D-02, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.521955 12 O s 343 -3.523668 13 O s
286 -2.423717 11 N px 141 -1.879403 6 C px
170 1.828746 7 C px 288 1.784713 11 N pz
172 -1.394908 7 C pz 143 1.269819 6 C pz
287 -1.203553 11 N py 315 -1.095374 12 O px
Vector 74 Occ=0.000000D+00 E= 1.219515D-01
MO Center= -5.1D-01, 1.7D+00, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 11.300783 7 C py 142 -9.325245 6 C py
401 -9.067144 16 H s 111 -7.997708 5 C s
229 6.728245 9 C py 169 6.348748 7 C s
43 6.188826 2 N s 285 6.000105 11 N s
170 -5.702935 7 C px 258 -5.507738 10 C py
Vector 75 Occ=0.000000D+00 E= 1.247105D-01
MO Center= -1.0D-01, 5.4D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.678145 9 C px 343 -4.428986 13 O s
314 4.303017 12 O s 286 -4.226168 11 N px
230 -3.626573 9 C pz 288 3.083394 11 N pz
199 -2.427632 8 C px 229 2.155195 9 C py
201 2.020487 8 C pz 287 -1.996077 11 N py
Vector 76 Occ=0.000000D+00 E= 1.309246D-01
MO Center= -9.2D-01, 1.3D+00, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 24.358546 7 C s 111 -17.984000 5 C s
143 -10.526578 6 C pz 391 -9.505582 15 H s
227 -9.200691 9 C s 43 8.032369 2 N s
141 -7.792988 6 C px 171 -7.726699 7 C py
401 7.468901 16 H s 200 -6.955202 8 C py
Vector 77 Occ=0.000000D+00 E= 1.437614D-01
MO Center= -2.8D-01, 8.0D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.651084 7 C s 227 -21.000821 9 C s
200 -14.550814 8 C py 43 -13.120576 2 N s
114 -9.280194 5 C pz 229 -7.932239 9 C py
199 7.757430 8 C px 113 -6.750819 5 C py
111 -6.179265 5 C s 171 -6.189250 7 C py
Vector 78 Occ=0.000000D+00 E= 1.465086D-01
MO Center= -1.3D-01, 2.2D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.320767 7 C s 227 -17.687190 9 C s
111 -10.660280 5 C s 229 -9.011286 9 C py
199 7.613551 8 C px 200 -7.094249 8 C py
201 6.080672 8 C pz 230 -5.827859 9 C pz
171 -5.557637 7 C py 258 5.310320 10 C py
Vector 79 Occ=0.000000D+00 E= 1.505890D-01
MO Center= 2.9D-01, -4.2D-01, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.740991 5 C s 169 -14.913705 7 C s
43 -13.140558 2 N s 143 7.045431 6 C pz
142 5.194245 6 C py 230 4.399459 9 C pz
14 4.012257 1 O s 228 3.723836 9 C px
114 -3.291638 5 C pz 200 3.077423 8 C py
Vector 80 Occ=0.000000D+00 E= 1.520650D-01
MO Center= 1.7D-01, 7.0D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.617294 8 C px 228 -5.321692 9 C px
257 4.645270 10 C px 170 -4.599955 7 C px
112 -4.403103 5 C px 141 4.404745 6 C px
201 -3.845909 8 C pz 172 3.757487 7 C pz
230 3.613166 9 C pz 259 -3.356792 10 C pz
Vector 81 Occ=0.000000D+00 E= 1.616940D-01
MO Center= -1.8D-01, 3.4D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 43.535811 9 C s 111 -25.434113 5 C s
200 23.797993 8 C py 172 -18.174192 7 C pz
169 -15.816502 7 C s 199 -13.863943 8 C px
170 -13.077043 7 C px 198 10.070970 8 C s
140 -9.443365 6 C s 230 9.320238 9 C pz
Vector 82 Occ=0.000000D+00 E= 1.665319D-01
MO Center= 1.3D-01, -8.6D-03, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.911797 7 C s 111 -17.002731 5 C s
285 13.560409 11 N s 227 -10.633593 9 C s
230 -8.286726 9 C pz 113 -7.078983 5 C py
140 -6.391449 6 C s 228 -5.773724 9 C px
200 -5.325353 8 C py 171 -4.699514 7 C py
Vector 83 Occ=0.000000D+00 E= 1.718055D-01
MO Center= -2.8D-01, -1.8D-01, -8.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.044092 12 O s 343 -4.201211 13 O s
286 -4.139381 11 N px 227 3.420760 9 C s
288 3.422728 11 N pz 228 3.403507 9 C px
112 -3.155653 5 C px 230 -2.765966 9 C pz
199 -2.343644 8 C px 172 -2.211841 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.752283D-01
MO Center= 1.9D-01, 3.5D-01, 6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.737336 7 C s 227 -22.047995 9 C s
229 -11.382848 9 C py 200 -10.610414 8 C py
170 8.272291 7 C px 172 7.553426 7 C pz
113 -6.022757 5 C py 171 -5.843968 7 C py
43 -5.069265 2 N s 140 5.060779 6 C s
Vector 85 Occ=0.000000D+00 E= 1.802939D-01
MO Center= -5.5D-01, 4.8D-02, -6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 56.933898 5 C s 169 -43.488200 7 C s
142 23.711587 6 C py 172 17.882025 7 C pz
143 14.848906 6 C pz 227 -14.860842 9 C s
198 -14.570835 8 C s 170 12.427467 7 C px
113 9.919115 5 C py 140 9.769101 6 C s
Vector 86 Occ=0.000000D+00 E= 1.853111D-01
MO Center= -2.7D-01, -2.4D-02, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.272716 9 C s 169 -25.058978 7 C s
200 19.518575 8 C py 111 -16.943272 5 C s
172 -14.553565 7 C pz 170 -13.866325 7 C px
142 -13.479909 6 C py 199 -12.577000 8 C px
229 10.220576 9 C py 140 -9.210284 6 C s
Vector 87 Occ=0.000000D+00 E= 1.977373D-01
MO Center= -4.7D-01, -6.6D-01, -8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.463479 5 C px 230 3.454005 9 C pz
228 -2.319911 9 C px 286 2.234058 11 N px
343 2.199884 13 O s 141 -2.113841 6 C px
288 -2.034752 11 N pz 229 -1.912705 9 C py
314 -1.870070 12 O s 114 -1.812916 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.035190D-01
MO Center= -3.8D-02, 6.4D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.616549 7 C s 285 -15.408974 11 N s
229 -13.531835 9 C py 227 -13.264039 9 C s
228 10.650444 9 C px 43 8.084658 2 N s
198 -7.177694 8 C s 111 -6.926317 5 C s
200 -6.812155 8 C py 230 6.594345 9 C pz
Vector 89 Occ=0.000000D+00 E= 2.090794D-01
MO Center= -6.7D-01, 1.7D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.877600 7 C s 227 -21.848601 9 C s
43 18.166290 2 N s 200 -12.048096 8 C py
229 -9.139554 9 C py 172 8.412973 7 C pz
199 7.378243 8 C px 111 -7.068189 5 C s
114 6.823974 5 C pz 170 6.313755 7 C px
Vector 90 Occ=0.000000D+00 E= 2.163762D-01
MO Center= -1.6D-01, 5.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.005399 5 C s 169 -20.117248 7 C s
142 16.932771 6 C py 172 14.082523 7 C pz
43 -12.719780 2 N s 227 -11.726944 9 C s
140 11.378778 6 C s 170 10.935985 7 C px
285 -7.712496 11 N s 198 -7.647322 8 C s
Vector 91 Occ=0.000000D+00 E= 2.289876D-01
MO Center= 1.1D-01, 3.6D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.931677 5 C s 227 -11.376575 9 C s
140 9.677733 6 C s 172 8.570004 7 C pz
200 -8.539782 8 C py 43 -7.803360 2 N s
142 7.587975 6 C py 285 -7.403344 11 N s
170 7.324090 7 C px 391 -5.305870 15 H s
Vector 92 Occ=0.000000D+00 E= 2.319575D-01
MO Center= -2.3D-01, -4.3D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 32.189191 5 C s 227 -25.404247 9 C s
142 12.262277 6 C py 172 11.714143 7 C pz
200 -9.306773 8 C py 170 9.211595 7 C px
43 -8.933545 2 N s 143 8.965735 6 C pz
285 8.346345 11 N s 198 -8.097476 8 C s
Vector 93 Occ=0.000000D+00 E= 2.385296D-01
MO Center= 3.3D-01, -3.6D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.774351 7 C s 111 -6.713085 5 C s
142 -3.589003 6 C py 230 -3.114353 9 C pz
200 -3.040100 8 C py 286 2.954791 11 N px
44 2.545637 2 N px 314 -2.447287 12 O s
201 2.430032 8 C pz 172 -2.342953 7 C pz
Vector 94 Occ=0.000000D+00 E= 2.446933D-01
MO Center= -5.0D-01, 7.2D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.785237 5 C s 169 -45.309535 7 C s
142 21.575683 6 C py 143 14.864045 6 C pz
230 13.919545 9 C pz 198 -11.754734 8 C s
285 -11.542677 11 N s 228 11.166730 9 C px
140 9.954833 6 C s 172 9.669315 7 C pz
Vector 95 Occ=0.000000D+00 E= 2.524514D-01
MO Center= 2.8D-01, -4.1D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.095072 5 C s 169 -5.984718 7 C s
143 5.135628 6 C pz 227 -4.588780 9 C s
44 -4.512888 2 N px 142 4.505037 6 C py
170 4.358819 7 C px 172 3.436800 7 C pz
140 2.976465 6 C s 112 2.896127 5 C px
Vector 96 Occ=0.000000D+00 E= 2.527640D-01
MO Center= -7.1D-01, 7.9D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.851681 7 C s 111 -12.094519 5 C s
258 9.218308 10 C py 43 -8.877368 2 N s
171 8.155048 7 C py 401 -7.984700 16 H s
113 -5.971989 5 C py 200 -5.787849 8 C py
227 -5.589561 9 C s 142 -5.428248 6 C py
Vector 97 Occ=0.000000D+00 E= 2.636915D-01
MO Center= 2.3D-01, 3.4D-01, 5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 71.850869 5 C s 227 -41.229120 9 C s
172 26.394415 7 C pz 142 25.522971 6 C py
169 -23.937692 7 C s 200 -22.442379 8 C py
143 18.660762 6 C pz 170 17.912846 7 C px
140 16.685253 6 C s 198 -15.939341 8 C s
Vector 98 Occ=0.000000D+00 E= 2.657012D-01
MO Center= -4.2D-01, -6.7D-01, -9.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.007847 5 C s 227 -31.529722 9 C s
172 15.324545 7 C pz 200 -14.011341 8 C py
143 13.783554 6 C pz 170 12.898508 7 C px
142 12.348126 6 C py 259 11.683810 10 C pz
257 11.057202 10 C px 140 8.641489 6 C s
Vector 99 Occ=0.000000D+00 E= 2.708798D-01
MO Center= 1.1D+00, -1.4D+00, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.893951 11 N px 112 5.249370 5 C px
314 -5.176222 12 O s 257 -5.146619 10 C px
288 -4.906776 11 N pz 343 4.790891 13 O s
44 -3.083202 2 N px 169 2.944208 7 C s
111 -2.780144 5 C s 287 2.568947 11 N py
Vector 100 Occ=0.000000D+00 E= 2.780228D-01
MO Center= -6.1D-01, 6.4D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.596449 7 C s 227 -42.041749 9 C s
171 -19.234661 7 C py 200 -18.787443 8 C py
229 -18.073687 9 C py 111 -16.068235 5 C s
113 -14.787053 5 C py 170 14.499660 7 C px
258 13.120117 10 C py 142 12.996649 6 C py
Vector 101 Occ=0.000000D+00 E= 2.827743D-01
MO Center= 3.7D-01, 4.7D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 23.091071 9 C s 169 -14.627677 7 C s
200 14.443938 8 C py 111 -11.598292 5 C s
199 -10.702419 8 C px 172 -10.441826 7 C pz
230 8.947584 9 C pz 228 7.560419 9 C px
285 -7.089474 11 N s 201 -6.263373 8 C pz
Vector 102 Occ=0.000000D+00 E= 2.900509D-01
MO Center= 1.1D+00, -6.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.776194 11 N s 227 -15.517579 9 C s
169 9.989640 7 C s 288 -6.250139 11 N pz
286 -6.203572 11 N px 223 -5.482557 9 C s
172 5.424927 7 C pz 198 -4.640859 8 C s
200 -4.651526 8 C py 170 4.561764 7 C px
Vector 103 Occ=0.000000D+00 E= 2.945541D-01
MO Center= 3.8D-01, -7.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 15.666901 9 C s 230 14.551970 9 C pz
228 12.787489 9 C px 111 -12.013712 5 C s
285 -11.631448 11 N s 114 10.872469 5 C pz
259 -10.769819 10 C pz 257 -9.357930 10 C px
112 8.075836 5 C px 199 -7.171767 8 C px
Vector 104 Occ=0.000000D+00 E= 3.004503D-01
MO Center= -2.8D-01, 7.2D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.013069 5 C s 227 -23.450385 9 C s
172 19.886314 7 C pz 142 19.658204 6 C py
169 -17.613418 7 C s 170 13.655902 7 C px
140 11.880953 6 C s 200 -10.748307 8 C py
198 -10.642726 8 C s 143 9.596134 6 C pz
Vector 105 Occ=0.000000D+00 E= 3.023885D-01
MO Center= 6.6D-01, -5.2D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.656048 5 C px 114 -5.552574 5 C pz
44 -3.710433 2 N px 46 3.147160 2 N pz
259 3.010597 10 C pz 141 -2.752683 6 C px
227 -2.574490 9 C s 169 2.396026 7 C s
113 2.205738 5 C py 201 2.143732 8 C pz
Vector 106 Occ=0.000000D+00 E= 3.116941D-01
MO Center= 1.3D+00, -4.0D-01, 1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.697747 7 C s 111 -5.018434 5 C s
343 3.387782 13 O s 200 -3.210952 8 C py
314 -3.080198 12 O s 227 -2.614993 9 C s
230 -2.516753 9 C pz 143 -2.391185 6 C pz
142 -2.290638 6 C py 201 2.054691 8 C pz
Vector 107 Occ=0.000000D+00 E= 3.157200D-01
MO Center= -5.1D-01, 8.6D-01, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 37.876896 7 C s 227 -21.007020 9 C s
111 -17.448837 5 C s 200 -15.558322 8 C py
230 -13.884345 9 C pz 199 11.733549 8 C px
143 -9.938845 6 C pz 228 -9.568755 9 C px
259 8.074038 10 C pz 45 -7.599175 2 N py
Vector 108 Occ=0.000000D+00 E= 3.246681D-01
MO Center= 1.1D+00, 9.3D-01, 1.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 7.429230 9 C pz 228 -6.112211 9 C px
314 -5.429375 12 O s 201 -5.156629 8 C pz
286 5.124146 11 N px 343 4.984072 13 O s
200 4.348621 8 C py 227 4.256659 9 C s
288 -4.061291 11 N pz 199 3.874140 8 C px
Vector 109 Occ=0.000000D+00 E= 3.308681D-01
MO Center= 9.8D-02, 6.4D-01, 5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.720004 9 C s 171 6.842646 7 C py
258 -6.143959 10 C py 229 6.107864 9 C py
230 5.118661 9 C pz 169 -4.891329 7 C s
72 -4.674660 3 O s 259 -4.594959 10 C pz
401 -4.174662 16 H s 201 -3.879827 8 C pz
Vector 110 Occ=0.000000D+00 E= 3.388515D-01
MO Center= 3.7D-01, -5.9D-02, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.243576 7 C s 111 -21.817354 5 C s
227 -15.855475 9 C s 171 -12.263503 7 C py
72 11.084127 3 O s 229 -10.702177 9 C py
114 -10.312067 5 C pz 200 -8.930111 8 C py
113 -8.180905 5 C py 43 -7.539413 2 N s
Vector 111 Occ=0.000000D+00 E= 3.481698D-01
MO Center= -3.1D-02, 4.9D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.414203 7 C s 111 -17.927501 5 C s
229 -12.916846 9 C py 258 9.686494 10 C py
142 -9.293592 6 C py 257 -9.193420 10 C px
228 7.961838 9 C px 259 -6.596870 10 C pz
114 5.792592 5 C pz 43 -5.748478 2 N s
Vector 112 Occ=0.000000D+00 E= 3.615136D-01
MO Center= -9.0D-02, 4.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.515867 2 N s 230 -9.891137 9 C pz
259 8.577410 10 C pz 14 -8.518808 1 O s
228 -8.050691 9 C px 201 7.618947 8 C pz
45 -6.783829 2 N py 72 -5.915998 3 O s
142 -4.958867 6 C py 170 -4.851776 7 C px
Vector 113 Occ=0.000000D+00 E= 3.650929D-01
MO Center= -2.3D-01, 6.6D-01, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.252182 2 N s 227 -7.903678 9 C s
14 -6.915576 1 O s 72 -5.789412 3 O s
169 5.237416 7 C s 45 -5.177324 2 N py
46 -4.856767 2 N pz 200 -4.296334 8 C py
90 4.196230 4 H s 74 4.129407 3 O py
Vector 114 Occ=0.000000D+00 E= 3.777031D-01
MO Center= -5.0D-01, 9.8D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.458717 9 C s 169 -12.463687 7 C s
285 10.002370 11 N s 200 9.828545 8 C py
172 -8.557077 7 C pz 140 -8.157587 6 C s
229 8.144702 9 C py 111 -8.076075 5 C s
198 7.334569 8 C s 170 -6.908705 7 C px
Vector 115 Occ=0.000000D+00 E= 3.854556D-01
MO Center= -1.4D+00, 2.5D-01, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.596715 5 C s 169 -42.669981 7 C s
43 -28.056223 2 N s 142 23.794046 6 C py
72 20.737378 3 O s 227 -19.721618 9 C s
143 17.029806 6 C pz 172 16.785066 7 C pz
285 16.325662 11 N s 140 12.959546 6 C s
Vector 116 Occ=0.000000D+00 E= 3.905021D-01
MO Center= 1.4D+00, -4.0D-01, 1.6D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 56.366089 9 C s 200 29.648789 8 C py
169 -29.444626 7 C s 111 -22.967172 5 C s
172 -19.339931 7 C pz 199 -18.840124 8 C px
170 -18.056309 7 C px 142 -14.967337 6 C py
230 12.490334 9 C pz 198 10.951817 8 C s
Vector 117 Occ=0.000000D+00 E= 4.072707D-01
MO Center= 1.1D+00, -3.5D-01, 1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 23.568011 11 N s 169 23.202121 7 C s
230 -19.016229 9 C pz 227 -16.948352 9 C s
111 -16.090284 5 C s 228 -15.385620 9 C px
287 -10.399201 11 N py 143 -8.415119 6 C pz
372 8.063751 14 O s 286 7.234706 11 N px
Vector 118 Occ=0.000000D+00 E= 4.119270D-01
MO Center= 4.4D-01, -4.6D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -37.886520 11 N s 111 37.596356 5 C s
169 -22.237866 7 C s 140 14.206679 6 C s
45 -13.070472 2 N py 172 12.758658 7 C pz
14 -11.898981 1 O s 143 11.929466 6 C pz
198 -11.927878 8 C s 314 11.544518 12 O s
Vector 119 Occ=0.000000D+00 E= 4.273161D-01
MO Center= -2.6D-01, -5.8D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.819578 1 O s 252 -9.465620 10 C s
72 -8.146220 3 O s 111 8.108702 5 C s
45 7.759240 2 N py 136 -6.380679 6 C s
142 6.064026 6 C py 165 5.920791 7 C s
227 -5.481988 9 C s 229 -4.311204 9 C py
Vector 120 Occ=0.000000D+00 E= 4.310923D-01
MO Center= 6.1D-02, 3.8D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.875337 5 C s 169 -19.346949 7 C s
43 -18.582401 2 N s 142 14.622611 6 C py
14 12.141036 1 O s 143 10.106263 6 C pz
343 9.177335 13 O s 172 8.608731 7 C pz
285 -8.459208 11 N s 170 6.877387 7 C px
Vector 121 Occ=0.000000D+00 E= 4.327640D-01
MO Center= -3.4D-01, 1.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.107049 5 C s 43 -17.395430 2 N s
169 -16.971388 7 C s 142 14.687186 6 C py
14 12.489956 1 O s 143 10.295785 6 C pz
314 10.067822 12 O s 172 9.334734 7 C pz
285 -9.100012 11 N s 227 -8.431637 9 C s
Vector 122 Occ=0.000000D+00 E= 4.415501D-01
MO Center= -6.4D-01, -1.0D-01, -9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.441795 1 O s 227 -17.970050 9 C s
169 14.741275 7 C s 72 -14.200300 3 O s
45 13.034126 2 N py 200 -9.820509 8 C py
43 -8.245576 2 N s 44 -6.914930 2 N px
252 6.633814 10 C s 114 -6.438507 5 C pz
Vector 123 Occ=0.000000D+00 E= 4.511514D-01
MO Center= 5.9D-01, 7.5D-02, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.910893 13 O s 314 15.842569 12 O s
286 -11.015436 11 N px 288 7.579633 11 N pz
287 -4.902620 11 N py 112 -3.099185 5 C px
315 -2.646744 12 O px 345 -2.280002 13 O py
339 2.239975 13 O s 169 2.228181 7 C s
Vector 124 Occ=0.000000D+00 E= 4.632724D-01
MO Center= -1.0D-01, 4.9D-01, 9.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.745844 13 O s 314 9.500844 12 O s
286 -6.366960 11 N px 288 4.175260 11 N pz
287 -2.864149 11 N py 257 1.474199 10 C px
112 -1.461575 5 C px 315 -1.456482 12 O px
227 -1.298084 9 C s 345 -1.271187 13 O py
Vector 125 Occ=0.000000D+00 E= 4.675910D-01
MO Center= -7.6D-01, 8.3D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.565002 7 C s 111 -16.022457 5 C s
43 7.270558 2 N s 143 -6.916443 6 C pz
223 5.674688 9 C s 90 -5.491792 4 H s
142 -5.284277 6 C py 114 4.600751 5 C pz
259 -4.507166 10 C pz 285 -4.425241 11 N s
Vector 126 Occ=0.000000D+00 E= 4.919976D-01
MO Center= -1.5D-01, 5.0D-02, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 32.319480 7 C s 111 -17.378288 5 C s
227 -15.038308 9 C s 285 10.866175 11 N s
230 -8.536007 9 C pz 200 -8.233335 8 C py
229 -7.029667 9 C py 165 -6.665223 7 C s
113 -5.614259 5 C py 199 5.472950 8 C px
Vector 127 Occ=0.000000D+00 E= 4.933730D-01
MO Center= 2.0D-01, -1.0D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.500720 7 C s 111 -9.431759 5 C s
227 -9.459994 9 C s 285 7.107110 11 N s
229 -5.076576 9 C py 165 -5.002754 7 C s
199 4.633749 8 C px 200 -4.346995 8 C py
113 -3.727814 5 C py 314 -3.641931 12 O s
Vector 128 Occ=0.000000D+00 E= 5.070825D-01
MO Center= -6.6D-01, 6.9D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.021557 9 C s 169 -33.962671 7 C s
200 22.022521 8 C py 230 14.316214 9 C pz
199 -13.816330 8 C px 285 -13.576855 11 N s
72 -12.068502 3 O s 43 10.856157 2 N s
172 -10.848266 7 C pz 228 8.703106 9 C px
Vector 129 Occ=0.000000D+00 E= 5.121105D-01
MO Center= -1.6D-01, -7.7D-02, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.833537 5 C s 107 -11.784916 5 C s
169 -11.583551 7 C s 223 10.407189 9 C s
285 -8.555322 11 N s 227 -8.489534 9 C s
43 7.581117 2 N s 172 6.683402 7 C pz
143 6.303530 6 C pz 281 -5.533816 11 N s
Vector 130 Occ=0.000000D+00 E= 5.188942D-01
MO Center= -7.1D-01, 7.6D-01, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.545460 7 C s 111 -6.505347 5 C s
343 -3.876312 13 O s 107 3.683450 5 C s
285 3.311575 11 N s 286 -3.068973 11 N px
143 -2.952654 6 C pz 223 -2.825945 9 C s
43 -2.690730 2 N s 113 -2.357658 5 C py
Vector 131 Occ=0.000000D+00 E= 5.281537D-01
MO Center= -6.1D-01, 3.9D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.118340 7 C s 285 -12.989157 11 N s
136 -11.037883 6 C s 229 -10.156835 9 C py
72 -9.370935 3 O s 228 6.734550 9 C px
107 6.638761 5 C s 227 -6.506637 9 C s
45 6.290673 2 N py 194 6.317910 8 C s
Vector 132 Occ=0.000000D+00 E= 5.300299D-01
MO Center= -2.8D-01, 1.1D+00, -2.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.407464 7 C s 285 4.476979 11 N s
227 -4.248953 9 C s 43 -4.196821 2 N s
107 2.783287 5 C s 114 -2.480470 5 C pz
170 2.368998 7 C px 200 -2.241426 8 C py
141 -2.010200 6 C px 230 -1.865685 9 C pz
Vector 133 Occ=0.000000D+00 E= 5.400946D-01
MO Center= -1.1D-01, 5.7D-01, 2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 27.543533 9 C s 111 -12.599672 5 C s
169 -12.281046 7 C s 223 -12.063602 9 C s
200 11.727221 8 C py 170 -10.563382 7 C px
142 -10.216286 6 C py 171 9.218290 7 C py
172 -9.254811 7 C pz 199 -7.481665 8 C px
Vector 134 Occ=0.000000D+00 E= 5.504833D-01
MO Center= -9.7D-03, 7.9D-01, 8.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.520446 2 N s 111 8.930124 5 C s
72 -6.648473 3 O s 169 -5.272229 7 C s
142 4.695332 6 C py 114 4.424857 5 C pz
172 3.952924 7 C pz 227 -3.839292 9 C s
198 -3.076291 8 C s 112 2.923542 5 C px
Vector 135 Occ=0.000000D+00 E= 5.544555D-01
MO Center= -3.7D-01, 6.1D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.399583 2 N s 111 14.665746 5 C s
72 -12.407845 3 O s 227 -8.641335 9 C s
114 8.184888 5 C pz 142 8.074500 6 C py
172 6.646986 7 C pz 44 -5.724782 2 N px
169 -5.719212 7 C s 285 5.702266 11 N s
Vector 136 Occ=0.000000D+00 E= 5.726230D-01
MO Center= -1.5D-01, 4.0D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.807234 5 C s 285 -2.480645 11 N s
43 -2.407209 2 N s 194 2.349057 8 C s
228 1.955054 9 C px 227 1.944965 9 C s
165 -1.828858 7 C s 343 1.742124 13 O s
169 -1.710630 7 C s 310 -1.545542 12 O s
Vector 137 Occ=0.000000D+00 E= 5.759711D-01
MO Center= -5.6D-01, 4.9D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.444700 2 N s 107 -15.247720 5 C s
285 14.764398 11 N s 72 -11.089507 3 O s
194 -9.274280 8 C s 227 -9.164152 9 C s
165 9.097257 7 C s 45 6.790295 2 N py
136 6.656240 6 C s 142 6.167477 6 C py
Vector 138 Occ=0.000000D+00 E= 5.826686D-01
MO Center= -4.1D-01, 7.4D-01, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.392076 2 N s 107 -2.060973 5 C s
285 1.944948 11 N s 199 1.687766 8 C px
172 1.573166 7 C pz 72 -1.538052 3 O s
142 1.524104 6 C py 228 -1.505000 9 C px
227 -1.447877 9 C s 114 1.427902 5 C pz
Vector 139 Occ=0.000000D+00 E= 6.002254D-01
MO Center= -8.1D-01, 3.4D-01, -9.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 30.580111 9 C s 169 -17.946451 7 C s
200 15.552766 8 C py 172 -13.696782 7 C pz
111 -13.198255 5 C s 142 -12.559510 6 C py
258 -10.917005 10 C py 170 -10.522278 7 C px
252 10.360859 10 C s 199 -9.733987 8 C px
Vector 140 Occ=0.000000D+00 E= 6.099323D-01
MO Center= -2.9D-02, 1.1D+00, 5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.468594 8 C s 111 14.972097 5 C s
43 12.524888 2 N s 142 10.712978 6 C py
169 -9.999411 7 C s 165 -8.830054 7 C s
285 -8.499925 11 N s 72 -8.200897 3 O s
198 -7.630976 8 C s 170 7.584018 7 C px
Vector 141 Occ=0.000000D+00 E= 6.297475D-01
MO Center= -1.5D+00, 4.7D-02, -1.9D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.042051 12 O s 343 -3.450049 13 O s
286 -2.768076 11 N px 228 2.450103 9 C px
288 2.224433 11 N pz 230 -1.561280 9 C pz
287 -1.428997 11 N py 227 -1.150108 9 C s
170 1.073627 7 C px 285 -0.987656 11 N s
Vector 142 Occ=0.000000D+00 E= 6.376482D-01
MO Center= -2.0D-02, 8.1D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.005581 7 C s 227 -16.468490 9 C s
194 -10.427946 8 C s 285 -9.940483 11 N s
111 -9.519849 5 C s 200 -9.418330 8 C py
107 -8.816447 5 C s 230 -7.761935 9 C pz
199 7.215336 8 C px 136 6.688530 6 C s
Vector 143 Occ=0.000000D+00 E= 6.406127D-01
MO Center= -3.6D-01, 1.1D+00, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.861971 7 C s 171 -13.604295 7 C py
227 -10.436117 9 C s 229 -9.031501 9 C py
111 -8.251326 5 C s 142 7.020666 6 C py
165 -7.014636 7 C s 401 6.774175 16 H s
170 6.702567 7 C px 113 -6.544786 5 C py
Vector 144 Occ=0.000000D+00 E= 6.413532D-01
MO Center= -1.6D-01, 8.5D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.722919 7 C s 171 -11.443771 7 C py
227 -8.493906 9 C s 229 -7.521140 9 C py
111 -7.319374 5 C s 113 -6.316424 5 C py
142 5.817917 6 C py 401 5.440360 16 H s
165 -5.401876 7 C s 258 4.897379 10 C py
Vector 145 Occ=0.000000D+00 E= 6.524609D-01
MO Center= -1.4D+00, -6.3D-01, -2.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.365339 9 C s 14 7.630119 1 O s
169 -6.678305 7 C s 252 5.996104 10 C s
285 -5.476803 11 N s 136 -4.833229 6 C s
229 4.827215 9 C py 114 4.608428 5 C pz
281 4.183934 11 N s 109 4.065231 5 C py
Vector 146 Occ=0.000000D+00 E= 6.726432D-01
MO Center= -5.8D-01, 1.8D-01, -6.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.537875 5 C s 169 -17.172719 7 C s
107 12.842108 5 C s 43 -8.484063 2 N s
142 8.485386 6 C py 252 -7.675574 10 C s
285 5.637629 11 N s 143 5.276428 6 C pz
136 5.226281 6 C s 14 4.962465 1 O s
Vector 147 Occ=0.000000D+00 E= 6.799969D-01
MO Center= -2.5D-01, 4.7D-01, 7.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 34.607983 5 C s 227 -18.846802 9 C s
172 13.665199 7 C pz 142 13.163284 6 C py
165 12.684822 7 C s 200 -11.408308 8 C py
169 -11.009613 7 C s 107 10.576795 5 C s
140 9.458013 6 C s 170 9.441172 7 C px
Vector 148 Occ=0.000000D+00 E= 6.820231D-01
MO Center= -9.3D-02, 5.2D-01, -7.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 23.015678 5 C s 227 -12.921545 9 C s
165 9.512487 7 C s 172 9.181426 7 C pz
142 8.918977 6 C py 200 -8.074737 8 C py
107 7.118358 5 C s 169 -7.057135 7 C s
170 6.844618 7 C px 136 -6.659251 6 C s
Vector 149 Occ=0.000000D+00 E= 6.902083D-01
MO Center= -2.4D-01, 8.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.061274 5 C s 169 -18.933137 7 C s
136 10.276675 6 C s 223 10.160654 9 C s
107 9.510611 5 C s 229 8.778988 9 C py
257 8.729336 10 C px 258 -8.282034 10 C py
281 8.139984 11 N s 172 7.939473 7 C pz
Vector 150 Occ=0.000000D+00 E= 7.124355D-01
MO Center= -4.3D-01, 2.4D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.268268 9 C s 194 -10.893836 8 C s
136 -10.274959 6 C s 165 9.458043 7 C s
252 -9.384048 10 C s 39 6.722361 2 N s
258 -3.969299 10 C py 219 -3.860451 9 C s
281 3.707379 11 N s 226 -3.654258 9 C pz
Vector 151 Occ=0.000000D+00 E= 7.180287D-01
MO Center= -4.3D-01, 1.7D-01, -3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.382970 9 C s 282 1.232893 11 N px
224 -1.096044 9 C px 252 -1.083470 10 C s
39 1.045872 2 N s 228 0.986705 9 C px
46 -0.972658 2 N pz 114 0.935911 5 C pz
136 -0.923858 6 C s 194 -0.918110 8 C s
Vector 152 Occ=0.000000D+00 E= 7.303008D-01
MO Center= -1.8D-01, -3.4D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.626368 5 C s 252 19.698240 10 C s
169 -13.567915 7 C s 223 -9.501720 9 C s
39 8.596972 2 N s 142 7.891116 6 C py
107 -7.726595 5 C s 285 -7.364012 11 N s
72 -7.292699 3 O s 143 7.015399 6 C pz
Vector 153 Occ=0.000000D+00 E= 7.547611D-01
MO Center= 5.4D-02, -8.6D-02, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.333955 5 C s 252 11.464295 10 C s
109 10.546396 5 C py 225 -8.139310 9 C py
227 -8.121775 9 C s 285 8.054385 11 N s
108 -7.348398 5 C px 194 6.975521 8 C s
223 -6.846518 9 C s 255 -6.785869 10 C pz
Vector 154 Occ=0.000000D+00 E= 7.649715D-01
MO Center= 3.6D-01, -8.9D-02, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.461291 11 N s 111 9.288388 5 C s
223 8.923944 9 C s 252 -7.143010 10 C s
136 6.233549 6 C s 109 -4.296552 5 C py
107 -4.183262 5 C s 169 -3.786833 7 C s
142 3.552727 6 C py 172 3.457959 7 C pz
Vector 155 Occ=0.000000D+00 E= 7.655594D-01
MO Center= -3.1D-01, 1.9D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.986797 12 O s 252 2.907517 10 C s
343 -2.674391 13 O s 281 -2.528881 11 N s
223 -2.370687 9 C s 111 -2.244578 5 C s
286 -2.169851 11 N px 112 -2.003450 5 C px
136 -1.923094 6 C s 109 1.586696 5 C py
Vector 156 Occ=0.000000D+00 E= 7.713018D-01
MO Center= -8.6D-01, 5.5D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.300779 5 C px 114 -2.309339 5 C pz
44 -2.000099 2 N px 46 1.909750 2 N pz
286 1.608750 11 N px 343 1.441799 13 O s
228 -1.336008 9 C px 314 -1.307929 12 O s
40 1.272986 2 N px 226 1.252593 9 C pz
Vector 157 Occ=0.000000D+00 E= 7.902655D-01
MO Center= 1.9D-01, 1.0D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.199119 11 N s 111 11.803016 5 C s
107 -7.613001 5 C s 194 7.567702 8 C s
169 -6.989665 7 C s 39 6.387092 2 N s
343 -5.681015 13 O s 314 -5.606181 12 O s
43 -5.220655 2 N s 196 5.176551 8 C py
Vector 158 Occ=0.000000D+00 E= 8.052545D-01
MO Center= 1.1D+00, -5.2D-01, 1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.881564 10 C s 285 10.103873 11 N s
226 8.348683 9 C pz 194 -7.487836 8 C s
165 -6.861656 7 C s 230 -6.677316 9 C pz
227 -5.846725 9 C s 228 -5.642615 9 C px
224 5.167439 9 C px 197 -5.088124 8 C pz
Vector 159 Occ=0.000000D+00 E= 8.286213D-01
MO Center= -1.4D-03, 1.6D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.531903 7 C s 227 -9.511994 9 C s
223 -8.305446 9 C s 111 -7.683570 5 C s
107 7.329721 5 C s 196 -7.191088 8 C py
225 -5.930934 9 C py 229 -5.203062 9 C py
258 4.742152 10 C py 281 -4.735403 11 N s
Vector 160 Occ=0.000000D+00 E= 8.603678D-01
MO Center= -1.2D-03, 5.8D-01, 3.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.002220 11 N s 165 7.885214 7 C s
223 -6.859772 9 C s 196 -6.632931 8 C py
230 -6.256631 9 C pz 227 -6.166308 9 C s
228 -5.870401 9 C px 195 4.886806 8 C px
225 -4.339475 9 C py 226 -3.495066 9 C pz
Vector 161 Occ=0.000000D+00 E= 8.621800D-01
MO Center= -2.4D-01, 3.9D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.202342 9 C s 285 -2.957728 11 N s
165 -2.900340 7 C s 195 -2.393941 8 C px
196 2.391885 8 C py 227 2.369840 9 C s
230 2.166062 9 C pz 225 1.983731 9 C py
228 1.907378 9 C px 282 -1.748538 11 N px
Vector 162 Occ=0.000000D+00 E= 8.746471D-01
MO Center= -9.6D-03, 2.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 3.540071 11 N px 339 2.538841 13 O s
284 -2.427006 11 N pz 310 -2.358503 12 O s
314 -2.336698 12 O s 343 2.194009 13 O s
283 1.527957 11 N py 137 -1.318513 6 C px
226 1.179030 9 C pz 224 -1.008807 9 C px
Vector 163 Occ=0.000000D+00 E= 8.977616D-01
MO Center= -3.3D-01, 7.2D-01, -2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.012184 11 N s 138 5.938288 6 C py
197 5.385742 8 C pz 109 5.326233 5 C py
195 5.120099 8 C px 165 4.856753 7 C s
225 -4.557748 9 C py 167 -4.167514 7 C py
136 -3.938883 6 C s 372 -3.786926 14 O s
Vector 164 Occ=0.000000D+00 E= 9.145684D-01
MO Center= 3.5D-01, 1.8D-01, 5.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.333996 6 C s 111 6.629086 5 C s
227 -6.093242 9 C s 167 5.827984 7 C py
285 5.701224 11 N s 165 -5.103531 7 C s
107 -3.607287 5 C s 200 -3.487746 8 C py
228 -3.504660 9 C px 196 -3.171706 8 C py
Vector 165 Occ=0.000000D+00 E= 9.300412D-01
MO Center= -3.9D-01, -1.1D-01, -5.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.038179 7 C s 339 1.708906 13 O s
110 1.697355 5 C pz 223 -1.703238 9 C s
282 1.569384 11 N px 227 -1.476906 9 C s
310 -1.388160 12 O s 196 -1.357908 8 C py
281 -1.324785 11 N s 253 1.309713 10 C px
Vector 166 Occ=0.000000D+00 E= 9.335981D-01
MO Center= -4.6D-01, 3.4D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.696105 7 C s 111 -10.121595 5 C s
223 -9.469222 9 C s 43 6.360264 2 N s
107 6.230329 5 C s 281 -6.212493 11 N s
196 -5.603560 8 C py 136 -5.333017 6 C s
110 4.947180 5 C pz 225 -4.804487 9 C py
Vector 167 Occ=0.000000D+00 E= 9.450226D-01
MO Center= 1.6D-01, -2.7D-01, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.705478 2 N s 223 -2.564395 9 C s
43 2.468918 2 N s 110 2.203657 5 C pz
194 2.115991 8 C s 72 -2.099986 3 O s
169 1.964335 7 C s 111 -1.640686 5 C s
196 -1.563272 8 C py 225 -1.502025 9 C py
Vector 168 Occ=0.000000D+00 E= 9.631542D-01
MO Center= 1.0D-01, 1.3D-01, 2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.258055 2 N s 194 7.297413 8 C s
110 5.684468 5 C pz 223 -5.590281 9 C s
165 -4.987090 7 C s 72 -4.695704 3 O s
43 4.595052 2 N s 109 4.397735 5 C py
227 3.255317 9 C s 108 2.901510 5 C px
Vector 169 Occ=0.000000D+00 E= 9.714557D-01
MO Center= -1.2D+00, 2.8D-01, -1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.948228 7 C s 39 1.926725 2 N s
194 1.931656 8 C s 110 1.625578 5 C pz
223 -1.459085 9 C s 339 1.278217 13 O s
69 1.232480 3 O px 284 -1.133693 11 N pz
343 0.947705 13 O s 73 -0.911473 3 O px
Vector 170 Occ=0.000000D+00 E= 9.809221D-01
MO Center= -1.8D+00, 2.1D-01, -2.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.012733 5 C s 169 -27.863671 7 C s
142 12.785133 6 C py 143 12.468768 6 C pz
172 9.023429 7 C pz 227 -8.452449 9 C s
198 -7.636975 8 C s 107 -7.333664 5 C s
140 7.197228 6 C s 72 6.992513 3 O s
Vector 171 Occ=0.000000D+00 E= 9.922721D-01
MO Center= -1.8D-01, 4.1D-01, -9.8D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.994317 7 C s 111 1.837010 5 C s
197 -1.581714 8 C pz 314 -1.552626 12 O s
194 1.529886 8 C s 165 -1.414156 7 C s
343 1.346093 13 O s 110 1.271698 5 C pz
39 1.196473 2 N s 168 1.201528 7 C pz
Vector 172 Occ=0.000000D+00 E= 1.000787D+00
MO Center= 1.6D-01, -9.7D-02, 1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 7.022390 8 C pz 165 6.495043 7 C s
194 -6.126089 8 C s 368 -5.709320 14 O s
196 5.318535 8 C py 39 -5.236012 2 N s
225 4.569327 9 C py 72 -4.438769 3 O s
372 -4.010304 14 O s 136 -3.974347 6 C s
Vector 173 Occ=0.000000D+00 E= 1.017412D+00
MO Center= -1.2D-01, -1.3D+00, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.971036 13 O s 72 1.586791 3 O s
46 1.543307 2 N pz 11 -1.222303 1 O px
223 -1.168013 9 C s 45 -1.047897 2 N py
284 -1.047406 11 N pz 341 1.043693 13 O py
43 -0.987437 2 N s 15 0.980092 1 O px
Vector 174 Occ=0.000000D+00 E= 1.023048D+00
MO Center= -2.4D-01, -2.5D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.964116 3 O s 252 -6.224583 10 C s
43 -5.761134 2 N s 107 4.986846 5 C s
165 -4.656436 7 C s 223 -4.402719 9 C s
254 -4.400797 10 C py 44 4.141931 2 N px
228 -3.957012 9 C px 230 -3.723525 9 C pz
Vector 175 Occ=0.000000D+00 E= 1.037075D+00
MO Center= 8.3D-01, -1.4D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.121583 5 C px 257 -1.121046 10 C px
44 -1.007821 2 N px 339 0.966123 13 O s
310 -0.926853 12 O s 11 -0.869290 1 O px
114 -0.871706 5 C pz 259 0.851078 10 C pz
15 0.833567 1 O px 312 0.819960 12 O py
Vector 176 Occ=0.000000D+00 E= 1.045627D+00
MO Center= -2.9D-01, 7.2D-01, 9.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.388941 5 C s 227 -5.884308 9 C s
43 -4.445744 2 N s 72 3.068121 3 O s
172 2.748998 7 C pz 200 -2.721352 8 C py
142 2.661308 6 C py 136 2.557438 6 C s
170 2.258666 7 C px 314 2.098883 12 O s
Vector 177 Occ=0.000000D+00 E= 1.050721D+00
MO Center= 8.0D-01, 1.8D-01, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.496243 5 C s 227 -14.989245 9 C s
43 -10.284387 2 N s 136 8.823024 6 C s
172 7.263372 7 C pz 142 7.207585 6 C py
200 -7.176030 8 C py 72 5.810871 3 O s
170 5.623025 7 C px 223 -5.379795 9 C s
Vector 178 Occ=0.000000D+00 E= 1.062978D+00
MO Center= -6.6D-01, -8.3D-01, -1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 14.532226 9 C s 136 13.787519 6 C s
111 -13.085855 5 C s 223 -12.047839 9 C s
165 -10.556142 7 C s 14 -10.479703 1 O s
252 10.051453 10 C s 43 9.922404 2 N s
107 -8.734463 5 C s 194 8.612949 8 C s
Vector 179 Occ=0.000000D+00 E= 1.071926D+00
MO Center= 1.2D+00, -3.1D-01, 1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.371496 12 O s 343 -4.807925 13 O s
282 -3.946704 11 N px 286 -3.407395 11 N px
310 3.328206 12 O s 339 -3.224769 13 O s
284 2.744347 11 N pz 311 -2.487245 12 O px
288 2.390851 11 N pz 342 1.790348 13 O pz
Vector 180 Occ=0.000000D+00 E= 1.077175D+00
MO Center= 7.1D-01, 6.7D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.427663 5 C s 165 18.550941 7 C s
136 -17.374958 6 C s 252 -14.755419 10 C s
107 13.675146 5 C s 223 12.971192 9 C s
227 -11.124429 9 C s 194 -9.719699 8 C s
169 -9.373504 7 C s 110 8.076292 5 C pz
Vector 181 Occ=0.000000D+00 E= 1.083608D+00
MO Center= -1.3D-01, -1.5D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 28.164485 5 C s 194 -23.999375 8 C s
252 -23.768614 10 C s 136 -17.424145 6 C s
165 15.056892 7 C s 223 14.237096 9 C s
254 -11.004416 10 C py 285 7.991748 11 N s
167 -7.595298 7 C py 110 7.236485 5 C pz
Vector 182 Occ=0.000000D+00 E= 1.094173D+00
MO Center= 1.2D-01, 8.4D-02, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.594787 6 C s 223 -6.372962 9 C s
194 5.089353 8 C s 227 -4.715689 9 C s
39 -4.553741 2 N s 109 -4.356100 5 C py
14 3.864213 1 O s 72 -3.812430 3 O s
111 3.475335 5 C s 165 -3.465587 7 C s
Vector 183 Occ=0.000000D+00 E= 1.096418D+00
MO Center= -5.7D-01, 5.0D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 17.063891 6 C s 223 -14.712185 9 C s
39 -11.486815 2 N s 194 11.287771 8 C s
165 -9.673188 7 C s 109 -8.704206 5 C py
252 7.909691 10 C s 14 7.334510 1 O s
72 -6.512673 3 O s 110 -6.336564 5 C pz
Vector 184 Occ=0.000000D+00 E= 1.099986D+00
MO Center= -2.0D-01, -2.0D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 21.239112 7 C s 252 -20.669483 10 C s
194 -11.968550 8 C s 136 -11.326249 6 C s
285 10.905302 11 N s 43 10.425946 2 N s
223 10.120703 9 C s 39 8.604903 2 N s
254 -7.826012 10 C py 110 6.747834 5 C pz
Vector 185 Occ=0.000000D+00 E= 1.109755D+00
MO Center= -8.0D-02, 1.1D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.632869 7 C s 136 -12.528784 6 C s
107 7.521103 5 C s 252 -7.374427 10 C s
194 -6.776436 8 C s 227 6.673723 9 C s
111 -6.488987 5 C s 343 -6.103987 13 O s
223 5.489971 9 C s 167 -5.202899 7 C py
Vector 186 Occ=0.000000D+00 E= 1.110891D+00
MO Center= 3.8D-01, 1.1D-01, 4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.387693 7 C s 136 -12.733817 6 C s
252 -9.988584 10 C s 194 -7.925208 8 C s
314 -7.517956 12 O s 223 7.208421 9 C s
107 6.499285 5 C s 167 -5.299543 7 C py
109 4.935587 5 C py 111 -4.758456 5 C s
Vector 187 Occ=0.000000D+00 E= 1.127768D+00
MO Center= -7.8D-02, 4.4D-01, 8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.560726 5 C s 194 -12.894565 8 C s
136 -12.714188 6 C s 169 -10.528138 7 C s
252 -10.376337 10 C s 223 10.238524 9 C s
43 9.787249 2 N s 110 9.073014 5 C pz
72 -8.625194 3 O s 107 8.204350 5 C s
Vector 188 Occ=0.000000D+00 E= 1.128981D+00
MO Center= 7.9D-01, 1.7D-01, 1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.080569 12 O s 343 -6.571870 13 O s
111 4.984261 5 C s 72 -4.076299 3 O s
286 -3.475980 11 N px 194 -3.264862 8 C s
252 -3.070904 10 C s 169 -2.888632 7 C s
43 2.753433 2 N s 142 2.748019 6 C py
Vector 189 Occ=0.000000D+00 E= 1.136986D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.956786 3 O s 14 16.869982 1 O s
45 14.001276 2 N py 111 -11.686635 5 C s
252 -11.014562 10 C s 227 6.917233 9 C s
44 -6.781220 2 N px 136 5.941456 6 C s
223 5.371463 9 C s 169 5.021294 7 C s
Vector 190 Occ=0.000000D+00 E= 1.150284D+00
MO Center= -4.3D-01, -1.1D-01, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.252600 7 C s 111 -21.966009 5 C s
285 13.949763 11 N s 227 -12.097136 9 C s
107 -8.629543 5 C s 39 8.101767 2 N s
252 7.775306 10 C s 143 -7.360194 6 C pz
223 -7.259142 9 C s 230 -7.233651 9 C pz
Vector 191 Occ=0.000000D+00 E= 1.156219D+00
MO Center= 8.2D-01, 1.9D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.381634 9 C s 169 -19.255142 7 C s
314 -12.096394 12 O s 200 11.788971 8 C py
136 8.829024 6 C s 43 -8.003705 2 N s
165 6.842329 7 C s 109 -6.562739 5 C py
199 -6.534621 8 C px 230 6.374812 9 C pz
Vector 192 Occ=0.000000D+00 E= 1.157640D+00
MO Center= 4.0D-01, 9.8D-02, 9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.460876 7 C s 227 -21.407617 9 C s
200 -11.446396 8 C py 343 11.189468 13 O s
199 9.017532 8 C px 229 -7.610381 9 C py
136 -7.214718 6 C s 43 7.132087 2 N s
165 -7.012761 7 C s 285 -7.034553 11 N s
Vector 193 Occ=0.000000D+00 E= 1.168301D+00
MO Center= 6.2D-01, -1.8D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.918836 7 C s 227 -9.998222 9 C s
136 8.787981 6 C s 200 -7.014963 8 C py
194 -6.668164 8 C s 285 -6.564244 11 N s
223 -6.524366 9 C s 252 5.991333 10 C s
225 5.570128 9 C py 229 -4.888617 9 C py
Vector 194 Occ=0.000000D+00 E= 1.191655D+00
MO Center= 2.3D-01, 2.0D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.084283 5 C s 285 -14.533285 11 N s
169 -11.138490 7 C s 143 8.394105 6 C pz
223 8.395188 9 C s 142 7.689986 6 C py
227 -7.485167 9 C s 172 7.138821 7 C pz
140 6.973641 6 C s 343 6.999064 13 O s
Vector 195 Occ=0.000000D+00 E= 1.197041D+00
MO Center= -2.2D-01, 3.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.571804 10 C s 136 16.388266 6 C s
165 -13.754228 7 C s 223 -13.232791 9 C s
254 7.465890 10 C py 43 -7.066727 2 N s
139 6.320873 6 C pz 368 5.452274 14 O s
110 -5.312865 5 C pz 168 5.269034 7 C pz
Vector 196 Occ=0.000000D+00 E= 1.207833D+00
MO Center= -4.2D-01, -2.4D-01, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.755750 9 C s 43 20.235504 2 N s
111 -15.198504 5 C s 285 -10.411848 11 N s
200 10.041499 8 C py 14 -9.899311 1 O s
165 8.726301 7 C s 72 -8.537375 3 O s
172 -7.641338 7 C pz 230 7.474356 9 C pz
Vector 197 Occ=0.000000D+00 E= 1.212933D+00
MO Center= 2.8D-01, 6.4D-06, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.160827 13 O s 314 -6.277008 12 O s
286 4.194700 11 N px 194 3.425092 8 C s
288 -3.348692 11 N pz 339 -3.218672 13 O s
111 3.110901 5 C s 107 -2.012145 5 C s
287 1.980998 11 N py 169 -1.959049 7 C s
Vector 198 Occ=0.000000D+00 E= 1.218002D+00
MO Center= 5.2D-01, 8.1D-01, 1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.795444 9 C s 169 13.923913 7 C s
194 -9.887265 8 C s 107 9.733095 5 C s
200 -9.439989 8 C py 223 7.009764 9 C s
285 6.916337 11 N s 225 6.238534 9 C py
72 -6.133614 3 O s 197 5.786776 8 C pz
Vector 199 Occ=0.000000D+00 E= 1.232495D+00
MO Center= -3.1D-01, 1.6D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.431796 6 C s 165 -12.382302 7 C s
72 10.573014 3 O s 109 -10.258372 5 C py
223 -10.156337 9 C s 255 8.926445 10 C pz
253 7.443697 10 C px 14 -6.182881 1 O s
68 -6.180361 3 O s 108 6.136493 5 C px
Vector 200 Occ=0.000000D+00 E= 1.238666D+00
MO Center= 5.3D-02, 3.4D-01, 2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.347560 9 C s 223 15.957324 9 C s
169 -11.634499 7 C s 200 11.169867 8 C py
194 -10.254561 8 C s 111 -9.110731 5 C s
172 -8.061649 7 C pz 199 -6.771604 8 C px
170 -5.393499 7 C px 140 -5.364117 6 C s
Vector 201 Occ=0.000000D+00 E= 1.249051D+00
MO Center= 6.4D-01, -1.4D-01, 7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.760366 12 O s 343 -8.535117 13 O s
286 -4.828314 11 N px 169 -3.891443 7 C s
223 3.801405 9 C s 194 -3.548576 8 C s
227 3.356390 9 C s 165 3.296467 7 C s
310 -3.166134 12 O s 288 3.051629 11 N pz
Vector 202 Occ=0.000000D+00 E= 1.254809D+00
MO Center= -6.7D-01, 5.5D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.251539 5 C s 194 -14.054150 8 C s
169 -11.424630 7 C s 252 -9.563225 10 C s
227 8.686393 9 C s 138 7.865930 6 C py
72 7.572994 3 O s 223 6.964730 9 C s
197 6.861689 8 C pz 165 5.810952 7 C s
Vector 203 Occ=0.000000D+00 E= 1.294127D+00
MO Center= -3.7D-01, 2.0D-02, -3.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.478717 10 C s 43 13.606256 2 N s
136 12.045495 6 C s 107 -11.681370 5 C s
14 -11.364391 1 O s 223 10.548009 9 C s
10 8.639069 1 O s 111 -6.718930 5 C s
41 6.439299 2 N py 138 -6.214027 6 C py
Vector 204 Occ=0.000000D+00 E= 1.297944D+00
MO Center= 3.2D-01, -2.1D-01, 3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.778706 2 N s 136 10.335731 6 C s
252 -9.775464 10 C s 107 -9.690515 5 C s
14 -8.657615 1 O s 111 -8.467319 5 C s
339 7.277909 13 O s 310 -7.174286 12 O s
10 6.518144 1 O s 223 5.718866 9 C s
Vector 205 Occ=0.000000D+00 E= 1.310109D+00
MO Center= -1.7D-01, 2.9D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.311366 5 C s 165 13.454260 7 C s
111 11.019287 5 C s 252 -9.566901 10 C s
136 -9.494109 6 C s 223 9.361431 9 C s
368 -7.248441 14 O s 169 -7.089903 7 C s
197 6.194080 8 C pz 139 -6.041084 6 C pz
Vector 206 Occ=0.000000D+00 E= 1.311540D+00
MO Center= -1.7D-01, 1.9D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 17.730080 5 C s 165 12.242843 7 C s
111 10.865428 5 C s 252 -10.492872 10 C s
136 -9.950319 6 C s 223 8.707856 9 C s
169 -7.218034 7 C s 368 -7.062212 14 O s
197 6.819578 8 C pz 110 5.567933 5 C pz
Vector 207 Occ=0.000000D+00 E= 1.321380D+00
MO Center= -3.8D-01, 1.3D-03, -4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.576735 5 C s 252 -10.183240 10 C s
285 8.646479 11 N s 72 -5.739596 3 O s
43 5.611369 2 N s 254 -4.843443 10 C py
410 -4.116678 17 H s 258 -3.588255 10 C py
314 -3.547498 12 O s 103 -3.431036 5 C s
Vector 208 Occ=0.000000D+00 E= 1.323235D+00
MO Center= -8.7D-01, 2.8D-01, -9.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.526867 5 C s 136 -15.187105 6 C s
227 9.369578 9 C s 194 8.390146 8 C s
252 -8.003659 10 C s 169 -6.868495 7 C s
230 6.323891 9 C pz 285 -5.943375 11 N s
223 5.229052 9 C s 228 5.085414 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339370D+00
MO Center= -4.5D-01, 5.2D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 18.362134 10 C s 223 -14.355614 9 C s
165 10.249505 7 C s 255 9.169618 10 C pz
285 -8.747092 11 N s 226 8.592451 9 C pz
107 -7.886799 5 C s 109 -7.775252 5 C py
139 -6.894099 6 C pz 138 -5.905003 6 C py
Vector 210 Occ=0.000000D+00 E= 1.350916D+00
MO Center= -6.9D-01, 1.2D-01, -8.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 15.630138 9 C s 194 -11.819183 8 C s
109 -10.265888 5 C py 39 -7.609750 2 N s
138 -6.664104 6 C py 107 -6.627356 5 C s
169 -6.125242 7 C s 136 5.989221 6 C s
225 6.009971 9 C py 255 5.727859 10 C pz
Vector 211 Occ=0.000000D+00 E= 1.373157D+00
MO Center= -7.3D-01, 1.3D+00, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.981321 8 C s 227 12.871427 9 C s
165 -12.264300 7 C s 252 12.003563 10 C s
223 -10.032832 9 C s 285 -9.673776 11 N s
111 -9.040560 5 C s 107 -7.781964 5 C s
197 -7.589110 8 C pz 200 6.640626 8 C py
Vector 212 Occ=0.000000D+00 E= 1.387500D+00
MO Center= -7.4D-02, 2.4D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.445083 10 C s 107 -13.045763 5 C s
109 10.007338 5 C py 169 -9.070479 7 C s
196 -8.601121 8 C py 225 -8.492788 9 C py
108 -7.119179 5 C px 138 6.744130 6 C py
255 -6.771326 10 C pz 253 -6.705702 10 C px
Vector 213 Occ=0.000000D+00 E= 1.393880D+00
MO Center= 4.1D-01, -6.9D-03, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.011796 8 C s 223 -13.591178 9 C s
196 -11.410621 8 C py 225 -9.924739 9 C py
169 7.150341 7 C s 111 -6.765495 5 C s
165 -6.330552 7 C s 252 -5.974422 10 C s
136 5.730443 6 C s 368 5.558294 14 O s
Vector 214 Occ=0.000000D+00 E= 1.402177D+00
MO Center= -1.3D-01, -2.0D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.526095 9 C s 225 3.079447 9 C py
196 3.054560 8 C py 194 -2.767783 8 C s
314 -1.963246 12 O s 343 1.873454 13 O s
310 1.685067 12 O s 168 -1.590870 7 C pz
169 -1.478016 7 C s 111 1.339501 5 C s
Vector 215 Occ=0.000000D+00 E= 1.417552D+00
MO Center= 1.1D-01, -1.9D-01, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.676953 5 C s 223 1.869441 9 C s
136 -1.508281 6 C s 310 -1.471491 12 O s
165 1.400519 7 C s 151 1.215736 6 C dxy
282 1.220497 11 N px 111 1.194944 5 C s
122 1.194203 5 C dxy 142 1.175285 6 C py
Vector 216 Occ=0.000000D+00 E= 1.427618D+00
MO Center= 1.7D-01, 6.5D-01, 6.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.762040 7 C s 223 -10.415252 9 C s
107 -8.762172 5 C s 138 -7.547787 6 C py
285 6.898123 11 N s 168 -6.703751 7 C pz
196 6.623121 8 C py 227 6.577533 9 C s
136 -5.867445 6 C s 225 5.779578 9 C py
Vector 217 Occ=0.000000D+00 E= 1.444321D+00
MO Center= -5.2D-02, 6.4D-01, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 28.262138 6 C s 165 -27.753825 7 C s
223 -24.530239 9 C s 252 24.047723 10 C s
194 23.837803 8 C s 107 -20.188710 5 C s
167 8.168698 7 C py 110 -7.264625 5 C pz
169 -6.705053 7 C s 39 -6.557194 2 N s
Vector 218 Occ=0.000000D+00 E= 1.462612D+00
MO Center= 1.1D+00, -3.6D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.275306 6 C s 223 -5.797486 9 C s
252 5.762663 10 C s 165 -5.541066 7 C s
194 5.484341 8 C s 107 -3.294563 5 C s
111 2.956593 5 C s 343 2.474926 13 O s
169 -2.436009 7 C s 285 -2.259658 11 N s
Vector 219 Occ=0.000000D+00 E= 1.471751D+00
MO Center= -4.4D-01, 8.6D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.601171 5 C s 169 -10.213297 7 C s
194 7.246184 8 C s 171 7.166811 7 C py
107 6.324357 5 C s 196 -6.212762 8 C py
229 5.869729 9 C py 138 5.575371 6 C py
368 5.337806 14 O s 168 5.288402 7 C pz
Vector 220 Occ=0.000000D+00 E= 1.503975D+00
MO Center= 2.9D-01, -5.4D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.596799 7 C s 227 -1.637561 9 C s
165 -1.516090 7 C s 111 -1.449469 5 C s
229 -1.318991 9 C py 171 -1.232529 7 C py
282 -1.065230 11 N px 310 1.017326 12 O s
258 0.997996 10 C py 199 0.910715 8 C px
Vector 221 Occ=0.000000D+00 E= 1.519558D+00
MO Center= -4.8D-01, 8.5D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.800947 7 C s 194 -15.694183 8 C s
169 -15.405455 7 C s 227 14.854600 9 C s
136 -12.511241 6 C s 223 11.543444 9 C s
281 7.617894 11 N s 107 7.407112 5 C s
225 7.444033 9 C py 171 6.649904 7 C py
Vector 222 Occ=0.000000D+00 E= 1.533174D+00
MO Center= -4.2D-01, -4.9D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.470174 5 C s 169 -11.631772 7 C s
165 -8.372303 7 C s 136 7.387747 6 C s
252 7.076065 10 C s 194 4.898672 8 C s
258 -4.893605 10 C py 39 4.826552 2 N s
142 4.736982 6 C py 107 -4.434438 5 C s
Vector 223 Occ=0.000000D+00 E= 1.553768D+00
MO Center= -2.4D-01, -2.0D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.670140 8 C s 111 2.381684 5 C s
223 -2.295430 9 C s 281 -2.260098 11 N s
368 1.924317 14 O s 314 -1.853153 12 O s
197 -1.803589 8 C pz 226 1.736842 9 C pz
224 1.702773 9 C px 195 -1.632857 8 C px
Vector 224 Occ=0.000000D+00 E= 1.560672D+00
MO Center= -1.7D-01, 2.2D-01, -1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.009478 5 C s 194 8.709803 8 C s
281 -8.606103 11 N s 197 -7.487695 8 C pz
226 7.432586 9 C pz 107 6.826893 5 C s
368 6.853607 14 O s 224 6.304792 9 C px
169 -6.209316 7 C s 43 -5.761382 2 N s
Vector 225 Occ=0.000000D+00 E= 1.605104D+00
MO Center= -5.5D-01, 3.5D-01, -5.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.717589 9 C s 111 9.129448 5 C s
107 7.610870 5 C s 136 -6.647839 6 C s
227 -5.776195 9 C s 194 -4.415580 8 C s
41 -3.686399 2 N py 165 3.472312 7 C s
142 3.402925 6 C py 172 3.238633 7 C pz
Vector 226 Occ=0.000000D+00 E= 1.607687D+00
MO Center= -1.9D+00, -1.8D-01, -2.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.789449 3 O dxy 87 0.762735 3 O dzz
40 0.720386 2 N px 122 0.642303 5 C dxy
84 -0.599661 3 O dxz 25 -0.566005 1 O dxy
82 -0.527690 3 O dxx 95 -0.500458 4 H px
42 -0.482810 2 N pz 44 -0.483592 2 N px
Vector 227 Occ=0.000000D+00 E= 1.636665D+00
MO Center= 2.1D-01, 6.3D-02, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.766210 9 C s 169 -7.978724 7 C s
223 -6.705291 9 C s 200 6.209405 8 C py
252 4.944642 10 C s 172 -4.389718 7 C pz
199 -3.895486 8 C px 39 -3.334449 2 N s
110 -3.287679 5 C pz 170 -3.272481 7 C px
Vector 228 Occ=0.000000D+00 E= 1.656831D+00
MO Center= -1.6D-01, 3.7D-01, -1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.669451 7 C s 281 12.181192 11 N s
136 -11.088402 6 C s 194 -10.831977 8 C s
223 9.800813 9 C s 197 8.979436 8 C pz
111 7.941809 5 C s 224 -7.760069 9 C px
226 -7.193602 9 C pz 368 -6.760488 14 O s
Vector 229 Occ=0.000000D+00 E= 1.668316D+00
MO Center= 3.8D-01, 8.2D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 14.916677 9 C s 252 -14.193764 10 C s
165 7.147774 7 C s 136 -5.620010 6 C s
108 4.661306 5 C px 254 -4.588265 10 C py
168 -4.505324 7 C pz 285 -4.504408 11 N s
110 4.453560 5 C pz 196 4.367660 8 C py
Vector 230 Occ=0.000000D+00 E= 1.689726D+00
MO Center= -1.3D+00, -4.2D-01, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.269386 10 C s 111 6.944549 5 C s
223 6.288459 9 C s 43 -5.833513 2 N s
109 -5.450426 5 C py 169 -4.685553 7 C s
136 4.145304 6 C s 281 3.711600 11 N s
41 3.304200 2 N py 68 -2.877697 3 O s
Vector 231 Occ=0.000000D+00 E= 1.715937D+00
MO Center= 1.2D+00, -5.8D-01, 1.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.948538 11 N s 223 6.736638 9 C s
226 -5.023370 9 C pz 39 -4.848481 2 N s
194 -4.303840 8 C s 252 -4.241108 10 C s
110 -4.132762 5 C pz 165 3.881651 7 C s
107 3.815699 5 C s 196 -3.132351 8 C py
Vector 232 Occ=0.000000D+00 E= 1.721254D+00
MO Center= 1.3D+00, -6.9D-01, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.107032 11 N s 223 4.945456 9 C s
226 -4.193629 9 C pz 194 -4.113379 8 C s
165 3.838169 7 C s 39 -3.703451 2 N s
252 -3.670533 10 C s 107 3.160887 5 C s
195 3.072656 8 C px 224 -3.080435 9 C px
Vector 233 Occ=0.000000D+00 E= 1.761621D+00
MO Center= 5.9D-01, 8.0D-01, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.192734 2 N s 226 2.477600 9 C pz
196 1.973496 8 C py 194 -1.947669 8 C s
110 1.919433 5 C pz 225 1.894935 9 C py
108 1.657528 5 C px 224 1.658152 9 C px
343 -1.633592 13 O s 255 1.566661 10 C pz
Vector 234 Occ=0.000000D+00 E= 1.766381D+00
MO Center= 5.0D-01, -5.7D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.139693 2 N s 226 7.531659 9 C pz
110 5.137749 5 C pz 136 -5.027511 6 C s
252 4.818524 10 C s 224 4.726493 9 C px
42 4.610067 2 N pz 107 -4.220146 5 C s
195 -3.730501 8 C px 197 -3.420853 8 C pz
Vector 235 Occ=0.000000D+00 E= 1.784347D+00
MO Center= 2.4D-01, -8.3D-02, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -15.554088 9 C s 194 14.744116 8 C s
252 13.130435 10 C s 225 -10.342097 9 C py
281 -9.993726 11 N s 39 9.314781 2 N s
107 -8.666689 5 C s 197 -8.282181 8 C pz
224 8.212180 9 C px 109 8.146224 5 C py
Vector 236 Occ=0.000000D+00 E= 1.796508D+00
MO Center= 6.1D-01, -9.2D-02, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.410722 11 N s 281 -7.566180 11 N s
136 -5.740517 6 C s 252 -4.765438 10 C s
111 -4.334250 5 C s 109 4.076234 5 C py
314 -4.078262 12 O s 39 4.003823 2 N s
343 -3.900373 13 O s 225 -3.761915 9 C py
Vector 237 Occ=0.000000D+00 E= 1.834210D+00
MO Center= -3.1D-01, -3.7D-01, -6.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.026260 2 N s 252 -14.025259 10 C s
225 -8.037268 9 C py 110 7.934575 5 C pz
226 -7.447966 9 C pz 255 -6.913448 10 C pz
223 5.275314 9 C s 42 4.583959 2 N pz
109 4.297517 5 C py 108 4.214118 5 C px
Vector 238 Occ=0.000000D+00 E= 1.862511D+00
MO Center= -1.4D-01, 8.2D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.288326 9 C py 165 5.158855 7 C s
285 4.497508 11 N s 136 -4.098893 6 C s
227 -3.871197 9 C s 168 -3.838864 7 C pz
196 3.678430 8 C py 255 3.576985 10 C pz
153 -3.536815 6 C dyy 194 -3.417193 8 C s
Vector 239 Occ=0.000000D+00 E= 1.900044D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116614 2 N s 107 -1.610625 5 C s
136 1.383009 6 C s 252 1.386058 10 C s
223 -1.211174 9 C s 53 -1.169906 2 N dxx
111 1.152433 5 C s 154 1.070520 6 C dyz
165 -0.987354 7 C s 124 -0.942140 5 C dyy
Vector 240 Occ=0.000000D+00 E= 1.903273D+00
MO Center= 3.4D-02, 2.8D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.571632 2 N s 252 8.603191 10 C s
107 -8.402916 5 C s 223 -6.515535 9 C s
136 6.337081 6 C s 111 5.020015 5 C s
165 -4.520332 7 C s 281 -4.280889 11 N s
285 3.406608 11 N s 122 3.315588 5 C dxy
Vector 241 Occ=0.000000D+00 E= 1.929214D+00
MO Center= -3.9D-01, -1.9D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.838777 2 N s 111 6.590637 5 C s
107 -5.002137 5 C s 252 4.720365 10 C s
169 -4.156877 7 C s 226 4.080865 9 C pz
138 -3.304194 6 C py 122 3.116381 5 C dxy
35 -2.852176 2 N s 136 2.742831 6 C s
Vector 242 Occ=0.000000D+00 E= 1.956217D+00
MO Center= 9.6D-01, 3.8D-01, 1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.920402 10 C s 295 -0.907137 11 N dxx
299 -0.883147 11 N dyz 39 0.744787 2 N s
213 0.732446 8 C dzz 326 -0.731836 12 O dxz
226 0.718981 9 C pz 209 -0.692626 8 C dxy
355 0.680404 13 O dxz 383 -0.677768 14 O dxy
Vector 243 Occ=0.000000D+00 E= 1.986556D+00
MO Center= 3.3D-01, 5.8D-01, 7.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.431126 7 C s 252 -9.368261 10 C s
136 -8.338089 6 C s 107 7.292998 5 C s
223 7.179289 9 C s 281 -5.957600 11 N s
197 4.775587 8 C pz 190 -4.349222 8 C s
167 -4.318599 7 C py 269 -4.334740 10 C dyy
Vector 244 Occ=0.000000D+00 E= 2.073339D+00
MO Center= -1.1D-01, -2.0D-01, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.953134 2 N s 252 -5.895364 10 C s
68 -4.247873 3 O s 43 -4.101984 2 N s
111 3.274275 5 C s 110 3.105760 5 C pz
399 -2.907008 16 H s 182 2.892531 7 C dyy
41 2.770870 2 N py 107 2.710765 5 C s
Vector 245 Occ=0.000000D+00 E= 2.076983D+00
MO Center= -1.2D+00, -8.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.363747 2 N dxy 25 1.216375 1 O dxy
57 -1.194682 2 N dyz 28 -0.762537 1 O dyz
125 0.761994 5 C dyz 151 -0.736121 6 C dxy
53 -0.663560 2 N dxx 121 0.663688 5 C dxx
56 0.655550 2 N dyy 26 0.635792 1 O dxz
Vector 246 Occ=0.000000D+00 E= 2.099040D+00
MO Center= -7.4D-01, -8.0D-02, -1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 5.776770 15 H s 126 5.143274 5 C dzz
269 -4.655756 10 C dyy 409 4.505204 17 H s
39 4.420364 2 N s 68 -4.410190 3 O s
223 4.340050 9 C s 123 4.089443 5 C dxz
125 4.080882 5 C dyz 132 -4.070031 6 C s
Vector 247 Occ=0.000000D+00 E= 2.106243D+00
MO Center= -5.6D-01, 4.2D-01, -5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 5.757964 15 H s 281 5.427579 11 N s
182 5.340300 7 C dyy 399 -5.223034 16 H s
161 4.474460 7 C s 132 -4.221771 6 C s
43 4.004647 2 N s 152 -3.698061 6 C dxz
223 3.628758 9 C s 227 -3.518832 9 C s
Vector 248 Occ=0.000000D+00 E= 2.135510D+00
MO Center= 1.2D+00, -2.6D-01, 1.5D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.495635 11 N dxy 299 -1.439604 11 N dyz
325 1.269398 12 O dxy 237 -1.026291 9 C dxx
339 0.951147 13 O s 298 0.944745 11 N dyy
310 -0.902166 12 O s 295 -0.875037 11 N dxx
241 -0.847613 9 C dyz 242 0.820431 9 C dzz
Vector 249 Occ=0.000000D+00 E= 2.186948D+00
MO Center= 1.3D+00, -4.5D-01, 1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 1.358028 9 C dyz 326 1.229143 12 O dxz
209 -1.211534 8 C dxy 300 -1.216789 11 N dzz
295 1.169550 11 N dxx 39 0.958437 2 N s
238 -0.931565 9 C dxy 297 0.921056 11 N dxz
252 -0.887141 10 C s 310 0.873138 12 O s
Vector 250 Occ=0.000000D+00 E= 2.194645D+00
MO Center= 6.9D-01, -3.9D-01, 6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.148039 10 C s 223 -5.624538 9 C s
409 5.209067 17 H s 269 -4.972101 10 C dyy
39 -4.919804 2 N s 125 4.457821 5 C dyz
107 -4.249215 5 C s 136 3.843017 6 C s
110 -3.511506 5 C pz 154 3.350336 6 C dyz
Vector 251 Occ=0.000000D+00 E= 2.202081D+00
MO Center= -1.9D-01, -2.5D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.423523 11 N s 111 6.647673 5 C s
39 6.007536 2 N s 89 -4.304065 4 H s
223 3.876755 9 C s 43 -3.734827 2 N s
229 3.044055 9 C py 285 2.993823 11 N s
295 -2.999203 11 N dxx 169 -2.919011 7 C s
Vector 252 Occ=0.000000D+00 E= 2.232405D+00
MO Center= -4.0D-01, -6.6D-02, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.045780 2 N s 111 6.703114 5 C s
68 -6.454109 3 O s 89 5.402970 4 H s
194 4.558019 8 C s 285 4.491782 11 N s
227 -3.330993 9 C s 110 3.218327 5 C pz
169 -3.189903 7 C s 225 -3.121016 9 C py
Vector 253 Occ=0.000000D+00 E= 2.338771D+00
MO Center= -1.3D+00, -2.4D-02, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.163656 3 O s 111 8.274648 5 C s
252 7.772008 10 C s 41 -6.345436 2 N py
389 5.583550 15 H s 399 -5.165542 16 H s
182 5.093329 7 C dyy 169 -5.039706 7 C s
72 -4.889270 3 O s 109 4.670733 5 C py
Vector 254 Occ=0.000000D+00 E= 2.389641D+00
MO Center= -3.3D-01, -3.2D-02, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.346745 6 C s 111 -7.311438 5 C s
165 -7.151311 7 C s 399 -6.420892 16 H s
154 5.893308 6 C dyz 10 5.475542 1 O s
109 -5.477735 5 C py 182 5.371521 7 C dyy
389 5.326483 15 H s 241 -5.145997 9 C dyz
Vector 255 Occ=0.000000D+00 E= 2.415622D+00
MO Center= -8.7D-01, -8.5D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.863871 5 C s 10 7.607332 1 O s
169 -6.142865 7 C s 43 5.545585 2 N s
72 -5.555665 3 O s 68 4.341324 3 O s
41 3.672287 2 N py 12 3.648201 1 O py
142 3.487124 6 C py 252 -3.447133 10 C s
Vector 256 Occ=0.000000D+00 E= 2.428607D+00
MO Center= 1.5D+00, -7.9D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.064611 12 O s 339 -5.489135 13 O s
282 -4.394421 11 N px 311 -3.284129 12 O px
284 2.723849 11 N pz 314 2.507649 12 O s
343 -2.206654 13 O s 342 2.192113 13 O pz
341 -1.906272 13 O py 111 1.730966 5 C s
Vector 257 Occ=0.000000D+00 E= 2.484546D+00
MO Center= 2.2D-01, -4.7D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.084100 9 C s 368 4.667026 14 O s
136 -4.436820 6 C s 285 -4.316678 11 N s
310 -3.765581 12 O s 107 3.569867 5 C s
339 -3.565533 13 O s 197 -3.197023 8 C pz
228 3.006622 9 C px 230 2.900958 9 C pz
Vector 258 Occ=0.000000D+00 E= 2.491491D+00
MO Center= -1.2D+00, -4.1D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.199421 5 C s 165 3.757782 7 C s
154 -3.546869 6 C dyz 39 -3.435703 2 N s
248 -3.332592 10 C s 43 -3.260061 2 N s
194 -3.131967 8 C s 136 -2.972920 6 C s
122 -2.854301 5 C dxy 125 -2.772392 5 C dyz
Vector 259 Occ=0.000000D+00 E= 2.515153D+00
MO Center= 6.7D-01, 7.1D-01, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.534055 14 O s 285 5.307362 11 N s
212 -4.291602 8 C dyz 223 -3.253209 9 C s
371 -3.248028 14 O pz 197 -3.128866 8 C pz
227 2.969862 9 C s 281 -2.662858 11 N s
190 -2.538729 8 C s 339 2.515087 13 O s
Vector 260 Occ=0.000000D+00 E= 2.537088D+00
MO Center= 2.3D-01, 6.2D-01, 9.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.312603 7 C s 165 -5.264110 7 C s
227 -4.799435 9 C s 339 4.697395 13 O s
368 4.703709 14 O s 281 -4.040792 11 N s
111 -3.527858 5 C s 197 -3.530924 8 C pz
285 3.101340 11 N s 210 -2.910760 8 C dxz
Vector 261 Occ=0.000000D+00 E= 2.540339D+00
MO Center= 6.3D-01, 6.3D-01, 8.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.262465 7 C s 165 -5.428935 7 C s
310 5.435332 12 O s 368 5.286003 14 O s
227 -5.193790 9 C s 281 -4.490267 11 N s
285 4.275627 11 N s 197 -3.467387 8 C pz
111 -3.259633 5 C s 223 -3.231965 9 C s
Vector 262 Occ=0.000000D+00 E= 2.571151D+00
MO Center= -1.2D-01, -1.1D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 5.891531 17 H s 269 -5.272176 10 C dyy
252 4.696659 10 C s 285 4.684602 11 N s
241 -4.540679 9 C dyz 39 -3.674845 2 N s
268 3.593415 10 C dxz 339 3.604145 13 O s
123 3.504771 5 C dxz 368 -3.315528 14 O s
Vector 263 Occ=0.000000D+00 E= 2.587457D+00
MO Center= 1.5D+00, -7.5D-01, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.875253 9 C s 285 10.027400 11 N s
111 -8.205048 5 C s 252 -8.116569 10 C s
169 5.345714 7 C s 368 -4.924557 14 O s
194 -3.994681 8 C s 314 -3.535714 12 O s
343 -3.403967 13 O s 226 -3.301280 9 C pz
Vector 264 Occ=0.000000D+00 E= 2.646375D+00
MO Center= -1.7D+00, 1.6D-01, -2.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.684534 2 N s 72 -7.693106 3 O s
136 -6.656324 6 C s 165 5.223996 7 C s
227 5.239096 9 C s 39 4.932478 2 N s
399 4.700260 16 H s 182 -3.991749 7 C dyy
154 -3.950502 6 C dyz 389 -3.860172 15 H s
Vector 265 Occ=0.000000D+00 E= 2.696398D+00
MO Center= -7.1D-01, 1.2D+00, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.874636 7 C px 104 0.811556 5 C px
164 0.659956 7 C pz 158 0.649779 7 C px
106 -0.616293 5 C pz 100 -0.571959 5 C px
151 0.489473 6 C dxy 160 -0.485762 7 C pz
133 -0.477833 6 C px 102 0.439103 5 C pz
Vector 266 Occ=0.000000D+00 E= 2.730600D+00
MO Center= -6.6D-01, 6.7D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.960389 6 C px 249 -0.735336 10 C px
135 -0.718794 6 C pz 129 -0.678675 6 C px
251 0.557922 10 C pz 245 0.522432 10 C px
131 0.508627 6 C pz 104 0.479376 5 C px
310 0.445829 12 O s 125 0.439141 5 C dyz
Vector 267 Occ=0.000000D+00 E= 2.773300D+00
MO Center= 1.2D-01, 3.2D-01, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.922466 13 O s 191 0.886379 8 C px
314 -0.689837 12 O s 220 0.683875 9 C px
193 -0.661698 8 C pz 249 -0.612596 10 C px
112 0.609049 5 C px 187 -0.593381 8 C px
257 -0.580717 10 C px 286 0.577427 11 N px
Vector 268 Occ=0.000000D+00 E= 2.829936D+00
MO Center= 3.4D-01, 5.0D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.135792 12 O s 286 -0.979239 11 N px
343 -0.874135 13 O s 39 -0.858515 2 N s
220 -0.836701 9 C px 288 0.821087 11 N pz
310 -0.810241 12 O s 339 0.795411 13 O s
191 0.783107 8 C px 225 0.749777 9 C py
Vector 269 Occ=0.000000D+00 E= 2.844964D+00
MO Center= -7.8D-01, 1.0D+00, -4.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.851928 9 C s 39 5.600270 2 N s
389 -4.412934 15 H s 223 -4.360377 9 C s
194 3.802350 8 C s 111 3.743394 5 C s
110 3.525646 5 C pz 165 -3.393863 7 C s
196 -3.122617 8 C py 197 -3.120838 8 C pz
Vector 270 Occ=0.000000D+00 E= 2.914433D+00
MO Center= -6.7D-02, 2.1D-01, 2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.927134 9 C s 252 6.601031 10 C s
14 -5.064030 1 O s 169 -4.969803 7 C s
254 4.939257 10 C py 223 -4.572600 9 C s
200 4.306865 8 C py 72 4.017586 3 O s
165 3.978975 7 C s 45 -3.917209 2 N py
Vector 271 Occ=0.000000D+00 E= 2.918378D+00
MO Center= -5.5D-01, 1.0D+00, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.436071 7 C s 252 6.589495 10 C s
39 -4.387040 2 N s 111 -4.103744 5 C s
227 -3.987227 9 C s 254 3.637190 10 C py
399 3.618564 16 H s 110 -3.434652 5 C pz
167 -2.923727 7 C py 107 -2.874496 5 C s
Vector 272 Occ=0.000000D+00 E= 2.978091D+00
MO Center= -3.5D-01, 7.4D-01, -6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.907237 5 C s 285 -0.624189 11 N s
227 -0.599813 9 C s 314 0.575351 12 O s
145 0.445276 6 C dxy 232 0.412939 9 C dxy
149 -0.406038 6 C dzz 165 -0.399804 7 C s
178 0.384397 7 C dzz 174 -0.380970 7 C dxy
Vector 273 Occ=0.000000D+00 E= 2.994052D+00
MO Center= -2.2D-01, 5.9D-01, 2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.014724 12 O s 282 0.962216 11 N px
343 0.963454 13 O s 339 0.922582 13 O s
314 -0.757833 12 O s 284 -0.699449 11 N pz
220 -0.610456 9 C px 104 -0.597636 5 C px
162 -0.587896 7 C px 311 0.571199 12 O px
Vector 274 Occ=0.000000D+00 E= 3.065098D+00
MO Center= -1.8D-01, 7.9D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.976707 13 O s 314 -2.466562 12 O s
286 1.718640 11 N px 339 -1.341104 13 O s
288 -1.190033 11 N pz 310 0.975358 12 O s
287 0.782351 11 N py 220 0.704108 9 C px
224 -0.601590 9 C px 222 -0.577382 9 C pz
Vector 275 Occ=0.000000D+00 E= 3.079632D+00
MO Center= -4.4D-01, 4.3D-01, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.483361 2 N s 72 -6.721026 3 O s
68 5.908208 3 O s 169 5.231138 7 C s
111 -4.665519 5 C s 310 -2.745619 12 O s
339 -2.658664 13 O s 143 -2.131979 6 C pz
314 2.137501 12 O s 10 1.931632 1 O s
Vector 276 Occ=0.000000D+00 E= 3.120167D+00
MO Center= -2.5D-01, 6.2D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.404859 14 O s 43 4.998281 2 N s
194 4.855618 8 C s 111 -4.714124 5 C s
72 -4.436369 3 O s 68 3.795552 3 O s
197 -2.911956 8 C pz 14 -2.396017 1 O s
285 -2.385472 11 N s 227 2.238257 9 C s
Vector 277 Occ=0.000000D+00 E= 3.138396D+00
MO Center= 9.1D-01, -9.6D-01, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.092477 5 C s 227 -13.369315 9 C s
339 -7.759956 13 O s 343 7.001198 13 O s
172 6.401266 7 C pz 43 -6.125518 2 N s
142 5.909250 6 C py 200 -5.870846 8 C py
310 -4.969617 12 O s 170 4.920222 7 C px
Vector 278 Occ=0.000000D+00 E= 3.143035D+00
MO Center= -1.3D+00, -7.2D-01, -2.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.162362 1 O s 10 -10.690558 1 O s
72 -10.369580 3 O s 169 8.383747 7 C s
45 8.204235 2 N py 68 8.240879 3 O s
227 -4.831812 9 C s 44 -4.296258 2 N px
285 4.071444 11 N s 111 -4.050312 5 C s
Vector 279 Occ=0.000000D+00 E= 3.144279D+00
MO Center= 1.9D+00, -9.8D-01, 1.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.936161 12 O s 343 -10.388264 13 O s
310 -9.477799 12 O s 339 7.606529 13 O s
286 -6.100123 11 N px 288 4.245591 11 N pz
227 -2.957846 9 C s 287 -2.719235 11 N py
324 2.402374 12 O dxx 327 2.359554 12 O dyy
Vector 280 Occ=0.000000D+00 E= 3.169492D+00
MO Center= 4.1D-01, 1.2D+00, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -13.226186 14 O s 165 12.702550 7 C s
252 -11.761610 10 C s 223 10.769640 9 C s
136 -8.391276 6 C s 107 6.969502 5 C s
197 6.323797 8 C pz 194 -6.060113 8 C s
254 -4.437419 10 C py 167 -4.322753 7 C py
Vector 281 Occ=0.000000D+00 E= 3.206382D+00
MO Center= 7.9D-02, 8.2D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.845291 9 C s 43 4.943830 2 N s
252 -3.709111 10 C s 169 3.506258 7 C s
227 -3.497953 9 C s 368 -3.389671 14 O s
14 -3.359644 1 O s 39 3.250388 2 N s
136 -3.149608 6 C s 254 -2.887911 10 C py
Vector 282 Occ=0.000000D+00 E= 3.208211D+00
MO Center= -8.4D-02, 1.9D-02, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.801447 12 O s 339 -2.730132 13 O s
314 -1.792953 12 O s 343 1.789074 13 O s
282 -1.071087 11 N px 261 0.837936 10 C dxy
267 -0.730675 10 C dxy 286 0.708637 11 N px
284 0.668005 11 N pz 288 -0.550499 11 N pz
Vector 283 Occ=0.000000D+00 E= 3.222094D+00
MO Center= -4.3D-01, 8.1D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.019286 3 O s 68 -3.948086 3 O s
45 -3.827404 2 N py 14 -3.765923 1 O s
227 -3.649195 9 C s 136 3.354874 6 C s
200 -2.605450 8 C py 44 2.461609 2 N px
43 -2.375645 2 N s 10 2.159663 1 O s
Vector 284 Occ=0.000000D+00 E= 3.230258D+00
MO Center= -2.4D-01, 9.4D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.311439 5 C s 194 4.050860 8 C s
368 3.324799 14 O s 252 -2.676102 10 C s
223 -2.480628 9 C s 285 2.413830 11 N s
39 2.389570 2 N s 196 -2.385662 8 C py
110 2.208638 5 C pz 169 -2.142895 7 C s
Vector 285 Occ=0.000000D+00 E= 3.234077D+00
MO Center= -2.3D-01, 1.1D+00, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.975610 8 C s 368 4.923732 14 O s
111 4.515202 5 C s 223 -3.762742 9 C s
285 3.420546 11 N s 252 -3.177853 10 C s
39 3.151798 2 N s 196 -3.090035 8 C py
197 -2.934834 8 C pz 225 -2.740988 9 C py
Vector 286 Occ=0.000000D+00 E= 3.246917D+00
MO Center= -5.1D-01, -2.8D-02, -7.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.150487 5 C s 43 -10.462728 2 N s
169 -10.253450 7 C s 142 6.760042 6 C py
14 6.694446 1 O s 10 -5.488771 1 O s
143 5.420488 6 C pz 172 4.514190 7 C pz
68 -4.092487 3 O s 227 -3.829785 9 C s
Vector 287 Occ=0.000000D+00 E= 3.265171D+00
MO Center= -3.8D-01, 6.7D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.910880 5 C s 368 -4.851743 14 O s
223 4.408811 9 C s 165 3.381266 7 C s
142 3.282812 6 C py 227 -3.248316 9 C s
136 -2.857961 6 C s 197 2.794072 8 C pz
171 -2.707285 7 C py 252 -2.596966 10 C s
Vector 288 Occ=0.000000D+00 E= 3.273438D+00
MO Center= -3.6D-01, 9.9D-01, 8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.211850 13 O s 310 1.121253 12 O s
282 -0.672495 11 N px 116 -0.668461 5 C dxy
122 0.623676 5 C dxy 145 0.555721 6 C dxy
202 -0.528407 8 C dxx 207 0.524375 8 C dzz
111 -0.517801 5 C s 151 -0.513642 6 C dxy
Vector 289 Occ=0.000000D+00 E= 3.327170D+00
MO Center= -3.0D-02, 8.0D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.373202 6 C s 169 -10.118663 7 C s
227 9.280631 9 C s 167 5.374219 7 C py
252 -5.181596 10 C s 107 -4.908655 5 C s
109 -4.869900 5 C py 138 -4.449519 6 C py
200 4.157707 8 C py 229 3.891540 9 C py
Vector 290 Occ=0.000000D+00 E= 3.350945D+00
MO Center= -1.6D-01, 1.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.638496 5 C s 252 -10.613129 10 C s
194 -9.746665 8 C s 165 6.374146 7 C s
223 6.180420 9 C s 254 -6.030116 10 C py
136 -5.378010 6 C s 285 4.549325 11 N s
110 3.869697 5 C pz 197 3.862823 8 C pz
Vector 291 Occ=0.000000D+00 E= 3.354862D+00
MO Center= -4.5D-02, 8.1D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 0.832089 8 C dxy 209 -0.699221 8 C dxy
224 -0.696051 9 C px 225 -0.676221 9 C py
226 0.670080 9 C pz 339 -0.658323 13 O s
197 -0.547966 8 C pz 212 0.522164 8 C dyz
310 0.504619 12 O s 204 0.487711 8 C dxz
Vector 292 Occ=0.000000D+00 E= 3.389482D+00
MO Center= -5.3D-01, 9.6D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.422212 7 C s 109 5.259043 5 C py
252 4.863987 10 C s 107 -3.855777 5 C s
255 -3.223245 10 C pz 111 -2.840954 5 C s
197 -2.827485 8 C pz 108 -2.712064 5 C px
142 -2.690082 6 C py 43 2.653749 2 N s
Vector 293 Occ=0.000000D+00 E= 3.397757D+00
MO Center= -6.6D-02, 6.5D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.635978 9 C s 111 -7.973837 5 C s
107 -7.748650 5 C s 194 7.059878 8 C s
136 5.684638 6 C s 165 -4.128565 7 C s
142 -3.767559 6 C py 138 -3.725522 6 C py
200 3.673851 8 C py 230 3.481089 9 C pz
Vector 294 Occ=0.000000D+00 E= 3.424605D+00
MO Center= -1.5D-01, 9.7D-01, 3.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.793333 13 O s 310 1.718060 12 O s
282 -0.813051 11 N px 212 0.788291 8 C dyz
122 -0.718755 5 C dxy 206 -0.684690 8 C dyz
208 0.664660 8 C dxx 343 0.646414 13 O s
284 0.637765 11 N pz 202 -0.619899 8 C dxx
Vector 295 Occ=0.000000D+00 E= 3.431787D+00
MO Center= -2.1D-01, 4.6D-01, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.899607 12 O s 339 -0.875868 13 O s
125 0.783977 5 C dyz 180 0.671171 7 C dxy
121 0.656231 5 C dxx 165 -0.609357 7 C s
238 -0.611981 9 C dxy 209 -0.602769 8 C dxy
119 -0.561874 5 C dyz 174 -0.554674 7 C dxy
Vector 296 Occ=0.000000D+00 E= 3.437874D+00
MO Center= -4.0D-01, 7.5D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.799548 7 C s 194 -3.359889 8 C s
107 -2.702153 5 C s 39 2.658654 2 N s
139 -2.364395 6 C pz 169 2.313826 7 C s
167 -2.194526 7 C py 227 -1.661099 9 C s
108 1.651303 5 C px 41 1.582952 2 N py
Vector 297 Occ=0.000000D+00 E= 3.478793D+00
MO Center= -2.4D-02, 5.9D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 17.419864 6 C s 165 -11.025694 7 C s
223 -9.855790 9 C s 107 -9.362444 5 C s
252 8.468977 10 C s 109 -6.141920 5 C py
194 5.995931 8 C s 254 5.875539 10 C py
43 -4.272700 2 N s 167 4.167091 7 C py
Vector 298 Occ=0.000000D+00 E= 3.484867D+00
MO Center= -3.0D-01, 7.1D-01, -8.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.964606 12 O s 339 -1.704264 13 O s
314 -0.898656 12 O s 343 0.695566 13 O s
282 -0.674780 11 N px 137 0.646496 6 C px
227 0.610202 9 C s 122 -0.589946 5 C dxy
181 0.573469 7 C dxz 232 -0.543919 9 C dxy
Vector 299 Occ=0.000000D+00 E= 3.499618D+00
MO Center= -4.6D-01, 6.7D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.804695 9 C s 169 -6.255334 7 C s
252 5.162504 10 C s 200 4.423185 8 C py
142 -3.710088 6 C py 170 -3.631434 7 C px
229 3.452351 9 C py 172 -3.414319 7 C pz
285 3.282556 11 N s 125 -3.233503 5 C dyz
Vector 300 Occ=0.000000D+00 E= 3.510045D+00
MO Center= -3.7D-01, 5.6D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.203632 12 O s 339 -1.999493 13 O s
282 -1.538570 11 N px 284 1.062592 11 N pz
154 -0.989300 6 C dyz 314 -0.928901 12 O s
122 0.765053 5 C dxy 343 0.764047 13 O s
123 0.710542 5 C dxz 311 -0.693143 12 O px
Vector 301 Occ=0.000000D+00 E= 3.564080D+00
MO Center= -3.2D-01, 5.3D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.055655 9 C s 194 7.354771 8 C s
165 -5.334645 7 C s 252 4.757024 10 C s
43 -3.751842 2 N s 111 3.098684 5 C s
227 -3.037127 9 C s 197 -2.986850 8 C pz
132 -2.846828 6 C s 389 2.826335 15 H s
Vector 302 Occ=0.000000D+00 E= 3.568697D+00
MO Center= -6.9D-02, 3.3D-02, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.275510 12 O s 343 -1.114849 13 O s
241 1.104867 9 C dyz 237 0.959204 9 C dxx
194 -0.892784 8 C s 267 0.875568 10 C dxy
210 -0.821081 8 C dxz 213 0.759546 8 C dzz
195 0.753305 8 C px 242 -0.689595 9 C dzz
Vector 303 Occ=0.000000D+00 E= 3.578501D+00
MO Center= -6.7D-02, 1.1D+00, 5.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.577116 10 C s 107 -8.623157 5 C s
223 -8.174067 9 C s 194 5.043244 8 C s
136 4.977327 6 C s 169 4.524642 7 C s
165 -4.021597 7 C s 227 -4.038193 9 C s
399 -3.952203 16 H s 254 3.773517 10 C py
Vector 304 Occ=0.000000D+00 E= 3.597950D+00
MO Center= -2.3D+00, -2.3D-01, -3.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.875496 4 H px 94 -0.672394 4 H pz
95 -0.512511 4 H px 111 0.458858 5 C s
228 0.439757 9 C px 97 0.392217 4 H pz
93 0.377442 4 H py 267 -0.372113 10 C dxy
169 -0.325533 7 C s 199 -0.320737 8 C px
Vector 305 Occ=0.000000D+00 E= 3.623054D+00
MO Center= -2.0D-01, 5.3D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.455153 8 C s 225 -1.152917 9 C py
266 -1.035978 10 C dxx 238 -1.028983 9 C dxy
209 -1.022691 8 C dxy 223 -0.980454 9 C s
165 -0.912060 7 C s 310 -0.911705 12 O s
125 -0.905247 5 C dyz 212 0.867487 8 C dyz
Vector 306 Occ=0.000000D+00 E= 3.628673D+00
MO Center= 2.1D-01, 2.7D-01, 4.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.356315 8 C s 225 -6.934863 9 C py
223 -6.134147 9 C s 165 -5.464317 7 C s
196 -4.350611 8 C py 136 3.866562 6 C s
169 3.678942 7 C s 197 -3.525347 8 C pz
254 3.492075 10 C py 409 3.206454 17 H s
Vector 307 Occ=0.000000D+00 E= 3.673134D+00
MO Center= -3.1D-01, 5.3D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.342495 11 N s 107 -3.907959 5 C s
111 -3.706386 5 C s 138 -2.999525 6 C py
225 2.645754 9 C py 194 -2.597979 8 C s
110 -2.566631 5 C pz 252 2.424117 10 C s
219 2.301513 9 C s 43 2.217604 2 N s
Vector 308 Occ=0.000000D+00 E= 3.698865D+00
MO Center= -1.1D+00, -2.9D-01, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.119371 2 N px 112 -1.036066 5 C px
343 -1.009844 13 O s 339 0.924665 13 O s
114 0.885772 5 C pz 38 -0.857663 2 N pz
267 -0.853626 10 C dxy 286 -0.844187 11 N px
314 0.834988 12 O s 32 -0.825352 2 N px
Vector 309 Occ=0.000000D+00 E= 3.754226D+00
MO Center= -4.6D-01, 4.7D-01, -3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.199526 10 C s 125 -2.778136 5 C dyz
285 -2.608751 11 N s 138 -2.555392 6 C py
197 -2.385960 8 C pz 41 -2.276446 2 N py
123 2.245658 5 C dxz 270 2.192263 10 C dyz
124 -2.101328 5 C dyy 180 2.023472 7 C dxy
Vector 310 Occ=0.000000D+00 E= 3.818395D+00
MO Center= -1.1D+00, 2.5D-01, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -15.170656 10 C s 223 14.829087 9 C s
165 14.697343 7 C s 136 -13.583578 6 C s
194 -13.476568 8 C s 107 12.667278 5 C s
254 -6.025039 10 C py 167 -5.601287 7 C py
110 5.325154 5 C pz 197 5.028639 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.832735D+00
MO Center= -6.3D-01, 6.4D-01, -4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.483216 8 C s 107 -12.577079 5 C s
223 -12.552262 9 C s 136 9.292561 6 C s
165 -8.399055 7 C s 252 8.356450 10 C s
225 -5.232183 9 C py 196 -4.792804 8 C py
154 -4.601705 6 C dyz 197 -4.307023 8 C pz
Vector 312 Occ=0.000000D+00 E= 3.844271D+00
MO Center= -1.3D+00, 2.2D+00, -5.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.708209 15 H px 395 -0.597183 15 H px
394 -0.525758 15 H pz 402 0.513823 16 H px
397 0.475883 15 H pz 150 -0.422736 6 C dxx
405 -0.412979 16 H px 404 -0.384417 16 H pz
144 0.363990 6 C dxx 148 0.363773 6 C dyz
Vector 313 Occ=0.000000D+00 E= 3.871559D+00
MO Center= 2.1D-01, -1.2D+00, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -0.852479 17 H px 339 -0.844941 13 O s
194 0.812341 8 C s 415 0.788740 17 H px
310 0.772128 12 O s 223 -0.724637 9 C s
282 -0.720926 11 N px 267 0.681015 10 C dxy
314 0.660148 12 O s 414 0.634068 17 H pz
Vector 314 Occ=0.000000D+00 E= 3.894639D+00
MO Center= -1.6D-01, 3.6D-01, -9.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.233386 10 C s 165 -5.160586 7 C s
107 -3.924874 5 C s 194 3.490001 8 C s
223 -3.495034 9 C s 136 3.322080 6 C s
169 -2.704294 7 C s 254 2.396560 10 C py
389 2.332016 15 H s 226 2.248774 9 C pz
Vector 315 Occ=0.000000D+00 E= 3.896447D+00
MO Center= -9.6D-01, 2.2D+00, -6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 0.775117 13 O s 402 0.695705 16 H px
314 -0.655146 12 O s 405 -0.646238 16 H px
180 0.531062 7 C dxy 392 -0.517461 15 H px
395 0.511759 15 H px 404 -0.510261 16 H pz
252 0.499493 10 C s 407 0.464682 16 H pz
Vector 316 Occ=0.000000D+00 E= 3.928674D+00
MO Center= -5.2D-01, 3.0D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.085396 10 C s 136 -3.797360 6 C s
223 -3.793144 9 C s 269 -3.594994 10 C dyy
409 3.537193 17 H s 169 3.492694 7 C s
109 2.986221 5 C py 248 -2.934098 10 C s
108 -2.543303 5 C px 41 -2.388006 2 N py
Vector 317 Occ=0.000000D+00 E= 3.957224D+00
MO Center= -6.8D-01, 8.0D-01, -4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.019209 6 C s 389 4.416151 15 H s
223 -3.822706 9 C s 132 -3.399871 6 C s
151 2.873480 6 C dxy 154 2.866922 6 C dyz
43 -2.667818 2 N s 109 -2.587246 5 C py
125 2.357438 5 C dyz 150 -2.332207 6 C dxx
Vector 318 Occ=0.000000D+00 E= 3.990647D+00
MO Center= -7.4D-01, 6.5D-03, -9.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.806049 7 C s 111 -3.342130 5 C s
43 3.274753 2 N s 165 -2.505059 7 C s
227 -2.465982 9 C s 136 2.419521 6 C s
399 -2.197156 16 H s 68 2.104628 3 O s
39 1.924335 2 N s 125 -1.862349 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.028417D+00
MO Center= -1.1D+00, 4.0D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.565896 5 C s 136 -10.740662 6 C s
165 10.100209 7 C s 252 -8.370383 10 C s
223 6.610087 9 C s 194 -6.052730 8 C s
132 4.172232 6 C s 161 -3.876563 7 C s
103 -3.458119 5 C s 167 -3.362132 7 C py
Vector 320 Occ=0.000000D+00 E= 4.033633D+00
MO Center= 5.7D-02, 6.5D-01, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.036688 7 C s 194 -4.455242 8 C s
182 -4.396306 7 C dyy 399 4.249608 16 H s
136 -4.082095 6 C s 227 -3.908534 9 C s
111 3.765648 5 C s 389 -3.771636 15 H s
154 -3.206288 6 C dyz 151 -2.974335 6 C dxy
Vector 321 Occ=0.000000D+00 E= 4.081945D+00
MO Center= -7.9D-01, 9.3D-02, -9.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.514460 10 C s 107 5.188369 5 C s
248 3.832744 10 C s 269 3.734057 10 C dyy
132 3.000476 6 C s 409 -2.995179 17 H s
126 -2.907334 5 C dzz 389 -2.852267 15 H s
103 -2.780378 5 C s 123 -2.522800 5 C dxz
Vector 322 Occ=0.000000D+00 E= 4.102888D+00
MO Center= -1.5D-01, 5.4D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.286523 6 C s 107 -3.175988 5 C s
169 2.591904 7 C s 269 2.332597 10 C dyy
409 -1.985568 17 H s 194 -1.946525 8 C s
248 1.940936 10 C s 239 -1.902965 9 C dxz
161 -1.861689 7 C s 219 -1.844743 9 C s
Vector 323 Occ=0.000000D+00 E= 4.135140D+00
MO Center= -3.6D-01, 3.7D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.772824 7 C s 136 5.493010 6 C s
194 4.805365 8 C s 169 4.368353 7 C s
190 -3.422946 8 C s 268 -3.392226 10 C dxz
248 -3.221577 10 C s 154 -3.158926 6 C dyz
124 3.093617 5 C dyy 39 -3.027791 2 N s
Vector 324 Occ=0.000000D+00 E= 4.172860D+00
MO Center= -1.5D-01, 3.6D-01, 2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.252066 9 C s 252 -5.227842 10 C s
389 -4.069029 15 H s 227 -3.884072 9 C s
151 -3.178790 6 C dxy 107 -3.124689 5 C s
399 2.883030 16 H s 154 -2.813786 6 C dyz
152 2.689060 6 C dxz 182 -2.676986 7 C dyy
Vector 325 Occ=0.000000D+00 E= 4.195510D+00
MO Center= 1.5D+00, -8.7D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.757659 7 C s 278 -1.604140 11 N px
314 1.587116 12 O s 310 1.487715 12 O s
111 1.462108 5 C s 311 -1.469253 12 O px
343 -1.449611 13 O s 339 -1.405653 13 O s
194 -1.377395 8 C s 223 1.348947 9 C s
Vector 326 Occ=0.000000D+00 E= 4.206984D+00
MO Center= -6.9D-01, 9.0D-01, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.115943 7 C s 107 -4.007063 5 C s
169 -3.949277 7 C s 109 -3.558118 5 C py
168 -3.427352 7 C pz 139 -3.403332 6 C pz
194 -3.367727 8 C s 111 3.237873 5 C s
196 3.253061 8 C py 138 -3.035714 6 C py
Vector 327 Occ=0.000000D+00 E= 4.235653D+00
MO Center= -1.1D+00, 1.1D+00, -7.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -6.379328 7 C s 136 6.314470 6 C s
111 6.020890 5 C s 125 -3.281058 5 C dyz
154 -2.927989 6 C dyz 122 -2.849664 5 C dxy
39 -2.789589 2 N s 139 2.745554 6 C pz
165 -2.731850 7 C s 72 2.689872 3 O s
Vector 328 Occ=0.000000D+00 E= 4.336861D+00
MO Center= -4.9D-01, -1.3D-01, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 6.127571 5 C py 255 -6.062773 10 C pz
225 -6.031160 9 C py 169 5.843040 7 C s
196 -5.367113 8 C py 253 -5.307698 10 C px
138 4.956573 6 C py 168 4.957816 7 C pz
139 4.916363 6 C pz 107 -4.623464 5 C s
Vector 329 Occ=0.000000D+00 E= 4.378303D+00
MO Center= 2.4D-02, 6.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.582839 9 C s 241 -7.568712 9 C dyz
194 -6.672213 8 C s 209 -5.244448 8 C dxy
211 4.456251 8 C dyy 268 4.475849 10 C dxz
136 -4.416753 6 C s 132 4.318284 6 C s
181 -4.295168 7 C dxz 161 -4.261249 7 C s
Vector 330 Occ=0.000000D+00 E= 4.502572D+00
MO Center= -3.1D-01, 5.7D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 -4.144934 17 H s 389 3.922477 15 H s
252 3.777049 10 C s 194 3.127712 8 C s
107 -3.097941 5 C s 165 -3.078957 7 C s
269 2.964649 10 C dyy 241 2.540221 9 C dyz
151 2.323918 6 C dxy 152 -2.263092 6 C dxz
Vector 331 Occ=0.000000D+00 E= 4.585347D+00
MO Center= -1.3D-01, 3.5D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.117977 15 H s 399 -4.117048 16 H s
107 -3.659388 5 C s 111 -3.509210 5 C s
182 3.385197 7 C dyy 103 3.292189 5 C s
252 -3.153251 10 C s 151 2.857053 6 C dxy
152 -2.674342 6 C dxz 165 2.519799 7 C s
Vector 332 Occ=0.000000D+00 E= 4.683660D+00
MO Center= 1.4D-01, -4.5D-03, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.199553 5 C s 409 -3.829719 17 H s
269 3.581037 10 C dyy 103 -2.771512 5 C s
285 2.598939 11 N s 227 -2.497113 9 C s
248 2.509217 10 C s 126 -2.193027 5 C dzz
124 -2.033600 5 C dyy 43 -2.016277 2 N s
Vector 333 Occ=0.000000D+00 E= 4.705104D+00
MO Center= 1.3D+00, -7.5D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.039229 5 C s 169 -1.289486 7 C s
296 -1.257659 11 N dxy 290 1.090444 11 N dxy
103 -1.021280 5 C s 43 -0.921336 2 N s
124 -0.903428 5 C dyy 248 0.863992 10 C s
269 0.818579 10 C dyy 409 -0.810090 17 H s
Vector 334 Occ=0.000000D+00 E= 4.719795D+00
MO Center= -8.1D-01, -4.4D-02, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.658169 2 N s 43 -3.109936 2 N s
241 -2.715940 9 C dyz 132 2.068716 6 C s
136 -2.050997 6 C s 124 -1.972898 5 C dyy
248 1.950776 10 C s 123 -1.924250 5 C dxz
281 -1.874628 11 N s 103 -1.840321 5 C s
Vector 335 Occ=0.000000D+00 E= 4.724647D+00
MO Center= -1.4D+00, -4.6D-01, -2.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.926988 2 N dxx 52 -0.811337 2 N dzz
53 -0.773042 2 N dxx 51 0.705442 2 N dyz
122 -0.666202 5 C dxy 58 0.653871 2 N dzz
57 -0.649680 2 N dyz 49 0.396793 2 N dxz
69 -0.394565 3 O px 55 -0.391687 2 N dxz
Vector 336 Occ=0.000000D+00 E= 4.730516D+00
MO Center= 1.0D+00, -4.2D-01, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.198653 9 C s 252 -4.858516 10 C s
281 4.820948 11 N s 194 -4.643015 8 C s
111 -4.392414 5 C s 107 2.884732 5 C s
224 -2.469038 9 C px 169 2.212999 7 C s
225 2.172011 9 C py 226 -2.076673 9 C pz
Vector 337 Occ=0.000000D+00 E= 4.759624D+00
MO Center= -1.3D+00, -5.1D-01, -2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.282692 2 N dxy 54 -1.218329 2 N dxy
51 -0.842170 2 N dyz 57 0.786087 2 N dyz
49 0.665967 2 N dxz 55 -0.640647 2 N dxz
50 0.596923 2 N dyy 56 -0.579049 2 N dyy
121 -0.537865 5 C dxx 125 -0.537661 5 C dyz
Vector 338 Occ=0.000000D+00 E= 4.793860D+00
MO Center= -2.1D+00, 6.0D-02, -2.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.086517 3 O px 61 -0.876313 3 O px
67 -0.835585 3 O pz 69 -0.686233 3 O px
63 0.673152 3 O pz 71 0.515064 3 O pz
66 0.467950 3 O py 62 -0.376773 3 O py
73 0.355804 3 O px 122 0.327187 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.847606D+00
MO Center= -7.8D-01, -1.5D+00, -1.9D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.065265 1 O px 3 -0.860498 1 O px
9 -0.813974 1 O pz 11 -0.733825 1 O px
5 0.657512 1 O pz 44 -0.597862 2 N px
13 0.560992 1 O pz 112 0.543005 5 C px
15 0.465500 1 O px 46 0.465090 2 N pz
Vector 340 Occ=0.000000D+00 E= 4.848936D+00
MO Center= 4.5D-01, 5.8D-01, 8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.816248 9 C s 227 -3.448489 9 C s
200 -2.473063 8 C py 111 2.319729 5 C s
252 -2.159868 10 C s 165 1.974208 7 C s
194 -1.864336 8 C s 169 1.829750 7 C s
239 1.837382 9 C dxz 225 1.806000 9 C py
Vector 341 Occ=0.000000D+00 E= 4.849966D+00
MO Center= 1.4D+00, -9.4D-01, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.209184 9 C s 227 -1.186707 9 C s
343 -1.134231 13 O s 299 1.074312 11 N dyz
200 -0.915380 8 C py 314 0.911839 12 O s
111 0.870566 5 C s 230 -0.823149 9 C pz
278 0.812116 11 N px 295 0.774322 11 N dxx
Vector 342 Occ=0.000000D+00 E= 4.867566D+00
MO Center= 1.5D+00, -8.6D-01, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.582805 10 C s 227 2.691402 9 C s
107 -2.391927 5 C s 226 2.280691 9 C pz
223 -1.943213 9 C s 225 1.934096 9 C py
241 1.680241 9 C dyz 110 -1.587559 5 C pz
254 1.512669 10 C py 255 1.506769 10 C pz
Vector 343 Occ=0.000000D+00 E= 4.885684D+00
MO Center= 1.8D+00, -1.2D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.215213 9 C s 338 -0.762496 13 O pz
308 0.725194 12 O py 309 0.694398 12 O pz
337 -0.676765 13 O py 200 0.663994 8 C py
111 -0.610064 5 C s 314 0.601564 12 O s
334 0.599615 13 O pz 304 -0.586199 12 O py
Vector 344 Occ=0.000000D+00 E= 4.926493D+00
MO Center= -9.4D-01, -1.2D+00, -1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.299896 9 C s 111 -2.812730 5 C s
14 2.321024 1 O s 269 2.073316 10 C dyy
409 -1.983463 17 H s 45 1.775445 2 N py
142 -1.694970 6 C py 43 -1.635361 2 N s
200 1.592772 8 C py 258 -1.560232 10 C py
Vector 345 Occ=0.000000D+00 E= 4.953670D+00
MO Center= 1.7D+00, -1.1D+00, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.538170 10 C s 227 -2.096492 9 C s
230 -2.051980 9 C pz 169 1.942774 7 C s
194 -1.870984 8 C s 259 1.768450 10 C pz
225 1.497123 9 C py 226 1.425624 9 C pz
114 -1.217479 5 C pz 196 1.057488 8 C py
Vector 346 Occ=0.000000D+00 E= 4.962178D+00
MO Center= 9.7D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.282486 9 C px 343 1.278701 13 O s
199 1.263861 8 C px 314 -1.206726 12 O s
365 -1.191594 14 O px 286 1.029838 11 N px
361 0.943076 14 O px 367 0.884884 14 O pz
369 0.861363 14 O px 201 -0.816692 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.979716D+00
MO Center= -3.4D-02, -8.2D-01, -5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.921615 7 C s 111 -2.227616 5 C s
136 -2.201735 6 C s 194 -1.896903 8 C s
45 1.810342 2 N py 14 1.757720 1 O s
250 -1.580681 10 C py 252 1.567071 10 C s
165 1.361337 7 C s 171 -1.361441 7 C py
Vector 348 Occ=0.000000D+00 E= 5.015310D+00
MO Center= -3.0D-01, 7.0D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.105519 7 C s 227 -2.969916 9 C s
125 2.662215 5 C dyz 270 -2.427067 10 C dyz
151 2.329818 6 C dxy 200 -2.270044 8 C py
105 2.104498 5 C py 154 2.016308 6 C dyz
182 2.007671 7 C dyy 252 -1.976972 10 C s
Vector 349 Occ=0.000000D+00 E= 5.044450D+00
MO Center= 6.1D-01, 3.7D-02, 8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.980281 11 N s 281 -5.086533 11 N s
343 -2.233405 13 O s 314 -2.197692 12 O s
111 -2.158708 5 C s 225 -2.100019 9 C py
224 1.998607 9 C px 194 1.969942 8 C s
252 1.940314 10 C s 132 -1.834774 6 C s
Vector 350 Occ=0.000000D+00 E= 5.065382D+00
MO Center= 2.8D-01, 5.8D-01, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.925596 11 N s 281 -4.695324 11 N s
252 3.432718 10 C s 223 -3.295630 9 C s
169 3.179091 7 C s 111 -3.020063 5 C s
165 -2.903534 7 C s 194 2.863051 8 C s
224 2.505914 9 C px 226 2.447157 9 C pz
Vector 351 Occ=0.000000D+00 E= 5.098761D+00
MO Center= 1.6D+00, -9.2D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.541012 11 N dyz 295 1.490915 11 N dxx
310 -1.282859 12 O s 339 1.266840 13 O s
336 1.027150 13 O px 282 0.996097 11 N px
300 -0.845109 11 N dzz 284 -0.761800 11 N pz
309 -0.764547 12 O pz 293 -0.714110 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.200634D+00
MO Center= -1.3D+00, -3.8D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.932824 2 N s 111 -5.557461 5 C s
169 4.866263 7 C s 285 3.181223 11 N s
110 2.965002 5 C pz 72 2.317960 3 O s
142 -2.325302 6 C py 143 -2.281536 6 C pz
281 -2.189462 11 N s 103 -2.009955 5 C s
Vector 353 Occ=0.000000D+00 E= 5.279116D+00
MO Center= -1.3D+00, -4.5D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.555324 2 N s 122 3.319339 5 C dxy
125 2.528163 5 C dyz 154 2.181628 6 C dyz
35 -2.073966 2 N s 54 -2.078544 2 N dxy
58 -2.054159 2 N dzz 124 -1.841605 5 C dyy
10 -1.662241 1 O s 285 1.656310 11 N s
Vector 354 Occ=0.000000D+00 E= 5.331909D+00
MO Center= 3.9D-01, 1.2D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.005801 9 C s 169 -4.185775 7 C s
196 -4.038336 8 C py 200 3.729132 8 C py
225 -3.710633 9 C py 168 2.764579 7 C pz
212 2.535353 8 C dyz 166 2.414475 7 C px
172 -2.376314 7 C pz 138 2.204231 6 C py
Vector 355 Occ=0.000000D+00 E= 5.378166D+00
MO Center= -1.1D+00, -2.4D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.584168 2 N s 72 -2.831911 3 O s
125 2.784343 5 C dyz 109 2.748152 5 C py
225 -2.648979 9 C py 136 -2.595753 6 C s
252 -2.560224 10 C s 110 2.470352 5 C pz
57 2.344483 2 N dyz 154 2.308579 6 C dyz
Vector 356 Occ=0.000000D+00 E= 5.452731D+00
MO Center= 1.5D+00, -8.7D-01, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.706234 11 N s 241 -3.046876 9 C dyz
297 2.726991 11 N dxz 219 -2.652647 9 C s
39 -2.445252 2 N s 285 -2.235098 11 N s
296 -2.239652 11 N dxy 227 -1.741231 9 C s
240 -1.673641 9 C dyy 242 -1.620670 9 C dzz
Vector 357 Occ=0.000000D+00 E= 5.664275D+00
MO Center= -1.8D+00, -1.5D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.973254 6 C s 124 2.770872 5 C dyy
169 2.757476 7 C s 132 -2.712086 6 C s
57 2.587314 2 N dyz 123 -2.215494 5 C dxz
125 2.092675 5 C dyz 55 -1.930413 2 N dxz
153 -1.615864 6 C dyy 227 -1.623318 9 C s
Vector 358 Occ=0.000000D+00 E= 5.970641D+00
MO Center= -1.7D+00, -2.1D-01, -2.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 2.778898 5 C dxy 169 2.288635 7 C s
39 -2.068372 2 N s 125 2.074416 5 C dyz
54 -1.940988 2 N dxy 111 -1.855889 5 C s
110 -1.807295 5 C pz 42 -1.557377 2 N pz
106 -1.473097 5 C pz 67 -1.406729 3 O pz
Vector 359 Occ=0.000000D+00 E= 6.064007D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.663989 11 N s 223 -2.208805 9 C s
252 2.069082 10 C s 277 -2.067086 11 N s
194 1.747193 8 C s 107 -1.659680 5 C s
295 -1.542267 11 N dxx 307 -1.444772 12 O px
165 -1.283976 7 C s 300 -1.230042 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.143842D+00
MO Center= -1.3D+00, -8.6D-01, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.010032 5 C s 37 1.816659 2 N py
169 -1.794099 7 C s 8 1.713839 1 O py
43 -1.318644 2 N s 57 -1.303918 2 N dyz
27 1.288828 1 O dyy 56 -1.248673 2 N dyy
248 -1.209733 10 C s 136 1.081612 6 C s
Vector 361 Occ=0.000000D+00 E= 6.195576D+00
MO Center= 6.5D-01, 1.4D+00, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.175045 7 C s 223 4.000144 9 C s
252 -3.671282 10 C s 136 -3.274559 6 C s
212 -2.990664 8 C dyz 194 -2.784370 8 C s
209 -2.541345 8 C dxy 241 -2.453045 9 C dyz
210 -2.415662 8 C dxz 399 -2.358487 16 H s
Vector 362 Occ=0.000000D+00 E= 6.248344D+00
MO Center= 1.9D+00, -1.2D+00, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.939263 11 N px 307 1.423673 12 O px
280 -1.376512 11 N pz 314 -1.262596 12 O s
343 1.240321 13 O s 324 -1.194106 12 O dxx
282 1.155134 11 N px 357 -1.113232 13 O dyz
338 -1.018590 13 O pz 339 0.924738 13 O s
Vector 363 Occ=0.000000D+00 E= 6.551414D+00
MO Center= -1.3D+00, -1.4D+00, -2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.858425 1 O dxx 23 -0.742130 1 O dzz
22 0.627739 1 O dyz 77 -0.474140 3 O dxy
80 0.444026 3 O dyz 24 -0.418559 1 O dxx
29 0.356304 1 O dzz 20 0.324389 1 O dxz
28 -0.309496 1 O dyz 76 0.247991 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.579596D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.934270 13 O dxy 349 0.910871 13 O dxz
321 0.681183 12 O dyy 323 -0.673081 12 O dzz
354 -0.459319 13 O dxy 355 -0.425335 13 O dxz
111 0.383922 5 C s 327 -0.333295 12 O dyy
329 0.323159 12 O dzz 169 -0.321178 7 C s
Vector 365 Occ=0.000000D+00 E= 6.629740D+00
MO Center= -2.0D+00, -2.0D-01, -2.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.088020 3 O dxy 78 0.663990 3 O dxz
83 -0.642844 3 O dxy 81 -0.625779 3 O dzz
19 0.530418 1 O dxy 79 0.431334 3 O dyy
80 -0.419451 3 O dyz 84 -0.389888 3 O dxz
23 -0.379192 1 O dzz 20 0.365104 1 O dxz
Vector 366 Occ=0.000000D+00 E= 6.640739D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.217056 12 O dyz 282 0.876329 11 N px
339 0.729112 13 O s 348 -0.729763 13 O dxy
310 -0.718716 12 O s 328 -0.626541 12 O dyz
284 -0.617532 11 N pz 351 -0.574146 13 O dyz
347 0.536203 13 O dxx 354 0.535845 13 O dxy
Vector 367 Occ=0.000000D+00 E= 6.656471D+00
MO Center= -4.9D-01, -1.6D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.504345 9 C s 227 2.206299 9 C s
194 -1.831436 8 C s 20 1.599875 1 O dxz
252 -1.365445 10 C s 165 1.307268 7 C s
43 -1.246391 2 N s 169 -1.174881 7 C s
225 1.152599 9 C py 196 1.064865 8 C py
Vector 368 Occ=0.000000D+00 E= 6.679032D+00
MO Center= -1.7D+00, 2.5D-01, -2.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.876414 3 O dxx 80 0.782453 3 O dyz
81 -0.637123 3 O dzz 82 -0.568004 3 O dxx
86 -0.503075 3 O dyz 87 0.410921 3 O dzz
380 0.366165 14 O dyz 343 0.328902 13 O s
377 -0.326501 14 O dxy 314 -0.295962 12 O s
Vector 369 Occ=0.000000D+00 E= 6.689419D+00
MO Center= 5.8D-01, 1.4D+00, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -0.960511 14 O dyz 377 0.880911 14 O dxy
343 -0.678414 13 O s 376 -0.669046 14 O dxx
314 0.550868 12 O s 286 -0.533496 11 N px
386 0.510311 14 O dyz 379 0.481655 14 O dyy
383 -0.469765 14 O dxy 288 0.385834 11 N pz
Vector 370 Occ=0.000000D+00 E= 6.694806D+00
MO Center= 1.4D+00, -1.1D+00, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.324507 10 C s 226 2.813455 9 C pz
285 -2.276693 11 N s 196 1.912117 8 C py
225 1.887224 9 C py 194 -1.709893 8 C s
169 -1.686175 7 C s 227 1.519131 9 C s
255 1.463134 10 C pz 136 -1.408320 6 C s
Vector 371 Occ=0.000000D+00 E= 6.705601D+00
MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.133177 11 N s 225 2.542996 9 C py
223 -2.436790 9 C s 281 1.487737 11 N s
252 1.436080 10 C s 194 -1.224190 8 C s
224 -1.148649 9 C px 196 1.115563 8 C py
322 1.108181 12 O dyz 229 0.994744 9 C py
Vector 372 Occ=0.000000D+00 E= 6.776879D+00
MO Center= 1.7D+00, -1.2D+00, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.927024 12 O dxy 320 0.870754 12 O dxz
352 -0.668706 13 O dzz 325 -0.662556 12 O dxy
350 0.650292 13 O dyy 326 -0.639160 12 O dxz
358 0.474505 13 O dzz 356 -0.465555 13 O dyy
296 -0.450702 11 N dxy 348 0.339922 13 O dxy
Vector 373 Occ=0.000000D+00 E= 6.782928D+00
MO Center= -1.0D+00, -1.4D+00, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.151767 1 O dxy 22 -0.829094 1 O dyz
25 -0.793608 1 O dxy 28 0.568738 1 O dyz
20 0.543099 1 O dxz 21 0.543899 1 O dyy
77 -0.489553 3 O dxy 27 -0.379235 1 O dyy
26 -0.375704 1 O dxz 54 -0.354660 2 N dxy
Vector 374 Occ=0.000000D+00 E= 6.790818D+00
MO Center= 9.5D-01, 1.3D+00, 2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.197655 10 C s 226 1.915263 9 C pz
209 -1.754025 8 C dxy 241 -1.594638 9 C dyz
227 1.576429 9 C s 169 -1.443795 7 C s
225 1.447890 9 C py 194 -1.414192 8 C s
212 -1.341779 8 C dyz 255 1.324389 10 C pz
Vector 375 Occ=0.000000D+00 E= 6.830934D+00
MO Center= -1.3D+00, -6.5D-01, -2.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.150744 10 C s 39 2.061177 2 N s
223 1.729308 9 C s 43 1.258957 2 N s
110 1.090943 5 C pz 226 -1.079030 9 C pz
255 -1.063173 10 C pz 136 -1.050500 6 C s
254 -0.956224 10 C py 19 0.831213 1 O dxy
Vector 376 Occ=0.000000D+00 E= 6.845389D+00
MO Center= 1.6D+00, -1.1D+00, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.580090 10 C s 223 -1.054168 9 C s
39 -0.950970 2 N s 319 0.906727 12 O dxy
107 -0.899519 5 C s 169 -0.892558 7 C s
320 0.778665 12 O dxz 124 0.733751 5 C dyy
110 -0.708096 5 C pz 254 0.701721 10 C py
Vector 377 Occ=0.000000D+00 E= 6.883246D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.947878 12 O dxz 349 0.925866 13 O dxz
319 0.909142 12 O dxy 282 -0.727004 11 N px
325 -0.606308 12 O dxy 348 -0.608846 13 O dxy
326 0.604503 12 O dxz 339 -0.581146 13 O s
355 -0.578180 13 O dxz 310 0.572511 12 O s
Vector 378 Occ=0.000000D+00 E= 6.918158D+00
MO Center= 9.4D-01, 1.7D+00, 2.2D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 0.909002 14 O dxy 381 -0.909915 14 O dzz
378 0.747299 14 O dxz 387 0.666748 14 O dzz
383 -0.661937 14 O dxy 376 0.645737 14 O dxx
384 -0.544418 14 O dxz 382 -0.471606 14 O dxx
209 -0.465471 8 C dxy 213 0.449109 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.034197D+00
MO Center= -9.7D-01, -7.3D-01, -1.7D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.871595 2 N s 110 1.845490 5 C pz
42 1.482507 2 N pz 136 -1.471602 6 C s
109 1.348252 5 C py 126 -1.102135 5 C dzz
165 1.011835 7 C s 22 0.979203 1 O dyz
111 0.953262 5 C s 78 0.945391 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.055214D+00
MO Center= 1.2D+00, -1.1D+00, 9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.363752 5 C s 169 -2.470511 7 C s
252 1.987472 10 C s 39 -1.892430 2 N s
223 -1.864750 9 C s 255 1.316759 10 C pz
285 -1.218509 11 N s 225 1.190254 9 C py
109 -1.170775 5 C py 142 1.044639 6 C py
Vector 381 Occ=0.000000D+00 E= 7.122564D+00
MO Center= -1.8D+00, -6.6D-02, -2.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.423740 3 O s 72 -2.649142 3 O s
136 -2.637147 6 C s 43 2.480838 2 N s
109 2.395628 5 C py 89 -2.039201 4 H s
252 1.983926 10 C s 70 -1.935208 3 O py
41 -1.865558 2 N py 40 1.773222 2 N px
Vector 382 Occ=0.000000D+00 E= 7.174759D+00
MO Center= 7.1D-01, 1.6D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.224969 7 C s 212 2.007905 8 C dyz
223 1.982902 9 C s 68 -1.786728 3 O s
165 -1.725829 7 C s 227 -1.368186 9 C s
210 -1.268218 8 C dxz 241 1.199683 9 C dyz
380 -1.115145 14 O dyz 386 1.078288 14 O dyz
Vector 383 Occ=0.000000D+00 E= 7.213870D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -3.647045 13 O s 310 3.543847 12 O s
282 -2.284296 11 N px 284 1.643274 11 N pz
311 -1.502507 12 O px 351 -1.228139 13 O dyz
342 1.150514 13 O pz 283 -1.055466 11 N py
341 -1.032186 13 O py 357 0.985288 13 O dyz
Vector 384 Occ=0.000000D+00 E= 7.247024D+00
MO Center= -1.9D+00, -2.8D-01, -2.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.053944 5 C s 10 1.887563 1 O s
227 -1.552948 9 C s 169 -1.392136 7 C s
83 -1.298181 3 O dxy 86 -1.295492 3 O dyz
35 -1.210139 2 N s 80 1.200809 3 O dyz
71 1.192958 3 O pz 77 1.138678 3 O dxy
Vector 385 Occ=0.000000D+00 E= 7.261784D+00
MO Center= -1.2D+00, -7.8D-01, -2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.968749 1 O s 41 4.117327 2 N py
252 -3.775451 10 C s 109 -2.570516 5 C py
12 2.162282 1 O py 108 2.091537 5 C px
72 -1.914629 3 O s 40 -1.521416 2 N px
71 -1.496594 3 O pz 223 1.421647 9 C s
Vector 386 Occ=0.000000D+00 E= 7.279284D+00
MO Center= 8.9D-01, 1.6D+00, 2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.167403 14 O s 165 -6.057914 7 C s
223 -5.714510 9 C s 194 4.730642 8 C s
197 -4.601752 8 C pz 136 4.001082 6 C s
252 3.869921 10 C s 213 -3.113053 8 C dzz
371 -2.908539 14 O pz 190 -2.847261 8 C s
Vector 387 Occ=0.000000D+00 E= 7.292611D+00
MO Center= 1.7D+00, -1.2D+00, 1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.247500 11 N s 227 -4.018969 9 C s
310 3.261992 12 O s 339 3.198069 13 O s
230 -2.701922 9 C pz 228 -2.659648 9 C px
169 2.579898 7 C s 226 -2.003773 9 C pz
224 -1.943093 9 C px 277 -1.899576 11 N s
Vector 388 Occ=0.000000D+00 E= 8.499240D+00
MO Center= -5.2D-01, 7.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.874855 5 C s 132 4.202506 6 C s
107 4.124084 5 C s 169 -3.815468 7 C s
248 3.265351 10 C s 43 -2.954817 2 N s
161 2.939660 7 C s 103 2.923631 5 C s
223 2.456031 9 C s 165 2.429709 7 C s
Vector 389 Occ=0.000000D+00 E= 8.557172D+00
MO Center= -1.7D-01, 5.0D-01, 5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.057555 10 C s 223 3.714230 9 C s
161 -3.507844 7 C s 219 2.754034 9 C s
132 -2.715077 6 C s 285 -2.509887 11 N s
136 -2.418474 6 C s 252 2.357114 10 C s
165 -2.316510 7 C s 111 2.165908 5 C s
Vector 390 Occ=0.000000D+00 E= 8.635926D+00
MO Center= 2.5D-02, 7.2D-01, 4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -4.255717 8 C s 107 3.888079 5 C s
194 -3.556538 8 C s 285 3.450626 11 N s
103 3.143073 5 C s 169 3.064546 7 C s
219 -2.992830 9 C s 223 -2.988487 9 C s
111 -2.559648 5 C s 161 -2.096486 7 C s
Vector 391 Occ=0.000000D+00 E= 8.760679D+00
MO Center= -1.6D-01, 7.1D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.364712 8 C s 107 6.060247 5 C s
190 3.578351 8 C s 103 3.255346 5 C s
165 -2.846184 7 C s 223 -2.508647 9 C s
252 -2.467107 10 C s 213 -2.181856 8 C dzz
136 -2.143623 6 C s 126 -2.027579 5 C dzz
Vector 392 Occ=0.000000D+00 E= 8.803242D+00
MO Center= -2.7D-01, 7.6D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.604214 7 C s 165 -5.397987 7 C s
136 5.329843 6 C s 227 -5.295457 9 C s
223 5.067360 9 C s 252 -4.494177 10 C s
132 2.916740 6 C s 161 -2.850309 7 C s
219 2.763981 9 C s 200 -2.599836 8 C py
Vector 393 Occ=0.000000D+00 E= 8.904887D+00
MO Center= -1.7D-01, 6.0D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.597018 10 C s 223 7.108142 9 C s
194 -6.829199 8 C s 165 6.712962 7 C s
107 6.387047 5 C s 136 -6.409286 6 C s
248 -2.427439 10 C s 132 -2.171661 6 C s
161 2.169050 7 C s 219 2.128909 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256677D+01
MO Center= 7.2D-01, -7.9D-01, 5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.793674 11 N s 281 5.726873 11 N s
39 -3.915128 2 N s 35 -3.673695 2 N s
289 -2.705048 11 N dxx 292 -2.708532 11 N dyy
294 -2.709114 11 N dzz 298 -2.198691 11 N dyy
300 -2.169497 11 N dzz 295 -2.129097 11 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258912D+01
MO Center= -4.9D-01, -6.5D-01, -1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.617988 2 N s 111 6.160546 5 C s
35 5.557361 2 N s 169 -3.848905 7 C s
277 3.759805 11 N s 281 3.743424 11 N s
47 -2.709466 2 N dxx 50 -2.698541 2 N dyy
52 -2.708446 2 N dzz 53 -2.322158 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.761038D+01
MO Center= 9.7D-01, -1.0D+00, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.012336 7 C s 335 -4.680591 13 O s
306 -4.559768 12 O s 339 -4.364373 13 O s
310 -4.250957 12 O s 43 4.208096 2 N s
227 -3.640525 9 C s 64 3.182069 3 O s
285 -3.014704 11 N s 72 -2.980538 3 O s
Vector 397 Occ=0.000000D+00 E= 1.764903D+01
MO Center= -8.6D-01, -4.2D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.827650 5 C s 43 -7.481214 2 N s
227 -7.342009 9 C s 72 5.675718 3 O s
64 -5.416342 3 O s 68 -5.276663 3 O s
142 4.587992 6 C py 172 4.123064 7 C pz
169 -4.083655 7 C s 143 3.886532 6 C pz
Vector 398 Occ=0.000000D+00 E= 1.768815D+01
MO Center= 8.3D-01, 1.7D+00, 2.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.098091 14 O s 364 7.246749 14 O s
223 -4.494756 9 C s 111 3.797508 5 C s
194 3.743414 8 C s 165 -3.532695 7 C s
376 -3.235271 14 O dxx 379 -3.229952 14 O dyy
381 -3.245549 14 O dzz 197 -2.931856 8 C pz
Vector 399 Occ=0.000000D+00 E= 1.774243D+01
MO Center= -1.4D+00, -1.2D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.124174 1 O s 10 -7.046974 1 O s
6 -6.265167 1 O s 72 -5.566780 3 O s
45 4.971784 2 N py 68 4.444802 3 O s
64 3.858843 3 O s 227 -3.402769 9 C s
169 3.248167 7 C s 43 -2.901374 2 N s
Vector 400 Occ=0.000000D+00 E= 1.777476D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.883498 12 O s 343 -5.796774 13 O s
310 -5.679382 12 O s 339 5.555460 13 O s
306 -5.345411 12 O s 335 5.223628 13 O s
286 -3.086010 11 N px 318 2.385573 12 O dxx
321 2.377367 12 O dyy 323 2.377967 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.467137D+01
MO Center= -2.9D-01, 1.1D+00, 2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.327311 5 C s 169 -6.271448 7 C s
165 4.341827 7 C s 223 4.175618 9 C s
161 3.629974 7 C s 132 3.300349 6 C s
107 3.261395 5 C s 285 -2.904702 11 N s
157 -2.698557 7 C s 190 2.655148 8 C s
Vector 402 Occ=0.000000D+00 E= 3.557937D+01
MO Center= -1.1D-01, 8.9D-01, 3.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.116524 7 C s 194 -5.636402 8 C s
169 -5.302458 7 C s 252 4.361338 10 C s
136 -3.938470 6 C s 227 3.461952 9 C s
190 -2.901303 8 C s 182 -2.525148 7 C dyy
186 2.533641 8 C s 248 2.482113 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564017D+01
MO Center= -4.0D-01, 6.7D-01, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.676920 7 C s 136 4.119958 6 C s
132 3.893434 6 C s 285 3.896708 11 N s
107 -3.861460 5 C s 248 -3.540975 10 C s
223 -3.225536 9 C s 111 -2.930897 5 C s
128 -2.797835 6 C s 227 -2.809026 9 C s
Vector 404 Occ=0.000000D+00 E= 3.569200D+01
MO Center= -9.7D-02, 1.0D+00, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -6.878399 9 C s 194 6.281179 8 C s
227 3.962202 9 C s 136 -3.798676 6 C s
161 3.124652 7 C s 132 -2.817078 6 C s
248 -2.819907 10 C s 190 2.798371 8 C s
186 -2.596381 8 C s 111 -2.545531 5 C s
Vector 405 Occ=0.000000D+00 E= 3.597530D+01
MO Center= -5.6D-01, 1.7D-01, -6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.160044 5 C s 103 5.084742 5 C s
99 -4.201157 5 C s 43 -3.315108 2 N s
124 -3.166317 5 C dyy 126 -3.167583 5 C dzz
121 -2.944699 5 C dxx 252 -2.663709 10 C s
115 -2.627625 5 C dxx 120 -2.585320 5 C dzz
Vector 406 Occ=0.000000D+00 E= 3.636876D+01
MO Center= 1.9D-01, 1.9D-01, 3.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.950329 9 C s 252 -5.994515 10 C s
194 -5.034801 8 C s 219 3.893545 9 C s
248 -3.750530 10 C s 169 3.126939 7 C s
215 -2.996233 9 C s 132 -2.781009 6 C s
244 2.616398 10 C s 165 2.588308 7 C s
Vector 407 Occ=0.000000D+00 E= 5.050348D+01
MO Center= -5.0D-01, -6.5D-01, -1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.148541 2 N s 111 4.528696 5 C s
35 4.426823 2 N s 281 -4.017483 11 N s
31 -3.782050 2 N s 277 -3.071152 11 N s
169 -2.819430 7 C s 53 -2.433892 2 N dxx
56 -2.425665 2 N dyy 273 2.429921 11 N s
Vector 408 Occ=0.000000D+00 E= 5.079087D+01
MO Center= 7.4D-01, -7.9D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.705164 11 N s 111 5.443721 5 C s
39 5.267638 2 N s 277 4.775456 11 N s
169 -3.976303 7 C s 273 -3.800775 11 N s
35 2.814385 2 N s 31 -2.444938 2 N s
298 -2.310478 11 N dyy 300 -2.265346 11 N dzz
Vector 409 Occ=0.000000D+00 E= 6.703986D+01
MO Center= 1.7D+00, -9.3D-01, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.765170 9 C s 339 4.777403 13 O s
310 4.548402 12 O s 169 -3.601358 7 C s
335 3.486450 13 O s 200 3.441347 8 C py
306 3.355152 12 O s 343 -3.343902 13 O s
314 -3.156182 12 O s 285 3.012043 11 N s
Vector 410 Occ=0.000000D+00 E= 6.716293D+01
MO Center= 1.0D+00, 1.5D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.958114 14 O s 223 -5.235030 9 C s
364 4.796952 14 O s 360 -4.130376 14 O s
285 3.776928 11 N s 165 -3.562759 7 C s
194 3.541023 8 C s 136 2.892468 6 C s
197 -2.899940 8 C pz 252 2.786300 10 C s
Vector 411 Occ=0.000000D+00 E= 6.750694D+01
MO Center= -1.1D+00, -1.6D+00, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.822974 5 C s 43 -9.595875 2 N s
14 8.879031 1 O s 10 -7.810709 1 O s
227 -7.800971 9 C s 142 5.123732 6 C py
6 -4.940883 1 O s 2 4.228797 1 O s
172 3.922084 7 C pz 143 3.575661 6 C pz
Vector 412 Occ=0.000000D+00 E= 6.754114D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.601298 12 O s 343 -6.470873 13 O s
310 -5.879372 12 O s 339 5.712179 13 O s
306 -3.719480 12 O s 335 3.609193 13 O s
286 -3.494240 11 N px 302 3.166521 12 O s
331 -3.072399 13 O s 288 2.525360 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.771838D+01
MO Center= -2.1D+00, 1.1D-01, -2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.732040 3 O s 111 9.680966 5 C s
68 -7.818311 3 O s 169 -7.355645 7 C s
64 -4.985879 3 O s 45 -4.772891 2 N py
43 -4.639340 2 N s 60 4.264179 3 O s
14 -4.173346 1 O s 44 3.303383 2 N px
center of mass
--------------
x = 0.06792951 y = -0.04302877 z = 0.06607274
moments of inertia (a.u.)
------------------
3151.560587659719 222.186530031432 -1429.154540921909
222.186530031432 3442.086335543811 -188.634663100799
-1429.154540921909 -188.634663100799 2322.299301761531
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -2.082962 -1.916562 -1.916562 1.750162
1 0 1 0 0.395094 0.770411 0.770411 -1.145728
1 0 0 1 -2.553387 -2.111205 -2.111205 1.669022
2 2 0 0 -54.561394 -363.566715 -363.566715 672.572037
2 1 1 0 -1.630591 59.953812 59.953812 -121.538214
2 1 0 1 1.856494 -366.267798 -366.267798 734.392089
2 0 2 0 -56.456188 -296.726149 -296.726149 536.996109
2 0 1 1 -1.950691 -49.235935 -49.235935 96.521179
2 0 0 2 -55.328976 -575.301552 -575.301552 1095.274128
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.130965 -3.282269 -4.682291 0.016212 -0.037936 -0.000223
2 N -2.593242 -1.015504 -4.015878 -0.033533 0.037029 -0.023034
3 O -4.245168 0.463946 -5.344747 0.013449 -0.004849 0.014949
4 H -4.869987 -0.592475 -6.749962 -0.006036 0.001794 -0.006753
5 C -1.504205 0.148149 -1.933740 0.018731 0.008052 0.029292
6 C -2.109770 2.692649 -1.325952 -0.004036 -0.011551 -0.012167
7 C -1.005254 3.772574 0.752875 0.009824 -0.000577 0.012805
8 C 0.754139 2.415918 2.351375 -0.009470 -0.013230 -0.019928
9 C 1.269263 -0.164358 1.589263 0.003511 0.015585 0.013067
10 C 0.194853 -1.297040 -0.475905 -0.011355 -0.001284 -0.015841
11 N 3.034801 -1.704243 3.087137 -0.001745 0.008298 0.002689
12 O 5.273835 -1.635284 2.472200 -0.002634 -0.005533 -0.000191
13 O 2.112508 -3.082844 4.715188 0.003015 -0.002911 -0.004045
14 O 1.758345 3.386645 4.254968 0.003447 0.003886 0.006815
15 H -3.421422 3.802176 -2.457398 -0.000267 0.003568 0.001664
16 H -1.444019 5.719535 1.256391 -0.001527 0.000177 -0.001876
17 H 0.652095 -3.245637 -0.948858 0.002415 -0.000518 0.002777
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 82.63 |
----------------------------------------
| WALL | 0.05 | 82.72 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -715.93798321 -3.8D-02 0.03889 0.00609 0.08761 0.31764 1787.1
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 1.27399 0.03889
2 Stretch 2 3 1.36806 -0.01070
3 Stretch 2 5 1.38755 0.01783
4 Stretch 3 4 0.98732 0.00609
5 Stretch 5 6 1.42098 -0.00749
6 Stretch 5 10 1.41010 -0.01033
7 Stretch 6 7 1.37053 0.00495
8 Stretch 6 15 1.08857 0.00118
9 Stretch 7 8 1.44836 -0.00840
10 Stretch 7 16 1.08922 0.00003
11 Stretch 8 9 1.44960 -0.01200
12 Stretch 8 14 1.24940 0.00856
13 Stretch 9 10 1.36997 0.00685
14 Stretch 9 11 1.47145 -0.00162
15 Stretch 10 17 1.08833 0.00039
16 Stretch 11 12 1.22926 -0.00265
17 Stretch 11 13 1.22989 -0.00230
18 Bend 1 2 3 121.28019 0.01001
19 Bend 1 2 5 123.91080 -0.00752
20 Bend 2 3 4 106.08722 0.00685
21 Bend 2 5 6 120.43726 -0.00165
22 Bend 2 5 10 117.29459 -0.00009
23 Bend 3 2 5 114.80892 -0.00248
24 Bend 5 6 7 118.72565 -0.00183
25 Bend 5 6 15 122.03201 0.00297
26 Bend 5 10 9 117.62939 -0.00092
27 Bend 5 10 17 121.99189 0.00247
28 Bend 6 5 10 122.26789 0.00173
29 Bend 6 7 8 122.42793 -0.00042
30 Bend 6 7 16 119.99029 -0.00111
31 Bend 7 6 15 119.24228 -0.00113
32 Bend 7 8 9 115.16876 0.00160
33 Bend 7 8 14 122.71740 -0.00107
34 Bend 8 7 16 117.58168 0.00153
35 Bend 8 9 10 123.77990 -0.00016
36 Bend 8 9 11 119.41701 0.00348
37 Bend 9 8 14 122.11370 -0.00054
38 Bend 9 10 17 120.37863 -0.00155
39 Bend 9 11 12 116.93359 0.00105
40 Bend 9 11 13 116.99177 0.00092
41 Bend 10 9 11 116.80290 -0.00331
42 Bend 12 11 13 125.84066 -0.00240
43 Torsion 1 2 3 4 0.05559 0.00001
44 Torsion 1 2 5 6 179.62215 -0.00004
45 Torsion 1 2 5 10 -0.56061 -0.00005
46 Torsion 2 5 6 7 179.67410 -0.00005
47 Torsion 2 5 6 15 -0.24084 -0.00002
48 Torsion 2 5 10 9 -179.72256 0.00007
49 Torsion 2 5 10 17 0.16482 0.00004
50 Torsion 3 2 5 6 -0.48321 -0.00006
51 Torsion 3 2 5 10 179.33403 -0.00008
52 Torsion 4 3 2 5 -179.84210 0.00006
53 Torsion 5 6 7 8 -0.01952 0.00000
54 Torsion 5 6 7 16 -179.89832 0.00002
55 Torsion 5 10 9 8 0.10623 -0.00002
56 Torsion 5 10 9 11 179.94337 -0.00006
57 Torsion 6 5 10 9 0.09108 0.00004
58 Torsion 6 5 10 17 179.97847 0.00001
59 Torsion 6 7 8 9 0.19465 0.00002
60 Torsion 6 7 8 14 -179.67641 0.00002
61 Torsion 7 6 5 10 -0.13382 -0.00003
62 Torsion 7 8 9 10 -0.24227 -0.00000
63 Torsion 7 8 9 11 179.92461 0.00004
64 Torsion 8 7 6 15 179.89784 -0.00003
65 Torsion 8 9 10 17 -179.78306 0.00000
66 Torsion 8 9 11 12 -90.32925 -0.00252
67 Torsion 8 9 11 13 94.89946 0.00241
68 Torsion 9 8 7 16 -179.92379 -0.00001
69 Torsion 10 5 6 15 179.95124 0.00001
70 Torsion 10 9 8 14 179.62965 -0.00001
71 Torsion 10 9 11 12 89.82615 -0.00249
72 Torsion 10 9 11 13 -84.94514 0.00245
73 Torsion 11 9 8 14 -0.20347 0.00004
74 Torsion 11 9 10 17 0.05408 -0.00003
75 Torsion 14 8 7 16 0.20515 -0.00001
76 Torsion 15 6 7 16 0.01904 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35870E-07
Largest S eigenvalue : 8.15245E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.36D-07 2.10D-06 2.41D-06 8.15D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 1792.2
Time prior to 1st pass: 1792.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9315319649 -1.49D+03 1.89D-03 9.09D-02 1827.0
d= 0,ls=0.0,diis 2 -715.9424708915 -1.09D-02 9.98D-04 1.58D-02 1862.4
d= 0,ls=0.0,diis 3 -715.9070048359 3.55D-02 9.08D-04 2.37D-01 1897.3
d= 0,ls=0.0,diis 4 -715.9437663437 -3.68D-02 1.54D-04 8.69D-03 1933.2
d= 0,ls=0.0,diis 5 -715.9445689891 -8.03D-04 5.64D-05 1.03D-03 1967.9
d= 0,ls=0.0,diis 6 -715.9446670170 -9.80D-05 1.84D-05 1.23D-04 2003.7
d= 0,ls=0.0,diis 7 -715.9446778962 -1.09D-05 8.98D-06 2.21D-05 2038.4
d= 0,ls=0.0,diis 8 -715.9446785013 -6.05D-07 5.72D-06 1.65D-05 2072.7
Total DFT energy = -715.944678501297
One electron energy = -2508.376640065442
Coulomb energy = 1110.746671361828
Exchange-Corr. energy = -89.842376563957
Nuclear repulsion energy = 771.527666766274
Numeric. integr. density = 93.999985613310
Total iterative time = 280.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887554D+01
MO Center= -2.3D+00, 2.6D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553291 3 O s 60 0.461742 3 O s
111 -0.080604 5 C s 72 -0.062323 3 O s
169 0.051797 7 C s 68 0.048295 3 O s
43 0.044431 2 N s
Vector 2 Occ=2.000000D+00 E=-1.883105D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553267 1 O s 2 0.461810 1 O s
14 -0.065900 1 O s 43 0.058964 2 N s
10 0.051883 1 O s 111 -0.050797 5 C s
227 0.039341 9 C s 45 -0.028793 2 N py
142 -0.025633 6 C py
Vector 3 Occ=2.000000D+00 E=-1.880693D+01
MO Center= 2.8D+00, -8.1D-01, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553241 12 O s 302 0.461894 12 O s
314 -0.049014 12 O s 310 0.047788 12 O s
227 0.039400 9 C s 111 -0.025646 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880669D+01
MO Center= 1.1D+00, -1.6D+00, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553240 13 O s 331 0.461896 13 O s
343 -0.048749 13 O s 339 0.047737 13 O s
227 0.038991 9 C s 111 -0.027184 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875471D+01
MO Center= 9.4D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461893 14 O s
368 0.054108 14 O s 223 -0.035602 9 C s
165 -0.027959 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423787D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455861 2 N s
39 0.063571 2 N s 111 0.059495 5 C s
169 -0.035873 7 C s 35 0.025610 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422740D+01
MO Center= 1.6D+00, -9.1D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559854 11 N s 273 0.455913 11 N s
281 0.053413 11 N s 277 0.028126 11 N s
Vector 8 Occ=2.000000D+00 E=-9.995339D+00
MO Center= -8.1D-01, 7.3D-02, -1.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565862 5 C s 99 0.450357 5 C s
107 0.075501 5 C s 103 0.032756 5 C s
43 -0.027302 2 N s 126 -0.027339 5 C dzz
124 -0.025990 5 C dyy 121 -0.025112 5 C dxx
Vector 9 Occ=2.000000D+00 E=-9.994052D+00
MO Center= 4.1D-01, 1.3D+00, 1.2D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565824 8 C s 186 0.450750 8 C s
194 0.064124 8 C s 190 0.036545 8 C s
111 0.025233 5 C s
Vector 10 Occ=2.000000D+00 E=-9.976417D+00
MO Center= 6.7D-01, -1.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565774 9 C s 215 0.450428 9 C s
223 0.078687 9 C s 111 0.044912 5 C s
219 0.034572 9 C s 285 -0.027331 11 N s
237 -0.025934 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.954354D+00
MO Center= 1.0D-01, -7.0D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565758 10 C s 244 0.450424 10 C s
169 -0.073989 7 C s 111 0.072503 5 C s
248 0.046842 10 C s 252 0.032115 10 C s
165 0.031170 7 C s
Vector 12 Occ=2.000000D+00 E=-9.949370D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565713 6 C s 128 0.450564 6 C s
132 0.046106 6 C s 227 -0.043083 9 C s
111 0.038457 5 C s 136 0.035403 6 C s
223 0.025165 9 C s
Vector 13 Occ=2.000000D+00 E=-9.932684D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565680 7 C s 157 0.450685 7 C s
165 0.053493 7 C s 161 0.039493 7 C s
111 0.036696 5 C s 169 -0.032110 7 C s
252 0.027084 10 C s
Vector 14 Occ=2.000000D+00 E=-1.160998D+00
MO Center= -1.5D+00, -7.0D-01, -2.4D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.373461 2 N s 6 0.288345 1 O s
64 0.256878 3 O s 10 0.173121 1 O s
68 0.142967 3 O s 31 -0.128676 2 N s
39 0.116351 2 N s 2 -0.098924 1 O s
111 0.095677 5 C s 8 0.091396 1 O py
Vector 15 Occ=2.000000D+00 E=-1.150922D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396525 11 N s 306 0.264315 12 O s
335 0.263841 13 O s 281 0.150868 11 N s
310 0.148436 12 O s 339 0.148282 13 O s
273 -0.139454 11 N s 285 0.121785 11 N s
272 -0.093708 11 N s 302 -0.090004 12 O s
Vector 16 Occ=2.000000D+00 E=-1.016742D+00
MO Center= -1.8D+00, -4.6D-01, -2.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.433384 3 O s 6 -0.303803 1 O s
68 0.288832 3 O s 10 -0.221350 1 O s
60 -0.143910 3 O s 37 0.139363 2 N py
2 0.103672 1 O s 33 0.094924 2 N py
59 -0.094217 3 O s 88 0.073262 4 H s
Vector 17 Occ=2.000000D+00 E=-9.908514D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359343 12 O s 335 -0.359851 13 O s
310 0.225075 12 O s 339 -0.225862 13 O s
278 0.162668 11 N px 302 -0.120110 12 O s
331 0.120316 13 O s 280 -0.116102 11 N pz
274 0.114309 11 N px 307 -0.090475 12 O px
Vector 18 Occ=2.000000D+00 E=-9.643891D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.462452 14 O s 368 0.330884 14 O s
190 0.222458 8 C s 360 -0.158303 14 O s
194 0.132482 8 C s 359 -0.103926 14 O s
186 -0.099154 8 C s 367 -0.092181 14 O pz
219 0.080513 9 C s 252 0.080683 10 C s
Vector 19 Occ=2.000000D+00 E=-8.654333D-01
MO Center= -8.7D-01, -5.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.323408 5 C s 35 0.183208 2 N s
6 -0.171838 1 O s 248 0.170352 10 C s
132 0.156302 6 C s 10 -0.133655 1 O s
99 -0.117707 5 C s 38 0.112429 2 N pz
64 -0.109279 3 O s 219 0.108608 9 C s
Vector 20 Occ=2.000000D+00 E=-8.002873D-01
MO Center= 8.6D-03, -1.2D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.297111 9 C s 35 -0.187636 2 N s
248 0.183832 10 C s 285 -0.131606 11 N s
6 0.124708 1 O s 39 -0.116277 2 N s
364 -0.114547 14 O s 223 0.111687 9 C s
215 -0.107810 9 C s 368 -0.104208 14 O s
Vector 21 Occ=2.000000D+00 E=-7.548102D-01
MO Center= -2.9D-01, 8.6D-01, 8.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.287764 7 C s 132 0.284046 6 C s
219 -0.164740 9 C s 285 0.129318 11 N s
165 0.112087 7 C s 157 -0.105086 7 C s
128 -0.104313 6 C s 35 -0.102807 2 N s
248 -0.102315 10 C s 277 -0.094544 11 N s
Vector 22 Occ=2.000000D+00 E=-6.940664D-01
MO Center= -8.4D-02, -2.4D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.283394 10 C s 111 -0.231525 5 C s
35 -0.167357 2 N s 277 -0.159654 11 N s
285 0.149972 11 N s 103 0.145524 5 C s
169 0.116716 7 C s 252 0.114448 10 C s
306 0.114349 12 O s 335 0.112874 13 O s
Vector 23 Occ=2.000000D+00 E=-6.433302D-01
MO Center= -1.8D-01, 6.1D-01, 9.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.240084 6 C s 190 -0.240959 8 C s
277 0.165260 11 N s 35 -0.141848 2 N s
364 0.129227 14 O s 161 -0.120342 7 C s
103 0.119120 5 C s 306 -0.109811 12 O s
335 -0.110030 13 O s 368 0.109766 14 O s
Vector 24 Occ=2.000000D+00 E=-6.072820D-01
MO Center= -1.1D+00, -6.6D-03, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.296184 5 C s 169 -0.204238 7 C s
38 -0.173197 2 N pz 67 0.165280 3 O pz
36 -0.153157 2 N px 65 0.140918 3 O px
248 0.129959 10 C s 190 -0.123919 8 C s
34 -0.115704 2 N pz 63 0.111876 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.893697D-01
MO Center= -5.7D-03, 5.7D-01, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.229967 7 C s 169 -0.182416 7 C s
248 0.168431 10 C s 190 -0.148663 8 C s
221 -0.135453 9 C py 111 0.133649 5 C s
192 0.127351 8 C py 103 -0.126055 5 C s
219 -0.115717 9 C s 399 0.100798 16 H s
Vector 26 Occ=2.000000D+00 E=-5.367045D-01
MO Center= 6.1D-01, -5.7D-01, 4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.238950 11 N s 111 0.230394 5 C s
227 -0.210363 9 C s 306 -0.207022 12 O s
335 -0.206394 13 O s 310 -0.200473 12 O s
339 -0.199236 13 O s 285 0.147029 11 N s
219 -0.131186 9 C s 281 0.123473 11 N s
Vector 27 Occ=2.000000D+00 E=-5.333045D-01
MO Center= -9.4D-01, -8.3D-01, -1.7D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.315112 1 O s 6 0.280502 1 O s
111 -0.236150 5 C s 8 -0.206353 1 O py
35 -0.172177 2 N s 227 0.164545 9 C s
37 0.156709 2 N py 4 -0.145613 1 O py
12 -0.124220 1 O py 142 -0.105530 6 C py
Vector 28 Occ=2.000000D+00 E=-5.128502D-01
MO Center= -1.4D+00, -5.6D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.251392 2 N px 38 -0.190038 2 N pz
40 0.164198 2 N px 32 0.163330 2 N px
7 0.136043 1 O px 42 -0.124371 2 N pz
34 -0.123433 2 N pz 65 0.117957 3 O px
37 0.105550 2 N py 9 -0.103140 1 O pz
Vector 29 Occ=2.000000D+00 E=-5.042435D-01
MO Center= 7.1D-01, -4.5D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.211939 11 N py 280 0.158129 11 N pz
275 0.139135 11 N py 283 0.126383 11 N py
308 0.107170 12 O py 276 0.103459 11 N pz
284 0.100340 11 N pz 337 0.099784 13 O py
251 -0.096303 10 C pz 200 -0.088014 8 C py
Vector 30 Occ=2.000000D+00 E=-4.951437D-01
MO Center= 2.8D-01, -9.6D-03, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.320004 7 C s 227 -0.267107 9 C s
285 0.205073 11 N s 230 -0.187147 9 C pz
200 -0.158877 8 C py 103 -0.146817 5 C s
228 -0.140042 9 C px 278 0.127431 11 N px
111 -0.121450 5 C s 279 -0.115563 11 N py
Vector 31 Occ=2.000000D+00 E=-4.776991D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252245 12 O s 339 -0.251511 13 O s
307 0.225268 12 O px 306 0.217660 12 O s
335 -0.217118 13 O s 278 -0.193773 11 N px
338 -0.172193 13 O pz 303 0.157249 12 O px
311 0.143688 12 O px 280 0.142278 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.544958D-01
MO Center= -3.4D-02, 2.4D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.208012 8 C s 368 -0.165958 14 O s
364 -0.163047 14 O s 250 -0.156968 10 C py
409 0.144803 17 H s 219 -0.123290 9 C s
251 -0.115033 10 C pz 246 -0.113380 10 C py
408 0.111812 17 H s 367 -0.104434 14 O pz
Vector 33 Occ=2.000000D+00 E=-4.512782D-01
MO Center= -8.6D-02, 2.1D-01, -1.6D-05, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.218864 7 C s 227 -0.148438 9 C s
68 0.124085 3 O s 135 0.122081 6 C pz
280 -0.120928 11 N pz 164 -0.119485 7 C pz
279 -0.115180 11 N py 64 0.111390 3 O s
105 -0.105666 5 C py 111 -0.104451 5 C s
Vector 34 Occ=2.000000D+00 E=-4.484997D-01
MO Center= -1.3D+00, -8.9D-02, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.244422 3 O py 68 0.237975 3 O s
111 -0.203646 5 C s 70 0.182756 3 O py
62 0.170530 3 O py 64 0.169239 3 O s
169 0.159938 7 C s 37 -0.140193 2 N py
8 0.137242 1 O py 89 -0.134907 4 H s
Vector 35 Occ=2.000000D+00 E=-4.291368D-01
MO Center= -3.6D-01, 9.7D-01, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.193839 7 C py 399 0.152278 16 H s
250 0.151003 10 C py 159 0.136445 7 C py
409 -0.121636 17 H s 135 -0.112776 6 C pz
398 0.109368 16 H s 389 0.107898 15 H s
133 -0.104393 6 C px 246 0.103674 10 C py
Vector 36 Occ=2.000000D+00 E=-4.008920D-01
MO Center= 2.2D-01, 8.6D-01, 7.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.167425 8 C px 365 0.136530 14 O px
193 -0.126953 8 C pz 220 0.113300 9 C px
369 0.111117 14 O px 187 0.107090 8 C px
367 -0.098340 14 O pz 162 0.096765 7 C px
195 0.093107 8 C px 361 0.092810 14 O px
Vector 37 Occ=2.000000D+00 E=-3.825596D-01
MO Center= 2.5D-01, 1.5D+00, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.217154 14 O pz 368 0.213052 14 O s
193 -0.183341 8 C pz 364 0.172618 14 O s
363 0.154763 14 O pz 366 0.147418 14 O py
371 0.144957 14 O pz 189 -0.124190 8 C pz
191 -0.122389 8 C px 389 0.117257 15 H s
Vector 38 Occ=2.000000D+00 E=-3.743615D-01
MO Center= -2.1D-01, 1.2D+00, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.248229 7 C s 227 -0.176371 9 C s
163 0.154616 7 C py 134 -0.146325 6 C py
399 0.146979 16 H s 192 -0.140557 8 C py
105 0.135806 5 C py 200 -0.121379 8 C py
367 0.121826 14 O pz 398 0.119865 16 H s
Vector 39 Occ=2.000000D+00 E=-3.486667D-01
MO Center= -1.5D+00, 1.7D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.270502 3 O px 69 0.241520 3 O px
67 -0.207072 3 O pz 61 0.184632 3 O px
71 -0.184846 3 O pz 63 -0.141349 3 O pz
66 0.116066 3 O py 7 -0.105151 1 O px
70 0.103558 3 O py 365 0.094838 14 O px
Vector 40 Occ=2.000000D+00 E=-3.383038D-01
MO Center= -5.3D-01, 1.3D-01, -6.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.173997 1 O px 11 0.150327 1 O px
365 0.146181 14 O px 9 -0.134212 1 O pz
104 -0.124291 5 C px 369 0.121586 14 O px
3 0.119097 1 O px 13 -0.115959 1 O pz
367 -0.108154 14 O pz 65 -0.106287 3 O px
Vector 41 Occ=2.000000D+00 E=-3.091551D-01
MO Center= -1.3D+00, -1.2D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.298111 1 O pz 13 0.267914 1 O pz
7 0.259326 1 O px 11 0.239354 1 O px
5 0.205733 1 O pz 169 -0.188405 7 C s
3 0.180263 1 O px 66 -0.172287 3 O py
70 -0.153466 3 O py 43 -0.144961 2 N s
Vector 42 Occ=2.000000D+00 E=-3.035693D-01
MO Center= 4.8D-01, 9.5D-03, 6.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.178425 12 O pz 336 -0.162366 13 O px
313 0.151963 12 O pz 220 -0.140896 9 C px
340 -0.135744 13 O px 133 0.134551 6 C px
305 0.123890 12 O pz 162 0.113380 7 C px
332 -0.113670 13 O px 224 -0.108168 9 C px
Vector 43 Occ=2.000000D+00 E=-2.972104D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.274303 12 O py 337 -0.239576 13 O py
312 0.236328 12 O py 341 -0.209286 13 O py
338 -0.194409 13 O pz 304 0.187793 12 O py
342 -0.164497 13 O pz 333 -0.163055 13 O py
309 0.145768 12 O pz 334 -0.133657 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.769949D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.207557 13 O px 340 0.197107 13 O px
111 -0.186814 5 C s 309 0.179821 12 O pz
227 0.172803 9 C s 313 0.168361 12 O pz
308 -0.163949 12 O py 307 0.155874 12 O px
312 -0.150647 12 O py 332 0.143489 13 O px
Vector 45 Occ=2.000000D+00 E=-2.620105D-01
MO Center= 8.1D-01, -2.3D-01, 9.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.236688 13 O px 340 0.207445 13 O px
309 -0.189804 12 O pz 313 -0.168062 12 O pz
332 0.163258 13 O px 308 0.149079 12 O py
312 0.133170 12 O py 305 -0.130799 12 O pz
162 0.121171 7 C px 249 -0.106518 10 C px
Vector 46 Occ=2.000000D+00 E=-2.366397D-01
MO Center= -2.1D-03, -8.9D-02, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152541 1 O px 11 0.147693 1 O px
365 -0.137067 14 O px 336 -0.136240 13 O px
220 0.121449 9 C px 340 -0.121534 13 O px
369 -0.120648 14 O px 104 -0.119905 5 C px
309 0.118772 12 O pz 9 -0.115109 1 O pz
Vector 47 Occ=2.000000D+00 E=-2.318298D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.366950 7 C s 366 -0.337668 14 O py
370 -0.309913 14 O py 227 -0.293066 9 C s
362 -0.234663 14 O py 365 0.195545 14 O px
200 -0.193597 8 C py 369 0.182075 14 O px
285 0.178681 11 N s 196 0.153133 8 C py
Vector 48 Occ=0.000000D+00 E=-1.654413D-01
MO Center= -5.7D-01, 4.1D-02, -7.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.223329 2 N px 36 0.216303 2 N px
42 -0.169570 2 N pz 11 -0.167991 1 O px
38 -0.165155 2 N pz 7 -0.158353 1 O px
32 0.142607 2 N px 365 -0.140887 14 O px
369 -0.133874 14 O px 13 0.128370 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.265896D-01
MO Center= 1.7D+00, -1.0D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.301338 11 N py 279 0.280727 11 N py
284 0.246016 11 N pz 280 0.229195 11 N pz
312 -0.220942 12 O py 341 -0.218651 13 O py
227 0.215323 9 C s 308 -0.204944 12 O py
337 -0.205153 13 O py 275 0.185426 11 N py
Vector 50 Occ=0.000000D+00 E=-8.646432D-02
MO Center= -1.9D-01, 6.4D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.237913 9 C px 166 -0.235064 7 C px
137 0.221142 6 C px 253 -0.221747 10 C px
170 -0.208346 7 C px 257 -0.206256 10 C px
141 0.195115 6 C px 220 0.187775 9 C px
162 -0.175908 7 C px 168 0.176673 7 C pz
Vector 51 Occ=0.000000D+00 E=-5.421829D-02
MO Center= -2.3D+00, -9.6D-02, -3.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.898295 5 C s 391 -0.782967 15 H s
91 -0.736504 4 H s 227 -0.726389 9 C s
142 0.654500 6 C py 169 -0.654176 7 C s
172 0.530587 7 C pz 411 -0.522931 17 H s
140 0.518454 6 C s 258 -0.456047 10 C py
Vector 52 Occ=0.000000D+00 E=-4.971587D-02
MO Center= -2.6D-01, 6.0D-01, -7.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.446710 5 C px 114 -0.349180 5 C pz
257 -0.312441 10 C px 108 0.309579 5 C px
195 0.275917 8 C px 141 -0.244402 6 C px
110 -0.230975 5 C pz 104 0.205865 5 C px
197 -0.206678 8 C pz 259 0.204711 10 C pz
Vector 53 Occ=0.000000D+00 E=-2.089680D-02
MO Center= -2.0D+00, 3.0D-01, -2.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.340185 5 C s 391 -1.703979 15 H s
227 -1.557935 9 C s 142 1.531025 6 C py
169 -1.517797 7 C s 172 1.236495 7 C pz
140 1.191717 6 C s 91 0.916581 4 H s
43 -0.897862 2 N s 113 0.843575 5 C py
Vector 54 Occ=0.000000D+00 E=-1.206398D-02
MO Center= -1.3D+00, 1.4D+00, -9.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.875702 2 N s 285 2.174295 11 N s
401 -2.057373 16 H s 171 1.737382 7 C py
114 1.583133 5 C pz 111 1.509403 5 C s
229 1.450429 9 C py 113 1.366085 5 C py
391 -1.211521 15 H s 258 -1.160926 10 C py
Vector 55 Occ=0.000000D+00 E=-4.571621D-03
MO Center= -2.5D-01, -8.0D-01, -8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.218907 7 C s 411 3.629243 17 H s
258 3.389504 10 C py 229 -2.348034 9 C py
43 -1.926508 2 N s 391 -1.796553 15 H s
227 -1.633075 9 C s 111 -1.611743 5 C s
114 -1.317081 5 C pz 257 -1.226607 10 C px
Vector 56 Occ=0.000000D+00 E= 9.965177D-03
MO Center= -3.5D-01, -2.4D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.163953 9 C s 285 -3.796323 11 N s
111 -3.047064 5 C s 43 -3.002984 2 N s
142 -2.346869 6 C py 411 -1.935169 17 H s
200 1.847595 8 C py 114 -1.785597 5 C pz
256 1.732899 10 C s 172 -1.678585 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.268692D-02
MO Center= -8.8D-01, 2.5D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.497562 16 H s 391 -4.076415 15 H s
171 -4.051522 7 C py 169 2.799238 7 C s
229 -2.493210 9 C py 111 -2.352785 5 C s
43 1.992741 2 N s 141 -1.919680 6 C px
142 1.927886 6 C py 170 1.551557 7 C px
Vector 58 Occ=0.000000D+00 E= 3.037918D-02
MO Center= -8.5D-01, 4.9D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.879167 9 C px 257 -0.760621 10 C px
141 -0.637240 6 C px 199 -0.571176 8 C px
230 -0.573938 9 C pz 343 -0.564594 13 O s
314 0.560851 12 O s 286 -0.523737 11 N px
143 0.494968 6 C pz 259 0.495001 10 C pz
Vector 59 Occ=0.000000D+00 E= 3.630570D-02
MO Center= -1.9D-01, -4.0D-02, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.896121 9 C s 111 5.475383 5 C s
391 -3.703261 15 H s 230 -3.095933 9 C pz
142 2.794274 6 C py 200 -2.724624 8 C py
228 -2.689854 9 C px 285 2.665305 11 N s
114 -2.251862 5 C pz 401 2.205236 16 H s
Vector 60 Occ=0.000000D+00 E= 5.231582D-02
MO Center= -1.9D-01, 1.2D+00, 3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.929718 7 C px 172 -0.804779 7 C pz
257 -0.740525 10 C px 259 0.467334 10 C pz
141 -0.464247 6 C px 171 0.380382 7 C py
228 0.376344 9 C px 111 -0.352016 5 C s
112 0.344920 5 C px 195 -0.330967 8 C px
Vector 61 Occ=0.000000D+00 E= 5.733250D-02
MO Center= -5.9D-01, -2.9D-01, -9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.555780 5 C s 169 -8.559149 7 C s
142 4.844347 6 C py 227 -4.201305 9 C s
43 -4.093004 2 N s 143 3.553759 6 C pz
411 -3.533276 17 H s 172 2.915920 7 C pz
258 -2.879730 10 C py 140 2.684294 6 C s
Vector 62 Occ=0.000000D+00 E= 6.729806D-02
MO Center= -1.2D-01, 1.5D-01, -9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.271574 13 O s 314 -0.990286 12 O s
141 -0.953578 6 C px 257 0.771908 10 C px
143 0.745947 6 C pz 286 0.709913 11 N px
201 -0.557408 8 C pz 259 -0.521045 10 C pz
288 -0.511542 11 N pz 199 0.459722 8 C px
Vector 63 Occ=0.000000D+00 E= 7.039650D-02
MO Center= 3.0D-01, 1.8D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.201499 7 C s 285 3.945230 11 N s
142 -2.672107 6 C py 45 -2.162241 2 N py
14 -2.124923 1 O s 111 -2.085612 5 C s
411 -1.885330 17 H s 401 -1.855885 16 H s
314 -1.844670 12 O s 201 1.661920 8 C pz
Vector 64 Occ=0.000000D+00 E= 7.477405D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.342180 5 C s 43 8.341271 2 N s
142 5.673512 6 C py 169 -4.954858 7 C s
172 4.836879 7 C pz 114 4.753187 5 C pz
227 -4.731958 9 C s 72 -4.032153 3 O s
140 3.539065 6 C s 391 -3.517826 15 H s
Vector 65 Occ=0.000000D+00 E= 7.964556D-02
MO Center= -6.3D-01, 4.2D-01, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.310339 5 C px 114 -1.729476 5 C pz
141 -1.110098 6 C px 257 -1.005488 10 C px
113 0.888958 5 C py 143 0.825397 6 C pz
199 -0.766244 8 C px 142 -0.678480 6 C py
44 -0.669365 2 N px 259 0.627066 10 C pz
Vector 66 Occ=0.000000D+00 E= 8.174495D-02
MO Center= -2.4D-01, 1.6D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.422261 5 C s 142 5.633903 6 C py
169 -5.247060 7 C s 228 3.315423 9 C px
230 3.232663 9 C pz 227 -3.087232 9 C s
172 2.954993 7 C pz 285 -2.931337 11 N s
140 2.649955 6 C s 43 -2.360498 2 N s
Vector 67 Occ=0.000000D+00 E= 8.513561D-02
MO Center= -1.2D+00, 5.6D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.957852 5 C s 169 -7.353134 7 C s
171 4.781554 7 C py 229 4.759786 9 C py
258 -4.472237 10 C py 113 4.375999 5 C py
401 -4.353249 16 H s 72 4.191899 3 O s
257 2.890105 10 C px 411 -2.715043 17 H s
Vector 68 Occ=0.000000D+00 E= 8.830386D-02
MO Center= -5.6D-01, 9.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.092239 5 C s 169 -5.364162 7 C s
172 3.479907 7 C pz 171 2.944866 7 C py
43 -2.898702 2 N s 391 -2.909708 15 H s
113 2.702947 5 C py 257 2.480873 10 C px
259 2.389654 10 C pz 227 -1.870722 9 C s
Vector 69 Occ=0.000000D+00 E= 1.011580D-01
MO Center= 6.9D-02, -1.1D+00, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.188716 5 C s 169 -19.011855 7 C s
258 -9.594711 10 C py 411 -8.985582 17 H s
143 7.334031 6 C pz 142 6.013520 6 C py
257 5.857747 10 C px 227 -5.820066 9 C s
229 4.931322 9 C py 172 3.296845 7 C pz
Vector 70 Occ=0.000000D+00 E= 1.033522D-01
MO Center= -2.8D-01, 3.2D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.433338 9 C s 111 -18.548845 5 C s
285 -10.992224 11 N s 230 9.444799 9 C pz
200 8.708033 8 C py 142 -7.801675 6 C py
228 7.805526 9 C px 259 -7.038238 10 C pz
199 -6.715271 8 C px 172 -5.611668 7 C pz
Vector 71 Occ=0.000000D+00 E= 1.081911D-01
MO Center= 8.2D-02, 2.0D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.964764 5 C px 114 -2.275782 5 C pz
257 -2.277100 10 C px 259 2.212702 10 C pz
343 -2.104235 13 O s 111 2.010555 5 C s
314 1.994027 12 O s 286 -1.891130 11 N px
143 1.588994 6 C pz 258 -1.487637 10 C py
Vector 72 Occ=0.000000D+00 E= 1.118205D-01
MO Center= -3.5D-01, 2.8D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.686965 2 N s 169 -5.476122 7 C s
258 -4.941302 10 C py 411 -4.467041 17 H s
227 4.375925 9 C s 14 -4.180493 1 O s
401 3.473279 16 H s 230 2.857234 9 C pz
142 -2.709294 6 C py 199 -2.703417 8 C px
Vector 73 Occ=0.000000D+00 E= 1.141184D-01
MO Center= 4.9D-01, 6.0D-02, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -3.765703 13 O s 314 3.745651 12 O s
286 -2.604399 11 N px 288 1.906010 11 N pz
141 -1.803670 6 C px 170 1.746565 7 C px
172 -1.299763 7 C pz 143 1.268723 6 C pz
287 -1.265307 11 N py 315 -1.134281 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221102D-01
MO Center= -3.5D-01, 1.5D+00, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.304845 5 C s 171 -10.265579 7 C py
142 8.982724 6 C py 169 -8.601978 7 C s
401 8.291925 16 H s 285 -6.421544 11 N s
43 -5.774931 2 N s 229 -5.794932 9 C py
258 4.931396 10 C py 170 4.889876 7 C px
Vector 75 Occ=0.000000D+00 E= 1.239546D-01
MO Center= -8.4D-03, 4.5D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.778767 9 C px 343 -4.792388 13 O s
314 4.588287 12 O s 286 -4.492254 11 N px
230 -3.735300 9 C pz 288 3.299267 11 N pz
199 -2.452713 8 C px 229 2.248630 9 C py
287 -2.135847 11 N py 201 2.054226 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.309002D-01
MO Center= -8.9D-01, 1.4D+00, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.547658 7 C s 111 -17.150738 5 C s
391 -9.642346 15 H s 227 -8.840129 9 C s
143 -8.735762 6 C pz 171 -8.274467 7 C py
200 -7.831129 8 C py 401 7.628790 16 H s
141 -7.163328 6 C px 229 -6.562978 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439742D-01
MO Center= -1.4D-01, 7.6D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.452371 7 C s 227 -19.649243 9 C s
200 -14.884163 8 C py 43 -12.207896 2 N s
114 -9.036380 5 C pz 199 7.781107 8 C px
229 -7.625904 9 C py 170 5.945790 7 C px
171 -5.780078 7 C py 230 -5.691046 9 C pz
Vector 78 Occ=0.000000D+00 E= 1.483212D-01
MO Center= 3.5D-02, 2.8D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.985891 7 C s 227 -19.318051 9 C s
111 -13.754900 5 C s 200 -10.060069 8 C py
229 -9.711863 9 C py 199 9.435006 8 C px
230 -8.534299 9 C pz 201 7.039124 8 C pz
171 -5.294308 7 C py 258 5.089689 10 C py
Vector 79 Occ=0.000000D+00 E= 1.514444D-01
MO Center= 1.4D-01, 7.4D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.498265 8 C px 228 -5.094640 9 C px
112 -4.607591 5 C px 170 -4.618706 7 C px
257 4.621631 10 C px 141 4.560492 6 C px
172 3.673325 7 C pz 201 -3.661400 8 C pz
230 3.436537 9 C pz 259 -3.346739 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.516700D-01
MO Center= -9.8D-02, -4.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.068404 5 C s 43 -17.479643 2 N s
169 -14.652718 7 C s 143 8.361591 6 C pz
142 6.178645 6 C py 14 5.946351 1 O s
114 -5.865128 5 C pz 285 -5.722080 11 N s
228 3.947387 9 C px 230 3.874922 9 C pz
Vector 81 Occ=0.000000D+00 E= 1.613797D-01
MO Center= -3.3D-01, 3.3D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 41.683292 9 C s 111 -31.493324 5 C s
200 22.293224 8 C py 172 -16.948775 7 C pz
199 -12.317381 8 C px 170 -11.660131 7 C px
230 9.560549 9 C pz 142 -9.105270 6 C py
169 -9.042734 7 C s 259 -6.852151 10 C pz
Vector 82 Occ=0.000000D+00 E= 1.657489D-01
MO Center= 1.9D-01, 5.7D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.382452 7 C s 111 -17.859224 5 C s
285 12.323626 11 N s 227 -10.000858 9 C s
230 -9.690172 9 C pz 200 -6.711561 8 C py
228 -6.622329 9 C px 113 -6.161507 5 C py
171 -5.110485 7 C py 140 -4.975730 6 C s
Vector 83 Occ=0.000000D+00 E= 1.729307D-01
MO Center= -3.6D-01, -1.4D-01, -9.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -5.295693 9 C s 111 5.229021 5 C s
314 -4.615022 12 O s 343 3.990794 13 O s
286 3.830453 11 N px 288 -3.212967 11 N pz
172 3.194948 7 C pz 228 -3.158891 9 C px
112 3.043036 5 C px 230 2.810249 9 C pz
Vector 84 Occ=0.000000D+00 E= 1.760031D-01
MO Center= 1.9D-01, 5.3D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.807938 9 C s 169 -23.712345 7 C s
200 16.159460 8 C py 229 13.530148 9 C py
172 -13.413016 7 C pz 170 -13.005955 7 C px
111 -11.419901 5 C s 142 -10.381993 6 C py
140 -7.237415 6 C s 199 -6.777818 8 C px
Vector 85 Occ=0.000000D+00 E= 1.783718D-01
MO Center= -6.1D-01, -6.8D-02, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 57.917236 5 C s 169 -44.265577 7 C s
142 20.279457 6 C py 227 -15.944964 9 C s
172 12.896426 7 C pz 143 11.599884 6 C pz
114 10.386756 5 C pz 113 9.163443 5 C py
229 9.081502 9 C py 170 8.402995 7 C px
Vector 86 Occ=0.000000D+00 E= 1.858165D-01
MO Center= -2.6D-01, 9.5D-02, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.828847 9 C s 169 -20.271381 7 C s
200 12.766914 8 C py 230 10.008048 9 C pz
199 -8.971466 8 C px 142 -8.648724 6 C py
170 -7.524981 7 C px 172 -7.138853 7 C pz
229 6.437527 9 C py 111 -5.450392 5 C s
Vector 87 Occ=0.000000D+00 E= 1.978616D-01
MO Center= -5.2D-01, -6.7D-01, -8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 3.875935 9 C pz 112 3.845084 5 C px
229 -2.940889 9 C py 343 2.951143 13 O s
285 -2.612211 11 N s 288 -2.531628 11 N pz
286 2.500786 11 N px 141 -2.138237 6 C px
314 -2.008436 12 O s 143 1.913714 6 C pz
Vector 88 Occ=0.000000D+00 E= 1.996724D-01
MO Center= 2.7D-01, 4.4D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.329696 9 C s 285 17.597516 11 N s
169 -15.481516 7 C s 229 14.338064 9 C py
200 12.187590 8 C py 172 -11.629513 7 C pz
228 -10.636145 9 C px 170 -10.394823 7 C px
43 -10.189332 2 N s 198 8.439194 8 C s
Vector 89 Occ=0.000000D+00 E= 2.077638D-01
MO Center= -3.9D-01, 6.1D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.879351 9 C s 169 -16.385285 7 C s
200 12.674217 8 C py 172 -12.223294 7 C pz
43 -9.218385 2 N s 170 -9.033764 7 C px
229 9.052386 9 C py 111 -7.807784 5 C s
142 -7.530823 6 C py 140 -7.006385 6 C s
Vector 90 Occ=0.000000D+00 E= 2.204720D-01
MO Center= -3.1D-01, 3.3D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.958237 5 C s 169 -28.623338 7 C s
43 -14.473206 2 N s 142 14.152243 6 C py
172 7.174532 7 C pz 285 -7.150147 11 N s
258 -6.970866 10 C py 140 6.838996 6 C s
170 6.189600 7 C px 230 5.936526 9 C pz
Vector 91 Occ=0.000000D+00 E= 2.291796D-01
MO Center= 6.4D-02, -2.7D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.338833 9 C s 111 13.571879 5 C s
43 -10.534128 2 N s 200 -8.420290 8 C py
172 7.542004 7 C pz 140 7.117033 6 C s
285 -6.689383 11 N s 170 6.440880 7 C px
142 6.014491 6 C py 169 6.005510 7 C s
Vector 92 Occ=0.000000D+00 E= 2.362146D-01
MO Center= 8.8D-03, -2.0D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 28.166708 5 C s 227 -23.206407 9 C s
142 9.401184 6 C py 43 -8.345280 2 N s
285 8.120318 11 N s 172 7.996412 7 C pz
259 8.020281 10 C pz 169 -7.405479 7 C s
170 7.354172 7 C px 230 -6.752012 9 C pz
Vector 93 Occ=0.000000D+00 E= 2.393045D-01
MO Center= 1.7D-01, -3.3D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.070437 5 C s 169 -6.979286 7 C s
44 -3.342858 2 N px 142 3.254530 6 C py
230 2.820863 9 C pz 200 2.441607 8 C py
172 2.366427 7 C pz 201 -2.315405 8 C pz
286 -1.908518 11 N px 314 1.572368 12 O s
Vector 94 Occ=0.000000D+00 E= 2.462421D-01
MO Center= -8.5D-01, 6.3D-01, -7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 63.633216 5 C s 169 -46.884265 7 C s
142 23.822735 6 C py 143 14.796468 6 C pz
230 14.123113 9 C pz 172 11.898697 7 C pz
228 11.363760 9 C px 227 -10.319158 9 C s
170 9.650740 7 C px 140 8.669741 6 C s
Vector 95 Occ=0.000000D+00 E= 2.524244D-01
MO Center= 5.0D-01, -5.3D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.459679 5 C s 169 -10.720152 7 C s
227 -8.551887 9 C s 142 6.503664 6 C py
143 5.715764 6 C pz 170 5.292521 7 C px
172 4.028141 7 C pz 44 -3.893806 2 N px
200 -3.322223 8 C py 257 2.954027 10 C px
Vector 96 Occ=0.000000D+00 E= 2.594372D-01
MO Center= -8.3D-01, 3.6D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.593950 7 C s 43 -11.028782 2 N s
258 7.855857 10 C py 114 -7.105500 5 C pz
401 -6.432458 16 H s 14 6.276269 1 O s
171 5.897314 7 C py 227 -5.897103 9 C s
285 -5.664136 11 N s 230 -5.213545 9 C pz
Vector 97 Occ=0.000000D+00 E= 2.626467D-01
MO Center= 3.6D-01, 5.3D-01, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.074390 5 C s 227 -45.398829 9 C s
200 -21.978621 8 C py 172 21.591062 7 C pz
142 20.083449 6 C py 169 -18.509655 7 C s
143 15.225056 6 C pz 170 13.235924 7 C px
199 10.422255 8 C px 257 10.416687 10 C px
Vector 98 Occ=0.000000D+00 E= 2.660200D-01
MO Center= 1.0D+00, -1.1D+00, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.354055 11 N px 343 5.735354 13 O s
314 -5.582079 12 O s 288 -5.179841 11 N pz
112 5.000052 5 C px 257 -3.692785 10 C px
287 3.351302 11 N py 44 -2.805024 2 N px
114 -2.720237 5 C pz 170 2.204161 7 C px
Vector 99 Occ=0.000000D+00 E= 2.694112D-01
MO Center= -4.9D-01, -4.4D-01, -7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 26.984294 5 C s 227 -22.192616 9 C s
143 9.541850 6 C pz 257 9.022654 10 C px
170 8.076550 7 C px 142 7.849045 6 C py
172 7.675768 7 C pz 259 7.550916 10 C pz
200 -7.216868 8 C py 169 -6.465941 7 C s
Vector 100 Occ=0.000000D+00 E= 2.768930D-01
MO Center= -4.1D-01, 3.2D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 48.566950 7 C s 227 -33.657774 9 C s
111 -22.156154 5 C s 229 -18.906868 9 C py
171 -18.573088 7 C py 200 -17.525422 8 C py
258 13.844377 10 C py 170 13.507576 7 C px
113 -13.009066 5 C py 142 11.886682 6 C py
Vector 101 Occ=0.000000D+00 E= 2.817677D-01
MO Center= 3.7D-01, 4.9D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.353555 9 C s 169 -21.414166 7 C s
200 19.831834 8 C py 111 -15.436417 5 C s
230 14.711104 9 C pz 199 -14.194334 8 C px
172 -13.141230 7 C pz 285 -13.033502 11 N s
228 10.652598 9 C px 170 -9.280565 7 C px
Vector 102 Occ=0.000000D+00 E= 2.869252D-01
MO Center= 8.2D-01, -8.6D-01, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 18.773795 11 N s 114 -10.048575 5 C pz
227 -9.470711 9 C s 43 -8.445129 2 N s
230 -7.658933 9 C pz 228 -6.728582 9 C px
112 -6.396828 5 C px 259 6.115493 10 C pz
46 5.722060 2 N pz 44 4.670322 2 N px
Vector 103 Occ=0.000000D+00 E= 2.925824D-01
MO Center= 2.9D-01, -1.2D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 9.047362 5 C pz 230 8.837382 9 C pz
259 -7.462983 10 C pz 228 6.661966 9 C px
285 6.685690 11 N s 257 -6.269632 10 C px
223 -6.041119 9 C s 171 5.989433 7 C py
172 5.903594 7 C pz 198 -5.466134 8 C s
Vector 104 Occ=0.000000D+00 E= 3.008736D-01
MO Center= 7.3D-01, -4.0D-01, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.245935 5 C px 114 -5.139178 5 C pz
44 -3.554506 2 N px 46 3.095384 2 N pz
141 -2.593420 6 C px 259 2.359533 10 C pz
169 2.332033 7 C s 113 1.967859 5 C py
227 -1.958983 9 C s 201 1.900169 8 C pz
Vector 105 Occ=0.000000D+00 E= 3.080461D-01
MO Center= -3.6D-01, 7.2D-01, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.782881 5 C s 227 -24.102684 9 C s
142 19.459668 6 C py 169 -18.958873 7 C s
172 16.280521 7 C pz 170 12.663089 7 C px
143 7.965975 6 C pz 140 7.747074 6 C s
200 -6.811901 8 C py 259 6.345164 10 C pz
Vector 106 Occ=0.000000D+00 E= 3.114218D-01
MO Center= -9.4D-02, 4.1D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 31.876098 7 C s 227 -23.098248 9 C s
200 -16.620802 8 C py 230 -15.923741 9 C pz
199 10.736516 8 C px 111 -9.741906 5 C s
228 -9.044593 9 C px 259 8.765644 10 C pz
44 7.291953 2 N px 45 -7.162019 2 N py
Vector 107 Occ=0.000000D+00 E= 3.127600D-01
MO Center= 7.8D-01, -2.8D-02, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.119174 7 C s 227 -11.766520 9 C s
199 8.085839 8 C px 200 -7.558262 8 C py
230 -7.209858 9 C pz 111 -7.145701 5 C s
228 -6.647578 9 C px 114 -5.369043 5 C pz
259 5.165608 10 C pz 45 -4.212109 2 N py
Vector 108 Occ=0.000000D+00 E= 3.244909D-01
MO Center= 1.2D+00, 5.6D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 7.066100 9 C pz 314 -6.374786 12 O s
228 -6.120960 9 C px 343 6.126954 13 O s
286 5.745869 11 N px 201 -4.522199 8 C pz
288 -4.299229 11 N pz 200 3.754861 8 C py
199 3.608707 8 C px 227 3.524760 9 C s
Vector 109 Occ=0.000000D+00 E= 3.356680D-01
MO Center= 6.9D-01, 4.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.677228 7 C s 111 -14.167600 5 C s
114 -6.589333 5 C pz 200 -5.960719 8 C py
46 5.002324 2 N pz 113 -3.881966 5 C py
44 3.809565 2 N px 285 3.727904 11 N s
72 3.546503 3 O s 112 -3.266203 5 C px
Vector 110 Occ=0.000000D+00 E= 3.411358D-01
MO Center= -7.5D-02, -4.5D-02, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.391954 7 C s 111 28.329102 5 C s
229 13.512336 9 C py 171 11.848594 7 C py
258 -10.994438 10 C py 72 -10.703103 3 O s
43 8.799677 2 N s 114 7.248385 5 C pz
227 6.901766 9 C s 401 -6.584011 16 H s
Vector 111 Occ=0.000000D+00 E= 3.476026D-01
MO Center= 1.1D-01, 9.0D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.857065 5 C s 169 -11.764600 7 C s
142 9.674731 6 C py 229 8.537939 9 C py
114 -7.796588 5 C pz 257 7.655646 10 C px
258 -6.929684 10 C py 201 -6.229514 8 C pz
259 6.213497 10 C pz 391 -5.884277 15 H s
Vector 112 Occ=0.000000D+00 E= 3.624645D-01
MO Center= 1.3D-01, 8.7D-01, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -10.278011 9 C px 259 10.203456 10 C pz
43 9.801075 2 N s 230 -9.749223 9 C pz
169 -9.035838 7 C s 111 7.519342 5 C s
257 7.205898 10 C px 229 6.651784 9 C py
14 -5.882152 1 O s 171 5.908409 7 C py
Vector 113 Occ=0.000000D+00 E= 3.677544D-01
MO Center= -5.6D-01, 3.2D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.449725 5 C s 227 -15.998714 9 C s
43 9.175092 2 N s 14 -7.388631 1 O s
285 6.983924 11 N s 45 -6.586587 2 N py
72 -6.060262 3 O s 143 6.052619 6 C pz
142 5.955456 6 C py 200 -5.787817 8 C py
Vector 114 Occ=0.000000D+00 E= 3.783135D-01
MO Center= -4.1D-01, 9.8D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.039796 9 C s 111 -13.913285 5 C s
200 11.326919 8 C py 172 -9.656227 7 C pz
285 9.247361 11 N s 169 -9.073810 7 C s
140 -8.395293 6 C s 170 -7.406983 7 C px
229 7.162412 9 C py 142 -6.949821 6 C py
Vector 115 Occ=0.000000D+00 E= 3.861572D-01
MO Center= -1.4D+00, 6.3D-03, -1.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 64.571081 5 C s 169 -44.777541 7 C s
43 -30.377365 2 N s 72 20.261542 3 O s
142 19.048351 6 C py 285 16.954383 11 N s
227 -13.981792 9 C s 143 11.716407 6 C pz
229 11.705008 9 C py 172 9.977787 7 C pz
Vector 116 Occ=0.000000D+00 E= 3.904578D-01
MO Center= 8.4D-01, -2.6D-01, 9.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 53.745202 9 C s 111 -30.834724 5 C s
200 27.719810 8 C py 169 -19.757596 7 C s
172 -18.110444 7 C pz 170 -17.027006 7 C px
142 -16.938841 6 C py 199 -16.100324 8 C px
43 15.138604 2 N s 230 11.861025 9 C pz
Vector 117 Occ=0.000000D+00 E= 4.005552D-01
MO Center= 1.0D+00, -2.8D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.900229 9 C s 169 19.756008 7 C s
230 -19.696451 9 C pz 228 -13.681138 9 C px
287 -9.484180 11 N py 372 9.107650 14 O s
199 8.785970 8 C px 200 -8.495134 8 C py
201 7.088156 8 C pz 285 6.612677 11 N s
Vector 118 Occ=0.000000D+00 E= 4.133609D-01
MO Center= 9.7D-01, -8.8D-01, 7.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -41.707319 11 N s 111 39.372090 5 C s
169 -20.414228 7 C s 314 12.788791 12 O s
343 12.803855 13 O s 140 12.021573 6 C s
172 11.686755 7 C pz 228 11.229938 9 C px
227 -10.267542 9 C s 143 9.919350 6 C pz
Vector 119 Occ=0.000000D+00 E= 4.259384D-01
MO Center= -4.0D-01, -2.1D-01, -6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.196202 5 C s 285 -17.123829 11 N s
169 -16.928722 7 C s 252 11.321922 10 C s
72 9.848310 3 O s 43 -9.070102 2 N s
136 8.926258 6 C s 143 8.628284 6 C pz
45 -7.332615 2 N py 230 6.978958 9 C pz
Vector 120 Occ=0.000000D+00 E= 4.317452D-01
MO Center= 3.3D-01, 3.1D-01, 4.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.401471 13 O s 314 9.831390 12 O s
286 -6.876461 11 N px 111 -5.704648 5 C s
288 5.310738 11 N pz 230 -4.199453 9 C pz
169 4.153328 7 C s 287 -3.720354 11 N py
43 2.929403 2 N s 142 -2.251123 6 C py
Vector 121 Occ=0.000000D+00 E= 4.376035D-01
MO Center= -7.4D-01, -3.9D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 38.028666 5 C s 14 24.233272 1 O s
43 -22.396016 2 N s 169 -19.162107 7 C s
142 17.953244 6 C py 45 15.985259 2 N py
285 -15.228807 11 N s 143 11.117807 6 C pz
72 -10.487386 3 O s 227 -9.784316 9 C s
Vector 122 Occ=0.000000D+00 E= 4.407496D-01
MO Center= -5.1D-01, 3.0D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.685125 7 C s 111 -19.413691 5 C s
72 -15.183956 3 O s 14 14.191881 1 O s
45 11.271417 2 N py 230 -9.280198 9 C pz
227 -8.530226 9 C s 285 7.471537 11 N s
200 -7.188386 8 C py 44 -6.568328 2 N px
Vector 123 Occ=0.000000D+00 E= 4.520769D-01
MO Center= 5.9D-01, 3.6D-02, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.723136 13 O s 314 15.620118 12 O s
286 -10.645022 11 N px 288 7.644253 11 N pz
287 -4.779685 11 N py 112 -3.271238 5 C px
111 -3.039733 5 C s 315 -2.659523 12 O px
169 2.530390 7 C s 346 2.287313 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.643471D-01
MO Center= -1.2D-01, 6.3D-01, -9.6D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.337861 12 O s 343 -8.677569 13 O s
169 5.295875 7 C s 286 -4.868773 11 N px
288 4.678111 11 N pz 287 -3.220346 11 N py
111 -3.200516 5 C s 199 2.285557 8 C px
227 -2.005354 9 C s 228 -1.896535 9 C px
Vector 125 Occ=0.000000D+00 E= 4.648170D-01
MO Center= -8.8D-01, 7.1D-01, -6.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.074111 7 C s 111 -12.493389 5 C s
227 -6.046942 9 C s 200 -5.811054 8 C py
230 -5.773080 9 C pz 90 -5.645153 4 H s
143 -4.956899 6 C pz 286 4.644569 11 N px
223 4.579187 9 C s 199 4.092923 8 C px
Vector 126 Occ=0.000000D+00 E= 4.908612D-01
MO Center= -1.4D-01, 5.1D-01, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.506376 7 C s 111 -21.681059 5 C s
285 9.957698 11 N s 165 -8.965353 7 C s
227 -8.348747 9 C s 230 -7.946723 9 C pz
229 -7.113339 9 C py 200 -6.303256 8 C py
252 -5.845636 10 C s 43 5.622053 2 N s
Vector 127 Occ=0.000000D+00 E= 4.950036D-01
MO Center= 1.0D-01, -7.2D-01, -3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.316922 13 O s 286 3.207146 11 N px
314 -3.177480 12 O s 169 -2.451970 7 C s
111 2.349094 5 C s 230 2.244465 9 C pz
288 -2.090914 11 N pz 114 1.676288 5 C pz
257 1.628969 10 C px 43 1.590936 2 N s
Vector 128 Occ=0.000000D+00 E= 5.078102D-01
MO Center= -3.1D-01, 4.5D-01, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.567792 7 C s 227 -29.644512 9 C s
200 -18.740690 8 C py 285 18.512778 11 N s
230 -13.695557 9 C pz 43 -13.442636 2 N s
199 11.233022 8 C px 114 -8.142123 5 C pz
223 -7.862345 9 C s 72 7.750990 3 O s
Vector 129 Occ=0.000000D+00 E= 5.086871D-01
MO Center= -3.6D-01, 3.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 30.062730 9 C s 111 -17.511062 5 C s
200 14.610505 8 C py 172 -11.488040 7 C pz
169 -10.195183 7 C s 107 10.018079 5 C s
199 -9.077456 8 C px 170 -8.258160 7 C px
230 6.768163 9 C pz 223 -6.374843 9 C s
Vector 130 Occ=0.000000D+00 E= 5.168234D-01
MO Center= -6.7D-01, 6.7D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.070070 7 C s 111 6.657482 5 C s
285 -6.022793 11 N s 43 4.871669 2 N s
107 -3.790980 5 C s 343 3.214299 13 O s
223 2.995289 9 C s 228 2.513845 9 C px
143 2.363262 6 C pz 199 -2.315829 8 C px
Vector 131 Occ=0.000000D+00 E= 5.297366D-01
MO Center= -3.5D-01, 5.2D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 12.320513 11 N s 111 12.155398 5 C s
227 -10.117066 9 C s 136 8.983272 6 C s
72 8.877403 3 O s 228 -7.667370 9 C px
223 7.363887 9 C s 230 -6.916902 9 C pz
43 -6.776936 2 N s 169 -6.774813 7 C s
Vector 132 Occ=0.000000D+00 E= 5.309877D-01
MO Center= -3.7D-01, 1.0D+00, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.124204 7 C s 107 5.666320 5 C s
111 -5.631473 5 C s 229 -4.264983 9 C py
136 -4.148885 6 C s 223 -3.492472 9 C s
72 -3.460839 3 O s 257 -3.388434 10 C px
44 -3.309849 2 N px 194 3.118603 8 C s
Vector 133 Occ=0.000000D+00 E= 5.405268D-01
MO Center= -3.8D-01, 2.8D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.359834 9 C s 169 -14.883924 7 C s
200 10.157312 8 C py 223 -10.198235 9 C s
229 9.335907 9 C py 171 9.183278 7 C py
170 -8.881550 7 C px 107 -8.497368 5 C s
142 -7.843138 6 C py 172 -7.000297 7 C pz
Vector 134 Occ=0.000000D+00 E= 5.501358D-01
MO Center= -3.8D-02, 8.4D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.888294 2 N s 111 6.026611 5 C s
72 -4.760032 3 O s 114 3.859328 5 C pz
227 -3.531058 9 C s 142 3.372643 6 C py
169 -2.962923 7 C s 172 2.831982 7 C pz
46 -2.473221 2 N pz 112 2.292379 5 C px
Vector 135 Occ=0.000000D+00 E= 5.526355D-01
MO Center= -2.6D-01, 6.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.102058 2 N s 111 12.973127 5 C s
72 -12.540095 3 O s 114 9.709604 5 C pz
227 -8.472049 9 C s 142 7.250048 6 C py
44 -6.728479 2 N px 46 -5.993110 2 N pz
285 5.817309 11 N s 112 5.727216 5 C px
Vector 136 Occ=0.000000D+00 E= 5.749094D-01
MO Center= -1.0D-01, 3.8D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.871449 2 N s 107 -8.145407 5 C s
285 6.438715 11 N s 72 -6.127968 3 O s
194 -5.519484 8 C s 165 5.099293 7 C s
227 -4.205279 9 C s 45 3.829643 2 N py
136 3.366720 6 C s 343 -3.266978 13 O s
Vector 137 Occ=0.000000D+00 E= 5.769902D-01
MO Center= -5.1D-01, 3.1D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.142995 2 N s 107 -13.020263 5 C s
285 11.037669 11 N s 72 -10.810503 3 O s
165 7.523670 7 C s 227 -7.346224 9 C s
194 -7.186477 8 C s 45 6.092772 2 N py
142 6.105710 6 C py 136 5.606717 6 C s
Vector 138 Occ=0.000000D+00 E= 5.813982D-01
MO Center= -6.5D-01, 7.6D-01, -3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.271089 2 N s 107 -3.265034 5 C s
72 -2.643784 3 O s 285 2.570695 11 N s
142 2.050141 6 C py 44 -1.835944 2 N px
172 1.816743 7 C pz 114 1.787275 5 C pz
165 1.793042 7 C s 227 -1.657192 9 C s
Vector 139 Occ=0.000000D+00 E= 6.013823D-01
MO Center= -8.3D-01, 4.6D-01, -8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 29.929139 9 C s 169 -16.389890 7 C s
200 15.538088 8 C py 111 -14.419972 5 C s
172 -12.867406 7 C pz 142 -11.030857 6 C py
252 11.055327 10 C s 230 10.622246 9 C pz
258 -10.414352 10 C py 199 -9.681286 8 C px
Vector 140 Occ=0.000000D+00 E= 6.123989D-01
MO Center= -3.3D-02, 1.0D+00, 5.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.409702 8 C s 111 12.157847 5 C s
43 11.928552 2 N s 227 -10.509385 9 C s
142 10.418891 6 C py 165 -9.238361 7 C s
285 -8.524919 11 N s 170 7.763249 7 C px
72 -7.266397 3 O s 172 6.867726 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.322072D-01
MO Center= -1.5D+00, 4.6D-02, -1.9D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.010923 12 O s 343 -3.492794 13 O s
286 -2.736295 11 N px 228 2.313637 9 C px
288 2.291582 11 N pz 230 -1.852653 9 C pz
287 -1.491055 11 N py 169 1.218932 7 C s
227 -1.160795 9 C s 200 -0.982416 8 C py
Vector 142 Occ=0.000000D+00 E= 6.357316D-01
MO Center= -6.5D-01, 1.6D+00, 1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.367157 7 C s 171 -16.540530 7 C py
227 -11.883919 9 C s 229 -11.055442 9 C py
111 -9.887788 5 C s 142 9.698035 6 C py
165 -8.998112 7 C s 170 8.199826 7 C px
401 8.104127 16 H s 113 -7.944074 5 C py
Vector 143 Occ=0.000000D+00 E= 6.373234D-01
MO Center= 1.6D-01, 8.7D-01, 4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.017414 7 C s 227 -16.857520 9 C s
111 -15.018038 5 C s 194 -11.082747 8 C s
200 -10.718858 8 C py 230 -10.557612 9 C pz
199 8.531071 8 C px 171 -8.479491 7 C py
229 -8.181524 9 C py 285 -7.167103 11 N s
Vector 144 Occ=0.000000D+00 E= 6.381293D-01
MO Center= -5.7D-02, 4.0D-01, 4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.994956 11 N px 169 3.363438 7 C s
230 -2.612350 9 C pz 252 -2.603773 10 C s
200 -2.536196 8 C py 107 -2.500683 5 C s
259 2.413621 10 C pz 285 -2.372726 11 N s
165 2.285289 7 C s 343 2.101899 13 O s
Vector 145 Occ=0.000000D+00 E= 6.562415D-01
MO Center= -5.1D-01, -5.2D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.777236 11 N s 252 -8.569442 10 C s
136 7.928359 6 C s 281 -7.280381 11 N s
39 3.849865 2 N s 14 -3.712869 1 O s
109 -3.715929 5 C py 113 -3.604325 5 C py
114 -3.324798 5 C pz 171 -3.182307 7 C py
Vector 146 Occ=0.000000D+00 E= 6.745857D-01
MO Center= -4.2D-01, -5.9D-03, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 45.767687 5 C s 169 -24.431075 7 C s
107 17.067107 5 C s 227 -15.301511 9 C s
142 15.011386 6 C py 43 -12.365292 2 N s
172 10.731475 7 C pz 258 -8.252002 10 C py
165 7.518236 7 C s 170 7.221249 7 C px
Vector 147 Occ=0.000000D+00 E= 6.776426D-01
MO Center= 3.9D-03, 2.8D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.639127 5 C s 169 -8.270383 7 C s
107 5.866709 5 C s 142 5.016478 6 C py
227 -4.557579 9 C s 43 -3.808805 2 N s
172 3.307152 7 C pz 343 3.221531 13 O s
314 -2.871427 12 O s 258 -2.706252 10 C py
Vector 148 Occ=0.000000D+00 E= 6.830966D-01
MO Center= -1.0D+00, 1.1D+00, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.871361 9 C s 165 -14.841948 7 C s
111 -11.700204 5 C s 136 10.878385 6 C s
200 9.725290 8 C py 172 -7.731804 7 C pz
169 -7.431771 7 C s 223 7.350380 9 C s
170 -6.663712 7 C px 139 5.828362 6 C pz
Vector 149 Occ=0.000000D+00 E= 6.921788D-01
MO Center= -5.0D-01, 3.9D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.161609 5 C s 169 -14.013004 7 C s
227 -11.221576 9 C s 107 10.128741 5 C s
14 -9.642129 1 O s 257 9.662343 10 C px
223 8.997973 9 C s 172 8.719577 7 C pz
259 8.629364 10 C pz 45 -7.890283 2 N py
Vector 150 Occ=0.000000D+00 E= 7.137934D-01
MO Center= -3.8D-01, 1.7D-01, -5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.239674 9 C s 252 -10.760192 10 C s
136 -10.246762 6 C s 194 -9.834531 8 C s
165 8.706867 7 C s 39 6.549064 2 N s
226 -4.111413 9 C pz 255 -4.005857 10 C pz
219 -3.932682 9 C s 43 3.866528 2 N s
Vector 151 Occ=0.000000D+00 E= 7.202216D-01
MO Center= -5.1D-01, 1.6D-01, -4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.205490 2 N pz 228 -1.202322 9 C px
112 1.125428 5 C px 282 -1.123009 11 N px
114 -1.081214 5 C pz 39 -1.058421 2 N s
224 1.060831 9 C px 44 -0.941234 2 N px
223 -0.933666 9 C s 284 0.879270 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.260635D-01
MO Center= -3.7D-01, -2.3D-01, -6.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.536537 5 C s 252 20.082106 10 C s
169 -14.864418 7 C s 227 -12.013424 9 C s
142 9.543436 6 C py 223 -9.059883 9 C s
39 8.438130 2 N s 136 7.683698 6 C s
72 -7.580517 3 O s 143 7.554040 6 C pz
Vector 153 Occ=0.000000D+00 E= 7.561730D-01
MO Center= 3.4D-01, -1.6D-01, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.456331 5 C s 109 8.612107 5 C py
225 -8.131541 9 C py 255 -7.189286 10 C pz
227 -7.007001 9 C s 285 6.916982 11 N s
108 -6.386239 5 C px 253 -6.309581 10 C px
194 5.799085 8 C s 196 -5.582853 8 C py
Vector 154 Occ=0.000000D+00 E= 7.649412D-01
MO Center= 1.1D-01, 6.0D-01, 5.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.162448 13 O s 314 -1.714419 12 O s
223 -1.331956 9 C s 310 1.288733 12 O s
196 -1.160525 8 C py 288 -1.121662 11 N pz
197 1.094291 8 C pz 111 -1.032636 5 C s
226 -1.004503 9 C pz 166 0.957144 7 C px
Vector 155 Occ=0.000000D+00 E= 7.657171D-01
MO Center= 1.7D-01, -1.2D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.950557 9 C s 252 -10.520089 10 C s
281 9.111483 11 N s 136 8.514592 6 C s
109 -7.950735 5 C py 111 7.190639 5 C s
108 4.356695 5 C px 138 -4.306569 6 C py
169 -3.909677 7 C s 285 -3.675181 11 N s
Vector 156 Occ=0.000000D+00 E= 7.736032D-01
MO Center= -1.3D+00, -3.0D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.949530 5 C px 314 -2.703717 12 O s
114 -2.580503 5 C pz 343 2.567851 13 O s
44 -2.467293 2 N px 286 2.290607 11 N px
46 2.155847 2 N pz 40 1.460685 2 N px
113 1.426618 5 C py 228 -1.337653 9 C px
Vector 157 Occ=0.000000D+00 E= 7.882809D-01
MO Center= 6.8D-01, -2.7D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.041800 11 N s 111 12.187544 5 C s
107 -8.452809 5 C s 252 8.330264 10 C s
169 -7.152790 7 C s 314 -7.133210 12 O s
343 -7.125862 13 O s 226 5.907935 9 C pz
43 -5.679976 2 N s 227 -5.623091 9 C s
Vector 158 Occ=0.000000D+00 E= 7.996425D-01
MO Center= 6.1D-01, -2.4D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 11.945821 10 C s 194 -9.957049 8 C s
230 -8.338070 9 C pz 285 6.651279 11 N s
228 -6.101408 9 C px 372 6.058406 14 O s
226 5.824293 9 C pz 259 5.518513 10 C pz
197 -4.758076 8 C pz 165 -4.718889 7 C s
Vector 159 Occ=0.000000D+00 E= 8.279396D-01
MO Center= 1.8D-01, 2.0D-02, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.211710 7 C s 227 -9.095156 9 C s
111 -7.771757 5 C s 223 -7.382637 9 C s
107 6.686053 5 C s 285 6.627608 11 N s
196 -6.349583 8 C py 225 -5.785046 9 C py
200 -5.068462 8 C py 229 -4.768042 9 C py
Vector 160 Occ=0.000000D+00 E= 8.521294D-01
MO Center= -1.1D-02, 3.1D-01, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.389338 11 N s 165 4.910553 7 C s
196 -3.689783 8 C py 227 -3.446947 9 C s
230 -3.410318 9 C pz 228 -3.389144 9 C px
223 -3.017788 9 C s 226 -3.014364 9 C pz
195 2.914526 8 C px 197 2.846828 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.541540D-01
MO Center= 1.5D-01, 6.0D-01, 3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.831605 7 C s 285 7.095623 11 N s
223 -6.655917 9 C s 196 -6.125002 8 C py
227 -6.001179 9 C s 195 5.603448 8 C px
230 -5.313771 9 C pz 228 -4.658156 9 C px
225 -4.469602 9 C py 226 -3.639149 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.750713D-01
MO Center= -2.0D-01, 2.4D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.633111 11 N px 284 -1.868024 11 N pz
343 1.865182 13 O s 314 -1.819108 12 O s
339 1.813253 13 O s 310 -1.629860 12 O s
137 -1.322817 6 C px 283 1.184422 11 N py
166 1.098830 7 C px 226 1.074926 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.948525D-01
MO Center= -5.9D-01, 8.1D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.471149 6 C py 167 -5.695275 7 C py
197 5.612175 8 C pz 111 -5.171021 5 C s
136 -4.779989 6 C s 195 4.412825 8 C px
165 4.347217 7 C s 109 4.293775 5 C py
169 4.091931 7 C s 372 -3.997469 14 O s
Vector 164 Occ=0.000000D+00 E= 9.110976D-01
MO Center= 3.2D-01, 3.5D-01, 6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.382061 9 C s 285 -8.401664 11 N s
111 -5.895830 5 C s 39 -4.591213 2 N s
200 4.424593 8 C py 196 4.378650 8 C py
230 4.386126 9 C pz 228 4.263028 9 C px
136 -3.657154 6 C s 109 -3.500387 5 C py
Vector 165 Occ=0.000000D+00 E= 9.307522D-01
MO Center= -4.6D-01, 3.5D-02, -5.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.898808 9 C s 169 -5.574148 7 C s
110 -4.886608 5 C pz 136 4.724122 6 C s
43 -4.362135 2 N s 111 4.358052 5 C s
281 4.177351 11 N s 39 -3.938450 2 N s
165 -3.945713 7 C s 196 3.581587 8 C py
Vector 166 Occ=0.000000D+00 E= 9.322469D-01
MO Center= -4.1D-01, 1.7D-01, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.392456 9 C s 169 -6.131161 7 C s
111 5.970533 5 C s 136 5.836816 6 C s
43 -5.024465 2 N s 165 -4.404249 7 C s
39 -4.379098 2 N s 281 4.387574 11 N s
285 4.388561 11 N s 109 -4.140217 5 C py
Vector 167 Occ=0.000000D+00 E= 9.493214D-01
MO Center= -4.5D-02, -2.5D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.766999 2 N s 110 2.170806 5 C pz
223 -2.052426 9 C s 194 1.927206 8 C s
43 1.775968 2 N s 72 -1.566832 3 O s
109 1.247552 5 C py 310 1.201631 12 O s
285 -1.022769 11 N s 225 -0.968630 9 C py
Vector 168 Occ=0.000000D+00 E= 9.597944D-01
MO Center= 1.1D-01, 1.0D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.685647 2 N s 194 8.305400 8 C s
165 -7.983047 7 C s 223 -5.999642 9 C s
110 4.593584 5 C pz 109 3.964791 5 C py
227 3.565654 9 C s 136 3.504729 6 C s
167 3.390688 7 C py 196 -2.668322 8 C py
Vector 169 Occ=0.000000D+00 E= 9.800671D-01
MO Center= -1.4D+00, 1.2D-01, -1.7D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.749789 5 C s 165 1.659738 7 C s
136 -1.202996 6 C s 69 -1.189500 3 O px
169 -0.954061 7 C s 194 -0.929381 8 C s
44 -0.903719 2 N px 73 0.878190 3 O px
257 0.831609 10 C px 339 -0.784493 13 O s
Vector 170 Occ=0.000000D+00 E= 9.869908D-01
MO Center= -1.5D+00, 7.8D-02, -1.9D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.286255 5 C s 169 -26.530744 7 C s
142 11.171996 6 C py 143 10.160584 6 C pz
227 -9.801591 9 C s 172 6.545797 7 C pz
107 -6.460145 5 C s 259 5.856299 10 C pz
257 5.362877 10 C px 72 4.725925 3 O s
Vector 171 Occ=0.000000D+00 E= 9.924835D-01
MO Center= -7.8D-02, 2.7D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.088692 5 C s 169 -8.015435 7 C s
143 3.140530 6 C pz 142 2.817212 6 C py
72 2.447272 3 O s 227 -2.267776 9 C s
107 -2.105064 5 C s 43 -2.071468 2 N s
194 2.021799 8 C s 230 1.961095 9 C pz
Vector 172 Occ=0.000000D+00 E= 1.003633D+00
MO Center= 2.9D-01, 1.4D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.754432 5 C s 169 -6.872466 7 C s
197 -6.841638 8 C pz 194 6.166965 8 C s
368 6.161417 14 O s 165 -5.973746 7 C s
72 5.800383 3 O s 196 -5.632157 8 C py
225 -5.293458 9 C py 43 -5.010978 2 N s
Vector 173 Occ=0.000000D+00 E= 1.014624D+00
MO Center= -3.9D-01, -1.2D+00, -1.2D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.562789 13 O s 46 1.538495 2 N pz
11 -1.327557 1 O px 111 1.300369 5 C s
72 1.286614 3 O s 284 -1.129602 11 N pz
339 1.107183 13 O s 15 1.090742 1 O px
44 -1.065526 2 N px 45 -1.017935 2 N py
Vector 174 Occ=0.000000D+00 E= 1.025002D+00
MO Center= -3.9D-01, -1.0D-01, -5.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.769655 3 O s 252 -6.647254 10 C s
43 -5.801221 2 N s 165 -4.555309 7 C s
44 4.444643 2 N px 254 -4.248659 10 C py
228 -3.921148 9 C px 230 -3.926694 9 C pz
107 3.900332 5 C s 259 3.807166 10 C pz
Vector 175 Occ=0.000000D+00 E= 1.031256D+00
MO Center= 1.1D+00, -1.3D+00, 7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 -0.968095 12 O py 257 0.880274 10 C px
285 -0.874509 11 N s 343 0.855561 13 O s
339 -0.834395 13 O s 341 0.816077 13 O py
342 0.792895 13 O pz 259 -0.747721 10 C pz
112 -0.742428 5 C px 310 0.738426 12 O s
Vector 176 Occ=0.000000D+00 E= 1.038890D+00
MO Center= -4.0D-01, 8.6D-01, -4.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.570617 3 O s 43 -2.252149 2 N s
111 2.141790 5 C s 227 -2.113369 9 C s
282 -1.614509 11 N px 314 1.338650 12 O s
310 1.143180 12 O s 46 1.075188 2 N pz
253 1.014498 10 C px 228 -1.006412 9 C px
Vector 177 Occ=0.000000D+00 E= 1.049932D+00
MO Center= 7.7D-01, 2.5D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.981611 5 C s 227 -14.646718 9 C s
136 12.954090 6 C s 43 -10.608381 2 N s
223 -8.380642 9 C s 107 -7.881065 5 C s
252 7.813575 10 C s 72 7.683930 3 O s
110 -6.548163 5 C pz 142 6.118812 6 C py
Vector 178 Occ=0.000000D+00 E= 1.065754D+00
MO Center= -2.9D-01, -7.5D-01, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.977697 9 C s 111 -11.685985 5 C s
136 10.250202 6 C s 223 -9.278367 9 C s
14 -8.496084 1 O s 165 -8.444327 7 C s
43 6.889854 2 N s 229 6.298809 9 C py
142 -6.194137 6 C py 172 -5.945644 7 C pz
Vector 179 Occ=0.000000D+00 E= 1.068303D+00
MO Center= 1.1D+00, -2.8D-01, 1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 4.563506 13 O s 314 -4.078134 12 O s
282 3.464231 11 N px 310 -3.356890 12 O s
339 3.140936 13 O s 286 3.106978 11 N px
107 3.049123 5 C s 227 2.744281 9 C s
284 -2.666959 11 N pz 311 2.173792 12 O px
Vector 180 Occ=0.000000D+00 E= 1.073209D+00
MO Center= -6.0D-01, -5.6D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 27.352045 5 C s 252 -21.074697 10 C s
194 -20.729109 8 C s 136 -20.266051 6 C s
165 17.855295 7 C s 223 16.564438 9 C s
43 -11.306501 2 N s 254 -10.005733 10 C py
167 -8.970135 7 C py 14 7.778530 1 O s
Vector 181 Occ=0.000000D+00 E= 1.078760D+00
MO Center= 9.2D-01, 7.3D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 25.865548 5 C s 227 -17.573329 9 C s
169 -9.111062 7 C s 165 8.927213 7 C s
142 8.242409 6 C py 172 7.463632 7 C pz
252 -5.961440 10 C s 143 5.599210 6 C pz
230 -5.208561 9 C pz 259 5.131239 10 C pz
Vector 182 Occ=0.000000D+00 E= 1.090873D+00
MO Center= -8.1D-01, 6.7D-01, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.367061 6 C s 223 -13.089175 9 C s
39 -12.404723 2 N s 14 11.368118 1 O s
194 9.234782 8 C s 109 -8.671565 5 C py
165 -8.021417 7 C s 45 7.389050 2 N py
72 -7.330134 3 O s 43 -6.251256 2 N s
Vector 183 Occ=0.000000D+00 E= 1.097113D+00
MO Center= 1.2D-01, 2.1D-01, 2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.893079 6 C s 223 -3.387708 9 C s
194 3.176970 8 C s 165 -3.144532 7 C s
252 3.071821 10 C s 314 2.916558 12 O s
343 -2.890512 13 O s 39 -2.486000 2 N s
111 -2.325930 5 C s 110 -2.220540 5 C pz
Vector 184 Occ=0.000000D+00 E= 1.098159D+00
MO Center= -1.2D-01, 3.2D-02, -1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 29.488118 10 C s 165 -26.556680 7 C s
194 21.063049 8 C s 136 18.655920 6 C s
223 -16.211373 9 C s 107 -12.818309 5 C s
254 12.268565 10 C py 43 -11.937147 2 N s
285 -11.903743 11 N s 110 -10.885379 5 C pz
Vector 185 Occ=0.000000D+00 E= 1.109916D+00
MO Center= 4.2D-01, -1.9D-01, 4.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.076121 10 C s 165 -4.095521 7 C s
136 3.830362 6 C s 314 3.703052 12 O s
194 3.581798 8 C s 223 -3.324899 9 C s
343 -2.999809 13 O s 43 -2.549182 2 N s
107 -2.271111 5 C s 254 2.282284 10 C py
Vector 186 Occ=0.000000D+00 E= 1.117182D+00
MO Center= -1.6D-01, 1.2D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.980924 7 C s 136 -20.533347 6 C s
252 -13.384486 10 C s 107 11.652183 5 C s
223 11.206889 9 C s 169 -10.894358 7 C s
194 -9.786435 8 C s 167 -7.436867 7 C py
227 7.082705 9 C s 109 6.858919 5 C py
Vector 187 Occ=0.000000D+00 E= 1.120020D+00
MO Center= -9.6D-02, 5.8D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.117417 5 C s 136 -11.297830 6 C s
194 -10.118383 8 C s 110 8.671982 5 C pz
169 -8.525193 7 C s 223 7.620754 9 C s
43 7.137742 2 N s 39 6.940304 2 N s
107 6.762618 5 C s 252 -6.572514 10 C s
Vector 188 Occ=0.000000D+00 E= 1.128363D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.551534 13 O s 314 8.396863 12 O s
286 -3.955896 11 N px 288 3.061082 11 N pz
228 -2.502849 9 C px 199 2.484567 8 C px
282 -2.292771 11 N px 287 -1.996127 11 N py
201 -1.851727 8 C pz 284 1.601621 11 N pz
Vector 189 Occ=0.000000D+00 E= 1.137268D+00
MO Center= -6.3D-01, -4.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.752623 1 O s 72 -13.948765 3 O s
252 -13.775163 10 C s 45 11.175312 2 N py
223 9.467336 9 C s 227 6.668517 9 C s
110 6.104949 5 C pz 39 5.516499 2 N s
44 -5.362816 2 N px 108 5.268373 5 C px
Vector 190 Occ=0.000000D+00 E= 1.152865D+00
MO Center= 2.9D-01, 4.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.400797 7 C s 227 -27.513245 9 C s
200 -15.881807 8 C py 136 -13.333142 6 C s
43 11.651185 2 N s 199 10.493044 8 C px
109 9.446669 5 C py 230 -8.784286 9 C pz
229 -7.945319 9 C py 165 -7.537121 7 C s
Vector 191 Occ=0.000000D+00 E= 1.155794D+00
MO Center= 1.0D+00, -2.8D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.963194 13 O s 314 -9.888409 12 O s
286 7.551820 11 N px 227 -7.083533 9 C s
169 6.501300 7 C s 288 -5.741121 11 N pz
200 -3.817569 8 C py 199 3.732068 8 C px
287 3.697480 11 N py 229 -3.664097 9 C py
Vector 192 Occ=0.000000D+00 E= 1.159896D+00
MO Center= 4.4D-01, -1.9D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.950936 5 C s 285 -17.098923 11 N s
227 -13.371595 9 C s 314 9.213804 12 O s
39 -7.486683 2 N s 172 7.377214 7 C pz
200 -7.031027 8 C py 107 6.422275 5 C s
142 5.838139 6 C py 194 -5.589824 8 C s
Vector 193 Occ=0.000000D+00 E= 1.169526D+00
MO Center= -5.1D-01, -1.9D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.799705 7 C s 111 -16.282333 5 C s
107 -7.648979 5 C s 39 6.560556 2 N s
200 -6.425346 8 C py 14 5.850896 1 O s
227 -5.852630 9 C s 45 5.400915 2 N py
229 -4.969729 9 C py 230 -4.471871 9 C pz
Vector 194 Occ=0.000000D+00 E= 1.196176D+00
MO Center= 2.5D-01, 3.0D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 25.207433 5 C s 169 -16.133812 7 C s
285 -16.133218 11 N s 223 13.047388 9 C s
252 -12.207346 10 C s 165 10.034828 7 C s
230 9.047156 9 C pz 228 7.314531 9 C px
142 7.151690 6 C py 143 6.987682 6 C pz
Vector 195 Occ=0.000000D+00 E= 1.197751D+00
MO Center= -3.6D-01, 4.8D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.048055 6 C s 252 18.458192 10 C s
43 -14.062468 2 N s 165 -12.786441 7 C s
111 9.678518 5 C s 223 -9.502070 9 C s
72 6.763127 3 O s 254 6.502633 10 C py
227 -6.219814 9 C s 114 -5.615766 5 C pz
Vector 196 Occ=0.000000D+00 E= 1.204922D+00
MO Center= 3.3D-01, -1.7D-02, 4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.570649 13 O s 314 -6.495332 12 O s
43 4.460307 2 N s 286 4.197968 11 N px
288 -3.745816 11 N pz 285 -3.382311 11 N s
227 3.030101 9 C s 339 -2.618708 13 O s
287 2.313633 11 N py 223 -2.264711 9 C s
Vector 197 Occ=0.000000D+00 E= 1.209338D+00
MO Center= -2.8D-01, -2.3D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.064699 9 C s 43 18.015728 2 N s
111 -15.152099 5 C s 223 -11.632821 9 C s
285 -10.461257 11 N s 14 -9.279434 1 O s
200 8.646614 8 C py 72 -7.639172 3 O s
142 -6.680724 6 C py 68 6.512410 3 O s
Vector 198 Occ=0.000000D+00 E= 1.221866D+00
MO Center= 2.9D-01, 7.0D-01, 7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.150474 7 C s 227 -14.160497 9 C s
107 11.134943 5 C s 194 -10.690341 8 C s
200 -9.444363 8 C py 285 8.660585 11 N s
72 -6.584805 3 O s 230 -6.490781 9 C pz
225 6.385643 9 C py 199 5.964540 8 C px
Vector 199 Occ=0.000000D+00 E= 1.232416D+00
MO Center= -4.8D-02, 3.0D-01, 5.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.829208 9 C s 223 16.260003 9 C s
169 -11.436965 7 C s 200 10.940331 8 C py
194 -10.154181 8 C s 111 -8.747520 5 C s
43 7.810845 2 N s 172 -7.407835 7 C pz
199 -6.387726 8 C px 72 -5.762477 3 O s
Vector 200 Occ=0.000000D+00 E= 1.242619D+00
MO Center= -2.8D-01, 1.2D-02, -3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.668353 6 C s 109 -10.975743 5 C py
72 9.841111 3 O s 165 -9.709644 7 C s
107 9.354856 5 C s 255 9.295389 10 C pz
253 8.574576 10 C px 252 -8.455757 10 C s
223 -7.367914 9 C s 108 7.133321 5 C px
Vector 201 Occ=0.000000D+00 E= 1.252649D+00
MO Center= 2.7D-01, 5.6D-02, 3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.030614 5 C s 169 -9.528890 7 C s
194 -8.449694 8 C s 227 6.763355 9 C s
314 6.731276 12 O s 223 6.462037 9 C s
165 6.113571 7 C s 343 -5.787491 13 O s
136 -5.756917 6 C s 252 -4.744535 10 C s
Vector 202 Occ=0.000000D+00 E= 1.254768D+00
MO Center= -2.1D-01, 2.6D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.403601 5 C s 169 -11.428826 7 C s
194 -11.040740 8 C s 227 8.292957 9 C s
252 -7.822955 10 C s 72 7.519380 3 O s
138 6.759342 6 C py 200 5.742986 8 C py
197 5.272834 8 C pz 43 -5.232068 2 N s
Vector 203 Occ=0.000000D+00 E= 1.290644D+00
MO Center= 3.6D-02, -6.8D-02, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.210093 5 C s 136 -11.666537 6 C s
43 -11.181925 2 N s 14 9.950200 1 O s
252 9.273478 10 C s 10 -7.210696 1 O s
223 -7.136891 9 C s 111 6.949752 5 C s
339 6.975924 13 O s 165 6.068630 7 C s
Vector 204 Occ=0.000000D+00 E= 1.294344D+00
MO Center= 2.8D-02, -1.1D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -12.934733 5 C s 136 12.788377 6 C s
43 12.557048 2 N s 252 -11.111661 10 C s
14 -10.653680 1 O s 111 -10.046220 5 C s
10 7.760347 1 O s 165 -7.507329 7 C s
223 7.432544 9 C s 310 -6.584082 12 O s
Vector 205 Occ=0.000000D+00 E= 1.306798D+00
MO Center= 2.6D-02, 1.6D-01, 6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.000668 7 C s 252 -11.734968 10 C s
111 11.556105 5 C s 107 10.943068 5 C s
139 -9.465612 6 C pz 108 8.528360 5 C px
223 8.306465 9 C s 368 -8.027532 14 O s
110 7.616556 5 C pz 168 -7.628243 7 C pz
Vector 206 Occ=0.000000D+00 E= 1.313252D+00
MO Center= -5.2D-01, 3.3D-01, -5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.968412 13 O s 314 -1.738961 12 O s
286 1.621065 11 N px 107 -1.424558 5 C s
180 1.297309 7 C dxy 252 1.251643 10 C s
108 -1.209707 5 C px 43 -1.195228 2 N s
114 -1.064881 5 C pz 183 -1.052365 7 C dyz
Vector 207 Occ=0.000000D+00 E= 1.319876D+00
MO Center= -1.5D-01, 2.4D-01, -6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.673303 11 N s 111 -8.002178 5 C s
43 7.753527 2 N s 368 6.190936 14 O s
165 -5.542732 7 C s 197 -4.707272 8 C pz
169 4.571281 7 C s 136 4.402912 6 C s
72 -4.354906 3 O s 314 -4.294313 12 O s
Vector 208 Occ=0.000000D+00 E= 1.324638D+00
MO Center= -4.0D-01, 1.3D-01, -4.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.460972 5 C s 252 -17.012103 10 C s
136 -14.392040 6 C s 223 11.171533 9 C s
227 10.207530 9 C s 226 -9.201324 9 C pz
194 8.765636 8 C s 255 -7.881036 10 C pz
254 -7.675605 10 C py 230 6.566859 9 C pz
Vector 209 Occ=0.000000D+00 E= 1.340612D+00
MO Center= -9.1D-01, 3.5D-01, -1.0D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.661777 10 C s 285 -10.587015 11 N s
136 -9.232685 6 C s 165 9.139369 7 C s
109 -8.042842 5 C py 139 -7.241305 6 C pz
255 7.167603 10 C pz 43 7.092833 2 N s
168 -6.637835 7 C pz 138 -6.148256 6 C py
Vector 210 Occ=0.000000D+00 E= 1.350964D+00
MO Center= -5.4D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 20.477639 9 C s 194 -8.969243 8 C s
252 -8.078885 10 C s 39 -7.807267 2 N s
109 -6.917307 5 C py 169 -6.241484 7 C s
196 4.861323 8 C py 225 4.783455 9 C py
138 -4.358163 6 C py 219 -4.345868 9 C s
Vector 211 Occ=0.000000D+00 E= 1.374056D+00
MO Center= -9.5D-01, 1.4D+00, -5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.388921 8 C s 252 17.128567 10 C s
223 -15.856721 9 C s 107 -13.056365 5 C s
165 -12.604220 7 C s 227 12.485995 9 C s
111 -11.539191 5 C s 197 -7.391358 8 C pz
285 -7.260572 11 N s 142 -6.805595 6 C py
Vector 212 Occ=0.000000D+00 E= 1.380327D+00
MO Center= 6.2D-02, 1.8D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 18.080203 10 C s 107 -10.126917 5 C s
109 8.914162 5 C py 111 8.259579 5 C s
165 8.287336 7 C s 169 -8.035784 7 C s
225 -7.399248 9 C py 196 -7.298684 8 C py
138 6.778423 6 C py 195 6.625395 8 C px
Vector 213 Occ=0.000000D+00 E= 1.395974D+00
MO Center= 1.8D-01, -8.2D-02, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.410503 8 C s 196 -9.218902 8 C py
225 -8.244141 9 C py 223 -8.145550 9 C s
136 7.252403 6 C s 252 -6.787701 10 C s
111 -5.619022 5 C s 169 5.274629 7 C s
165 -5.033286 7 C s 368 4.952103 14 O s
Vector 214 Occ=0.000000D+00 E= 1.400061D+00
MO Center= 2.6D-02, -2.3D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.122331 9 C s 196 5.896391 8 C py
225 5.606681 9 C py 194 -5.477643 8 C s
111 3.010176 5 C s 169 -2.887356 7 C s
168 -2.818220 7 C pz 197 2.452866 8 C pz
368 -2.309570 14 O s 252 2.114176 10 C s
Vector 215 Occ=0.000000D+00 E= 1.414449D+00
MO Center= -1.3D-01, -1.6D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.330596 6 C s 165 -1.323637 7 C s
154 1.220667 6 C dyz 122 -1.126346 5 C dxy
151 -1.068817 6 C dxy 137 1.049213 6 C px
107 -1.037509 5 C s 197 -1.028890 8 C pz
111 -0.973395 5 C s 224 -0.909989 9 C px
Vector 216 Occ=0.000000D+00 E= 1.430642D+00
MO Center= 2.0D-01, 7.7D-01, 6.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.870325 7 C s 136 -11.889648 6 C s
194 -8.619012 8 C s 285 8.530916 11 N s
168 -7.082614 7 C pz 196 6.637848 8 C py
138 -6.320717 6 C py 227 6.287605 9 C s
139 -6.200131 6 C pz 111 -5.872076 5 C s
Vector 217 Occ=0.000000D+00 E= 1.446857D+00
MO Center= 3.3D-02, 5.2D-01, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 26.654099 6 C s 223 -25.851712 9 C s
252 24.184011 10 C s 165 -23.661434 7 C s
194 22.117537 8 C s 107 -19.990442 5 C s
169 -9.424029 7 C s 167 8.426321 7 C py
109 -7.673226 5 C py 39 -7.606987 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463740D+00
MO Center= 1.0D+00, -2.6D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.567419 6 C s 194 6.292208 8 C s
223 -6.171866 9 C s 252 5.626355 10 C s
165 -5.299620 7 C s 111 4.368424 5 C s
169 -3.152886 7 C s 39 -2.577967 2 N s
107 -2.457446 5 C s 285 -2.360404 11 N s
Vector 219 Occ=0.000000D+00 E= 1.473465D+00
MO Center= -5.1D-01, 7.8D-01, -2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.184018 5 C s 107 9.119911 5 C s
169 -9.001572 7 C s 171 6.715880 7 C py
165 5.982491 7 C s 138 5.656251 6 C py
196 -5.644742 8 C py 113 4.849430 5 C py
109 4.629843 5 C py 168 4.525648 7 C pz
Vector 220 Occ=0.000000D+00 E= 1.511229D+00
MO Center= 4.2D-01, -4.6D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.681839 7 C s 165 -4.401238 7 C s
227 -3.895389 9 C s 136 3.277745 6 C s
194 3.061393 8 C s 111 -2.786415 5 C s
229 -2.605346 9 C py 107 -2.340977 5 C s
171 -2.346702 7 C py 223 -2.333987 9 C s
Vector 221 Occ=0.000000D+00 E= 1.517068D+00
MO Center= -3.8D-01, 2.1D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -15.791371 7 C s 165 14.469473 7 C s
194 -12.431264 8 C s 227 12.325688 9 C s
136 -11.188739 6 C s 223 10.109262 9 C s
225 6.806281 9 C py 258 -6.767167 10 C py
281 6.770247 11 N s 229 6.640569 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534484D+00
MO Center= -5.3D-01, -1.7D-02, -7.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.346682 5 C s 165 -12.843185 7 C s
136 10.637615 6 C s 194 10.118494 8 C s
169 -9.644253 7 C s 252 9.621645 10 C s
142 7.297606 6 C py 227 -6.775850 9 C s
223 -6.342325 9 C s 197 -5.137747 8 C pz
Vector 223 Occ=0.000000D+00 E= 1.562756D+00
MO Center= -3.9D-01, 1.3D-01, -4.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.373038 5 C s 281 -5.967367 11 N s
194 5.757133 8 C s 107 5.728360 5 C s
368 5.024629 14 O s 197 -4.910292 8 C pz
226 4.865564 9 C pz 43 -4.768532 2 N s
223 -4.701524 9 C s 227 -4.658860 9 C s
Vector 224 Occ=0.000000D+00 E= 1.565179D+00
MO Center= -3.0D-01, 3.9D-02, -4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.538817 5 C s 107 5.650493 5 C s
281 -4.846372 11 N s 194 4.396720 8 C s
227 -4.234558 9 C s 43 -4.191958 2 N s
197 -4.152319 8 C pz 226 4.155490 9 C pz
368 3.945799 14 O s 169 -3.417880 7 C s
Vector 225 Occ=0.000000D+00 E= 1.600705D+00
MO Center= -6.2D-01, 3.5D-01, -6.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.833215 9 C s 107 8.064555 5 C s
111 6.885276 5 C s 136 -5.308014 6 C s
194 -4.534717 8 C s 42 -4.004045 2 N pz
39 -3.955780 2 N s 165 3.957768 7 C s
169 -3.589302 7 C s 43 -3.455561 2 N s
Vector 226 Occ=0.000000D+00 E= 1.615757D+00
MO Center= -2.0D+00, -1.2D-01, -2.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.893664 3 O dxy 87 -0.796191 3 O dzz
84 0.654376 3 O dxz 40 -0.581170 2 N px
95 0.558139 4 H px 25 0.528702 1 O dxy
42 0.525427 2 N pz 82 0.506656 3 O dxx
44 0.466741 2 N px 122 -0.439528 5 C dxy
Vector 227 Occ=0.000000D+00 E= 1.642349D+00
MO Center= 2.6D-01, 2.7D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 11.625131 9 C s 223 -9.431657 9 C s
169 -6.999900 7 C s 200 6.822781 8 C py
252 5.326420 10 C s 172 -5.259587 7 C pz
111 -5.164622 5 C s 170 -4.092795 7 C px
39 -3.980420 2 N s 110 -3.928513 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.647987D+00
MO Center= 5.5D-01, 1.1D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.235286 9 C s 165 15.168754 7 C s
252 -12.479192 10 C s 136 -10.711149 6 C s
281 10.355744 11 N s 194 -9.327148 8 C s
197 8.739522 8 C pz 368 -7.748771 14 O s
111 7.138831 5 C s 224 -6.672834 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668227D+00
MO Center= -2.0D-01, 1.1D-02, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.589187 11 N s 111 8.220700 5 C s
165 7.840720 7 C s 194 -7.652041 8 C s
224 -6.641560 9 C px 226 -6.491748 9 C pz
197 6.358487 8 C pz 41 -6.266952 2 N py
108 -6.126465 5 C px 109 5.339371 5 C py
Vector 230 Occ=0.000000D+00 E= 1.706046D+00
MO Center= 1.6D+00, -8.1D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.450615 13 O s 310 -3.274288 12 O s
282 3.091986 11 N px 284 -3.001596 11 N pz
283 2.154894 11 N py 252 -1.940404 10 C s
224 -1.767460 9 C px 165 1.427132 7 C s
311 1.254033 12 O px 195 1.228752 8 C px
Vector 231 Occ=0.000000D+00 E= 1.714641D+00
MO Center= -1.1D+00, -6.2D-01, -1.8D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.882355 10 C s 111 -7.341809 5 C s
109 7.259375 5 C py 223 -7.263963 9 C s
136 -5.945525 6 C s 281 -5.213601 11 N s
43 4.871164 2 N s 169 4.500767 7 C s
41 -4.411223 2 N py 68 3.516857 3 O s
Vector 232 Occ=0.000000D+00 E= 1.733212D+00
MO Center= 6.5D-01, -3.7D-01, 6.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -6.895238 11 N s 39 6.528169 2 N s
223 -6.480808 9 C s 226 5.800476 9 C pz
110 4.955967 5 C pz 108 4.763118 5 C px
41 4.129174 2 N py 196 4.128052 8 C py
255 4.032590 10 C pz 252 3.669815 10 C s
Vector 233 Occ=0.000000D+00 E= 1.756115D+00
MO Center= 9.0D-01, 1.6D-01, 9.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.357310 8 C s 225 -5.207033 9 C py
223 -4.848584 9 C s 196 -3.925423 8 C py
255 -3.455402 10 C pz 165 -3.277133 7 C s
226 -3.160103 9 C pz 253 -3.001233 10 C px
227 -2.494137 9 C s 169 2.290868 7 C s
Vector 234 Occ=0.000000D+00 E= 1.763375D+00
MO Center= 6.0D-01, 4.6D-02, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.336013 8 C s 223 -5.218422 9 C s
225 -4.727522 9 C py 165 -3.813916 7 C s
196 -3.772465 8 C py 226 -3.133949 9 C pz
255 -2.905612 10 C pz 136 2.673001 6 C s
253 -2.421747 10 C px 227 -2.401594 9 C s
Vector 235 Occ=0.000000D+00 E= 1.794904D+00
MO Center= -2.1D-01, 8.0D-02, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.049190 2 N s 252 13.970148 10 C s
223 -12.169516 9 C s 281 -10.131498 11 N s
107 -9.367917 5 C s 224 9.264341 9 C px
194 9.104744 8 C s 109 8.963393 5 C py
226 8.490527 9 C pz 197 -7.840882 8 C pz
Vector 236 Occ=0.000000D+00 E= 1.799790D+00
MO Center= 5.8D-01, -3.5D-01, 5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.389845 11 N s 281 -5.308664 11 N s
314 -3.507811 12 O s 107 3.400092 5 C s
343 -3.382599 13 O s 39 -3.155444 2 N s
252 -2.597853 10 C s 282 2.445396 11 N px
389 2.348833 15 H s 165 2.267812 7 C s
Vector 237 Occ=0.000000D+00 E= 1.840691D+00
MO Center= -9.3D-02, -3.4D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -15.375894 10 C s 39 14.801744 2 N s
225 -9.617891 9 C py 255 -8.474018 10 C pz
226 -8.324342 9 C pz 110 7.691512 5 C pz
223 7.323909 9 C s 109 6.292590 5 C py
42 4.965885 2 N pz 285 4.828363 11 N s
Vector 238 Occ=0.000000D+00 E= 1.849829D+00
MO Center= 2.9D-02, 4.3D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.413767 11 N s 165 5.203044 7 C s
136 -4.508595 6 C s 39 4.384211 2 N s
227 -4.163097 9 C s 139 -3.204137 6 C pz
168 -3.069051 7 C pz 110 2.844717 5 C pz
153 -2.805211 6 C dyy 197 2.653857 8 C pz
Vector 239 Occ=0.000000D+00 E= 1.893606D+00
MO Center= 5.7D-02, 5.6D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.663910 10 C s 107 8.240741 5 C s
136 -8.102741 6 C s 165 7.046969 7 C s
223 7.001204 9 C s 39 -6.209295 2 N s
197 3.675377 8 C pz 111 -3.512351 5 C s
194 -3.473027 8 C s 368 -3.312904 14 O s
Vector 240 Occ=0.000000D+00 E= 1.915717D+00
MO Center= -1.3D+00, -2.1D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.047580 2 N s 53 -1.027810 2 N dxx
86 -0.842671 3 O dyz 122 -0.770299 5 C dxy
58 0.663639 2 N dzz 83 0.654062 3 O dxy
82 -0.631772 3 O dxx 123 -0.628573 5 C dxz
69 -0.614701 3 O px 124 -0.603719 5 C dyy
Vector 241 Occ=0.000000D+00 E= 1.917852D+00
MO Center= -8.3D-01, -1.1D-01, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.647566 2 N s 111 7.899086 5 C s
107 -6.944012 5 C s 252 5.627232 10 C s
169 -4.401119 7 C s 122 4.003105 5 C dxy
226 3.930885 9 C pz 136 3.846048 6 C s
35 -3.723417 2 N s 138 -3.535058 6 C py
Vector 242 Occ=0.000000D+00 E= 1.955001D+00
MO Center= 7.7D-01, 3.9D-01, 1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.892272 11 N dxx 299 0.835642 11 N dyz
252 -0.821391 10 C s 213 -0.797002 8 C dzz
326 0.728219 12 O dxz 383 0.690144 14 O dxy
355 -0.675263 13 O dxz 387 -0.665997 14 O dzz
208 0.657758 8 C dxx 369 -0.631294 14 O px
Vector 243 Occ=0.000000D+00 E= 1.991156D+00
MO Center= 3.7D-01, 6.7D-01, 8.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.794120 10 C s 165 8.674175 7 C s
136 -7.900679 6 C s 107 7.193016 5 C s
223 6.354241 9 C s 281 -6.143462 11 N s
197 4.356755 8 C pz 190 -4.264312 8 C s
211 -4.266477 8 C dyy 219 4.199533 9 C s
Vector 244 Occ=0.000000D+00 E= 2.064503D+00
MO Center= -5.9D-01, -2.9D-01, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.670903 2 N s 252 -6.599632 10 C s
111 5.507442 5 C s 68 -4.797054 3 O s
110 3.755122 5 C pz 43 -3.616893 2 N s
41 3.330835 2 N py 108 3.040739 5 C px
281 -3.054502 11 N s 223 2.863598 9 C s
Vector 245 Occ=0.000000D+00 E= 2.080399D+00
MO Center= -1.2D+00, -8.8D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.486888 2 N dxy 25 1.331127 1 O dxy
57 -1.136567 2 N dyz 125 0.908200 5 C dyz
121 0.820086 5 C dxx 28 -0.804345 1 O dyz
11 0.727315 1 O px 26 0.693955 1 O dxz
55 0.674998 2 N dxz 56 0.612464 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.087142D+00
MO Center= 1.3D-03, -8.6D-04, -9.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 -5.092359 17 H s 269 5.057891 10 C dyy
169 4.470120 7 C s 126 -3.247432 5 C dzz
248 3.255875 10 C s 399 -2.967610 16 H s
182 2.856330 7 C dyy 111 -2.734981 5 C s
125 -2.597860 5 C dyz 123 -2.503948 5 C dxz
Vector 247 Occ=0.000000D+00 E= 2.115770D+00
MO Center= -5.4D-01, 3.6D-01, -5.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.272080 15 H s 223 6.407871 9 C s
132 -6.259846 6 C s 152 -5.318031 6 C dxz
182 5.340983 7 C dyy 399 -5.139787 16 H s
281 5.033590 11 N s 151 4.925019 6 C dxy
150 -4.758536 6 C dxx 126 4.430500 5 C dzz
Vector 248 Occ=0.000000D+00 E= 2.150123D+00
MO Center= 1.1D+00, -9.2D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.525869 11 N dyz 296 -1.250936 11 N dxy
325 -1.228496 12 O dxy 237 1.169088 9 C dxx
295 1.125594 11 N dxx 339 -1.059032 13 O s
209 -1.029600 8 C dxy 310 1.009996 12 O s
241 0.975271 9 C dyz 210 -0.844055 8 C dxz
Vector 249 Occ=0.000000D+00 E= 2.178625D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.245372 12 O dxz 296 1.235435 11 N dxy
297 1.114861 11 N dxz 300 -1.103180 11 N dzz
209 -0.995570 8 C dxy 295 0.941038 11 N dxx
241 0.935138 9 C dyz 325 0.857217 12 O dxy
238 -0.829119 9 C dxy 356 0.768207 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.196086D+00
MO Center= 7.0D-01, -4.1D-01, 6.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.875323 10 C s 281 4.917446 11 N s
269 -4.514921 10 C dyy 409 4.405230 17 H s
39 -3.888676 2 N s 125 3.597760 5 C dyz
223 -3.575219 9 C s 68 3.459885 3 O s
248 -3.473947 10 C s 107 -3.120830 5 C s
Vector 251 Occ=0.000000D+00 E= 2.203239D+00
MO Center= 1.6D-02, -2.1D-01, -9.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.499451 2 N s 111 6.989741 5 C s
281 7.007128 11 N s 252 -4.265426 10 C s
223 4.149521 9 C s 43 -3.679707 2 N s
409 -3.588314 17 H s 110 3.421567 5 C pz
268 -3.113312 10 C dxz 169 -3.056110 7 C s
Vector 252 Occ=0.000000D+00 E= 2.235290D+00
MO Center= -8.6D-01, 2.1D-02, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.394767 3 O s 39 7.255861 2 N s
89 6.324222 4 H s 111 4.377929 5 C s
285 4.201411 11 N s 194 3.945949 8 C s
227 -3.647610 9 C s 107 -3.020040 5 C s
225 -2.995205 9 C py 70 2.968305 3 O py
Vector 253 Occ=0.000000D+00 E= 2.345132D+00
MO Center= -1.0D+00, 2.6D-01, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.810613 3 O s 111 8.458015 5 C s
252 7.762416 10 C s 389 6.803434 15 H s
399 -6.627651 16 H s 165 -6.548600 7 C s
182 6.458255 7 C dyy 72 -5.793139 3 O s
169 -5.031651 7 C s 152 -4.546466 6 C dxz
Vector 254 Occ=0.000000D+00 E= 2.404694D+00
MO Center= -5.6D-01, -3.0D-01, -8.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.043897 5 C s 136 -7.515910 6 C s
227 -6.974852 9 C s 39 6.079076 2 N s
109 5.863822 5 C py 165 5.848551 7 C s
10 -5.648876 1 O s 41 -5.016423 2 N py
154 -4.769576 6 C dyz 399 4.649543 16 H s
Vector 255 Occ=0.000000D+00 E= 2.425779D+00
MO Center= -5.5D-01, -1.1D+00, -9.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.742774 1 O s 111 8.501998 5 C s
41 5.112436 2 N py 169 -4.763756 7 C s
12 4.084296 1 O py 43 3.966060 2 N s
339 3.973290 13 O s 72 -3.938053 3 O s
252 -3.864321 10 C s 227 -3.634615 9 C s
Vector 256 Occ=0.000000D+00 E= 2.433346D+00
MO Center= 1.5D+00, -6.9D-01, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.475404 12 O s 339 -4.715919 13 O s
282 -4.685998 11 N px 311 -3.532940 12 O px
111 3.004932 5 C s 314 2.549004 12 O s
10 2.456708 1 O s 284 2.345539 11 N pz
343 -2.121221 13 O s 342 1.965736 13 O pz
Vector 257 Occ=0.000000D+00 E= 2.501921D+00
MO Center= -5.4D-01, -1.5D-01, -8.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -5.106347 9 C s 136 4.786989 6 C s
165 -4.183796 7 C s 154 3.751075 6 C dyz
125 3.564868 5 C dyz 212 -3.048778 8 C dyz
248 3.040031 10 C s 194 2.868814 8 C s
122 2.638218 5 C dxy 43 2.571750 2 N s
Vector 258 Occ=0.000000D+00 E= 2.511477D+00
MO Center= 5.6D-01, 6.5D-01, 1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.138680 14 O s 169 -5.694862 7 C s
107 5.042069 5 C s 227 4.641903 9 C s
136 -4.487002 6 C s 194 -3.588189 8 C s
389 -3.562235 15 H s 197 -3.182076 8 C pz
165 3.119507 7 C s 399 3.066854 16 H s
Vector 259 Occ=0.000000D+00 E= 2.528334D+00
MO Center= 4.0D-01, -3.8D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.822409 11 N s 223 -6.374145 9 C s
368 5.791658 14 O s 339 5.348559 13 O s
310 5.177082 12 O s 136 4.883309 6 C s
169 4.793229 7 C s 281 -4.655076 11 N s
165 -4.606836 7 C s 111 -4.142330 5 C s
Vector 260 Occ=0.000000D+00 E= 2.536364D+00
MO Center= 1.4D-01, 4.7D-01, 5.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.779289 7 C s 339 3.766547 13 O s
165 -3.304734 7 C s 368 2.956406 14 O s
310 -2.662092 12 O s 282 2.580295 11 N px
197 -2.561912 8 C pz 111 -2.209528 5 C s
281 -2.189989 11 N s 284 -2.027218 11 N pz
Vector 261 Occ=0.000000D+00 E= 2.538913D+00
MO Center= 1.8D-01, 8.3D-01, 5.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.255194 7 C s 368 5.751315 14 O s
165 -5.618933 7 C s 197 -4.334532 8 C pz
281 -4.108703 11 N s 227 -3.717973 9 C s
310 3.259880 12 O s 72 -3.230356 3 O s
210 -3.161342 8 C dxz 111 -3.101957 5 C s
Vector 262 Occ=0.000000D+00 E= 2.578989D+00
MO Center= 6.0D-01, -3.5D-01, 6.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.081013 11 N s 368 -5.734306 14 O s
223 5.415255 9 C s 190 3.546553 8 C s
230 -3.498869 9 C pz 228 -3.287927 9 C px
197 3.227013 8 C pz 409 3.222208 17 H s
194 -3.125752 8 C s 339 3.111579 13 O s
Vector 263 Occ=0.000000D+00 E= 2.592811D+00
MO Center= 3.7D-01, -7.3D-01, 9.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.015183 5 C s 223 -8.246539 9 C s
252 8.134654 10 C s 169 -5.380358 7 C s
285 -5.173520 11 N s 269 -4.980405 10 C dyy
409 4.794801 17 H s 39 -4.041109 2 N s
123 3.830772 5 C dxz 68 3.694119 3 O s
Vector 264 Occ=0.000000D+00 E= 2.654417D+00
MO Center= -1.7D+00, 1.5D-01, -2.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.539543 3 O s 43 7.129501 2 N s
136 -6.976795 6 C s 227 6.063345 9 C s
39 5.939363 2 N s 165 5.751576 7 C s
399 5.003673 16 H s 223 4.724500 9 C s
182 -4.315075 7 C dyy 111 -4.129773 5 C s
Vector 265 Occ=0.000000D+00 E= 2.699942D+00
MO Center= -7.0D-01, 1.3D+00, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.838798 7 C px 104 -0.723590 5 C px
164 -0.633404 7 C pz 158 -0.624832 7 C px
133 0.570063 6 C px 106 0.548775 5 C pz
100 0.504921 5 C px 160 0.468559 7 C pz
151 -0.450164 6 C dxy 135 -0.437809 6 C pz
Vector 266 Occ=0.000000D+00 E= 2.732586D+00
MO Center= -6.6D-01, 6.5D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.908889 6 C px 314 0.786369 12 O s
310 0.745296 12 O s 249 -0.724366 10 C px
135 -0.686019 6 C pz 129 -0.640673 6 C px
339 -0.601049 13 O s 282 -0.569027 11 N px
104 0.555571 5 C px 251 0.549854 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.776082D+00
MO Center= 8.6D-02, 3.2D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.922406 8 C px 343 0.733447 13 O s
193 -0.693519 8 C pz 104 -0.657709 5 C px
220 0.630265 9 C px 187 -0.617834 8 C px
249 -0.603829 10 C px 112 0.594524 5 C px
257 -0.512231 10 C px 314 -0.512128 12 O s
Vector 268 Occ=0.000000D+00 E= 2.828369D+00
MO Center= 3.6D-01, 4.4D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.590155 12 O s 343 -1.280466 13 O s
286 -1.258072 11 N px 288 1.040912 11 N pz
39 -0.935807 2 N s 220 -0.879462 9 C px
191 0.770350 8 C px 225 0.742046 9 C py
136 0.676097 6 C s 339 0.668600 13 O s
Vector 269 Occ=0.000000D+00 E= 2.840580D+00
MO Center= -7.9D-01, 9.3D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.202862 2 N s 227 -5.842903 9 C s
389 -4.677230 15 H s 223 -3.868870 9 C s
110 3.559756 5 C pz 111 3.520148 5 C s
194 3.244478 8 C s 136 -3.078837 6 C s
196 -2.924592 8 C py 197 -2.875987 8 C pz
Vector 270 Occ=0.000000D+00 E= 2.911028D+00
MO Center= -6.2D-02, 1.3D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.806739 10 C s 227 6.628867 9 C s
254 5.973682 10 C py 223 -5.448652 9 C s
409 4.711720 17 H s 14 -4.673368 1 O s
165 4.646206 7 C s 111 -3.883496 5 C s
200 3.602460 8 C py 39 -3.579400 2 N s
Vector 271 Occ=0.000000D+00 E= 2.919224D+00
MO Center= -5.7D-01, 1.2D+00, -9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.842228 7 C s 227 -5.113070 9 C s
252 4.847929 10 C s 39 -4.755868 2 N s
72 -3.827792 3 O s 111 -3.478385 5 C s
110 -3.299881 5 C pz 399 3.270685 16 H s
200 -3.033340 8 C py 45 2.959063 2 N py
Vector 272 Occ=0.000000D+00 E= 2.980920D+00
MO Center= -3.2D-01, 7.8D-01, -2.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.933363 12 O s 111 0.926362 5 C s
227 -0.697697 9 C s 285 -0.633037 11 N s
145 0.478471 6 C dxy 142 0.440651 6 C py
172 0.437809 7 C pz 149 -0.419463 6 C dzz
178 0.405817 7 C dzz 232 0.405901 9 C dxy
Vector 273 Occ=0.000000D+00 E= 2.982483D+00
MO Center= -2.9D-01, 5.9D-01, -5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.064826 12 O s 282 1.047222 11 N px
339 0.955680 13 O s 310 -0.948553 12 O s
343 0.913626 13 O s 284 -0.721462 11 N pz
311 0.641949 12 O px 249 0.626200 10 C px
286 0.595527 11 N px 162 -0.587484 7 C px
Vector 274 Occ=0.000000D+00 E= 3.064337D+00
MO Center= -3.0D-01, 6.0D-01, -6.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.127123 2 N s 72 -5.321020 3 O s
68 4.957021 3 O s 169 4.224915 7 C s
111 -3.729559 5 C s 165 -3.046154 7 C s
310 -2.373912 12 O s 339 -2.364094 13 O s
285 -1.952701 11 N s 343 1.926789 13 O s
Vector 275 Occ=0.000000D+00 E= 3.070602D+00
MO Center= -1.7D-01, 7.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.175091 13 O s 314 -1.760024 12 O s
286 1.270245 11 N px 339 -1.100854 13 O s
111 1.021239 5 C s 310 0.985716 12 O s
288 -0.860222 11 N pz 220 0.711049 9 C px
224 -0.587363 9 C px 169 -0.581761 7 C s
Vector 276 Occ=0.000000D+00 E= 3.112255D+00
MO Center= -4.9D-01, 4.3D-01, -4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.712117 2 N s 72 -5.070526 3 O s
111 -4.650958 5 C s 68 4.416230 3 O s
368 3.851380 14 O s 14 -3.696095 1 O s
107 3.230747 5 C s 194 3.188287 8 C s
10 2.755863 1 O s 285 -2.764352 11 N s
Vector 277 Occ=0.000000D+00 E= 3.136087D+00
MO Center= -9.0D-01, -1.1D+00, -1.7D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.143220 1 O s 10 -11.098682 1 O s
227 -9.643894 9 C s 72 -7.877951 3 O s
45 7.792315 2 N py 43 -7.075276 2 N s
169 6.300880 7 C s 68 6.264256 3 O s
200 -4.461572 8 C py 252 3.772547 10 C s
Vector 278 Occ=0.000000D+00 E= 3.141568D+00
MO Center= 5.7D-01, -6.9D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.620123 5 C s 227 -10.784304 9 C s
72 7.256709 3 O s 339 -7.213990 13 O s
343 6.665024 13 O s 285 -6.456732 11 N s
68 -6.169280 3 O s 310 -5.400934 12 O s
172 4.799156 7 C pz 314 4.298950 12 O s
Vector 279 Occ=0.000000D+00 E= 3.146631D+00
MO Center= 2.0D+00, -9.7D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.267207 12 O s 343 -10.754011 13 O s
310 -9.508957 12 O s 339 7.734261 13 O s
286 -6.305110 11 N px 288 4.406332 11 N pz
287 -2.852030 11 N py 324 2.397742 12 O dxx
327 2.366854 12 O dyy 329 2.359067 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.175552D+00
MO Center= 5.0D-01, 1.3D+00, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -14.589137 14 O s 165 13.394237 7 C s
252 -13.004453 10 C s 223 11.795822 9 C s
136 -9.087377 6 C s 197 6.922467 8 C pz
107 6.760524 5 C s 194 -6.364103 8 C s
254 -4.955248 10 C py 226 -4.594695 9 C pz
Vector 281 Occ=0.000000D+00 E= 3.201475D+00
MO Center= -2.1D-01, 5.5D-01, 2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.976383 9 C s 43 5.707444 2 N s
136 -4.822405 6 C s 72 -3.516485 3 O s
111 -3.016247 5 C s 169 3.029117 7 C s
254 -2.973600 10 C py 252 -2.716086 10 C s
110 2.483684 5 C pz 368 -2.237615 14 O s
Vector 282 Occ=0.000000D+00 E= 3.206080D+00
MO Center= -1.4D-01, 1.5D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.099059 13 O s 310 -1.894312 12 O s
343 -1.242157 13 O s 314 1.029070 12 O s
282 0.804099 11 N px 261 -0.763118 10 C dxy
252 0.662487 10 C s 223 -0.606296 9 C s
267 0.590790 10 C dxy 284 -0.555056 11 N pz
Vector 283 Occ=0.000000D+00 E= 3.225190D+00
MO Center= -3.3D-01, 2.7D-01, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408354 1 O s 169 -4.721166 7 C s
227 4.046296 9 C s 45 3.669049 2 N py
10 -3.551454 1 O s 72 -3.168271 3 O s
200 2.952702 8 C py 230 2.828178 9 C pz
43 -2.802160 2 N s 111 2.724097 5 C s
Vector 284 Occ=0.000000D+00 E= 3.231025D+00
MO Center= -1.7D-01, 6.7D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.633356 13 O s 310 -2.031012 12 O s
368 1.970897 14 O s 285 1.827762 11 N s
343 -1.823601 13 O s 194 1.789953 8 C s
252 -1.724188 10 C s 223 -1.691788 9 C s
110 1.487282 5 C pz 39 1.433421 2 N s
Vector 285 Occ=0.000000D+00 E= 3.235905D+00
MO Center= -2.2D-02, 7.9D-01, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.156205 14 O s 285 5.891931 11 N s
223 -5.543868 9 C s 194 5.363595 8 C s
43 5.185446 2 N s 252 -4.674013 10 C s
39 3.887137 2 N s 169 3.357112 7 C s
196 -3.346728 8 C py 197 -3.343395 8 C pz
Vector 286 Occ=0.000000D+00 E= 3.252162D+00
MO Center= -7.4D-01, 3.6D-01, -7.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.988787 5 C s 169 -10.052103 7 C s
43 -8.706510 2 N s 227 -7.143451 9 C s
142 6.347200 6 C py 72 5.353026 3 O s
68 -5.224619 3 O s 194 4.425786 8 C s
14 4.381980 1 O s 143 4.371415 6 C pz
Vector 287 Occ=0.000000D+00 E= 3.274576D+00
MO Center= -4.1D-01, 7.0D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.803592 14 O s 223 -3.928564 9 C s
165 -3.790366 7 C s 136 3.684773 6 C s
39 3.157783 2 N s 197 -2.969397 8 C pz
252 2.955024 10 C s 167 2.646293 7 C py
43 -2.522196 2 N s 171 2.435350 7 C py
Vector 288 Occ=0.000000D+00 E= 3.278190D+00
MO Center= -3.3D-01, 1.0D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 1.104699 13 O s 310 -0.972121 12 O s
282 0.661006 11 N px 116 0.656557 5 C dxy
122 -0.569081 5 C dxy 207 -0.569045 8 C dzz
202 0.536227 8 C dxx 111 0.515975 5 C s
145 -0.511589 6 C dxy 284 -0.484407 11 N pz
Vector 289 Occ=0.000000D+00 E= 3.335954D+00
MO Center= -6.7D-02, 6.6D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.502223 6 C s 227 9.251993 9 C s
169 -8.621358 7 C s 252 -6.110559 10 C s
109 -4.991382 5 C py 167 4.719320 7 C py
200 4.522312 8 C py 138 -4.324884 6 C py
229 4.109909 9 C py 108 3.531600 5 C px
Vector 290 Occ=0.000000D+00 E= 3.355568D+00
MO Center= -1.0D-01, 1.4D-01, -6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.875560 5 C s 194 -9.839340 8 C s
252 -9.810230 10 C s 136 -7.803664 6 C s
165 6.847916 7 C s 223 6.827691 9 C s
254 -5.901303 10 C py 285 4.401394 11 N s
197 4.136501 8 C pz 167 -4.061776 7 C py
Vector 291 Occ=0.000000D+00 E= 3.357836D+00
MO Center= -1.1D-01, 7.9D-01, 2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 -0.810844 9 C px 203 0.792733 8 C dxy
209 -0.675478 8 C dxy 116 -0.559260 5 C dxy
119 0.540733 5 C dyz 226 0.532927 9 C pz
212 0.507343 8 C dyz 195 0.492849 8 C px
225 -0.494967 9 C py 204 0.490978 8 C dxz
Vector 292 Occ=0.000000D+00 E= 3.396829D+00
MO Center= -4.6D-01, 7.9D-01, -1.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.786141 5 C s 111 5.659426 5 C s
227 -5.357701 9 C s 165 5.118608 7 C s
252 -5.019221 10 C s 109 -4.315196 5 C py
43 -3.518353 2 N s 142 3.397128 6 C py
255 3.094966 10 C pz 108 3.052268 5 C px
Vector 293 Occ=0.000000D+00 E= 3.404220D+00
MO Center= -1.2D-01, 8.0D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.948445 8 C s 227 6.162441 9 C s
136 5.607212 6 C s 107 -4.983893 5 C s
111 -4.932428 5 C s 109 -4.044356 5 C py
138 -3.597355 6 C py 230 3.005432 9 C pz
165 -2.945474 7 C s 228 2.422512 9 C px
Vector 294 Occ=0.000000D+00 E= 3.415521D+00
MO Center= -1.4D-01, 9.2D-01, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.625877 13 O s 310 1.527882 12 O s
212 0.735223 8 C dyz 282 -0.735301 11 N px
122 -0.662199 5 C dxy 206 -0.656440 8 C dyz
208 0.658921 8 C dxx 202 -0.625721 8 C dxx
284 0.614910 11 N pz 267 0.559133 10 C dxy
Vector 295 Occ=0.000000D+00 E= 3.424082D+00
MO Center= -1.4D-01, 4.3D-01, 4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.093518 12 O s 339 -2.008546 13 O s
282 -1.021453 11 N px 314 -0.972466 12 O s
343 0.917601 13 O s 125 0.789827 5 C dyz
209 -0.778102 8 C dxy 238 -0.760420 9 C dxy
284 0.758193 11 N pz 121 0.646659 5 C dxx
Vector 296 Occ=0.000000D+00 E= 3.432393D+00
MO Center= -4.5D-01, 8.8D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.327260 7 C s 194 -4.403783 8 C s
136 -3.618423 6 C s 252 -3.333219 10 C s
167 -3.249699 7 C py 223 3.139415 9 C s
139 -3.055984 6 C pz 39 2.939387 2 N s
197 2.526317 8 C pz 110 2.363397 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485030D+00
MO Center= -5.5D-02, 7.0D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.307492 6 C s 165 -8.546886 7 C s
107 -7.989324 5 C s 223 -7.735045 9 C s
252 7.036130 10 C s 109 -5.703508 5 C py
111 -4.803489 5 C s 254 4.716935 10 C py
43 -4.511044 2 N s 110 -3.787050 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488361D+00
MO Center= -2.5D-01, 6.1D-01, 4.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.634749 12 O s 339 -1.450657 13 O s
136 -1.167067 6 C s 241 -0.778516 9 C dyz
314 -0.726138 12 O s 224 -0.699161 9 C px
169 -0.695570 7 C s 223 0.675597 9 C s
266 0.661141 10 C dxx 165 0.627099 7 C s
Vector 299 Occ=0.000000D+00 E= 3.502206D+00
MO Center= -4.0D-01, 6.4D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.215268 12 O s 339 -2.111900 13 O s
282 -1.490978 11 N px 284 1.045346 11 N pz
314 -1.023062 12 O s 154 -0.999328 6 C dyz
343 0.882543 13 O s 122 0.830104 5 C dxy
123 0.698860 5 C dxz 311 -0.685116 12 O px
Vector 300 Occ=0.000000D+00 E= 3.510069D+00
MO Center= -4.7D-01, 5.9D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.401414 9 C s 169 -7.243703 7 C s
200 4.459207 8 C py 229 4.004343 9 C py
41 -3.486342 2 N py 252 3.420437 10 C s
125 -3.285019 5 C dyz 170 -3.259308 7 C px
154 -3.193673 6 C dyz 142 -3.158039 6 C py
Vector 301 Occ=0.000000D+00 E= 3.560431D+00
MO Center= -2.7D-01, 4.3D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.668296 9 C s 194 -7.657001 8 C s
165 6.060411 7 C s 252 -4.905964 10 C s
43 4.316773 2 N s 255 -3.219716 10 C pz
197 3.125834 8 C pz 227 2.900625 9 C s
389 -2.846657 15 H s 132 2.821306 6 C s
Vector 302 Occ=0.000000D+00 E= 3.570787D+00
MO Center= 6.8D-03, 2.2D-02, 1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.287185 12 O s 343 -1.122036 13 O s
241 1.003251 9 C dyz 237 0.997797 9 C dxx
267 0.904102 10 C dxy 210 -0.757391 8 C dxz
213 0.747444 8 C dzz 107 -0.735522 5 C s
242 -0.721458 9 C dzz 231 -0.703185 9 C dxx
Vector 303 Occ=0.000000D+00 E= 3.577682D+00
MO Center= -2.7D-02, 9.9D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.719040 10 C s 107 -8.476425 5 C s
223 -8.151419 9 C s 136 5.237812 6 C s
194 4.703868 8 C s 169 4.630455 7 C s
165 -4.344801 7 C s 254 4.000052 10 C py
196 -3.948777 8 C py 399 -3.680152 16 H s
Vector 304 Occ=0.000000D+00 E= 3.606362D+00
MO Center= -2.3D+00, -2.8D-01, -3.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.889710 4 H px 94 -0.679954 4 H pz
95 -0.514685 4 H px 228 0.429887 9 C px
97 0.393841 4 H pz 93 0.381404 4 H py
111 0.336946 5 C s 267 -0.310789 10 C dxy
199 -0.309069 8 C px 286 -0.293358 11 N px
Vector 305 Occ=0.000000D+00 E= 3.617072D+00
MO Center= -2.3D-01, 5.4D-01, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.183384 8 C s 266 -0.993104 10 C dxx
238 -0.975718 9 C dxy 125 -0.922352 5 C dyz
225 -0.917088 9 C py 209 -0.871456 8 C dxy
184 -0.845597 7 C dzz 151 0.819853 6 C dxy
212 0.805903 8 C dyz 242 0.796804 9 C dzz
Vector 306 Occ=0.000000D+00 E= 3.626403D+00
MO Center= 2.0D-01, 2.4D-01, 4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.119217 8 C s 225 -6.833497 9 C py
165 -5.246333 7 C s 223 -5.167310 9 C s
196 -4.157779 8 C py 136 3.667689 6 C s
197 -3.394884 8 C pz 254 3.217597 10 C py
409 3.054207 17 H s 248 -2.697087 10 C s
Vector 307 Occ=0.000000D+00 E= 3.671181D+00
MO Center= -2.3D-01, 4.4D-01, -6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.752249 11 N s 111 -4.494063 5 C s
107 -2.944745 5 C s 110 -2.763161 5 C pz
252 2.709393 10 C s 223 -2.691850 9 C s
138 -2.662239 6 C py 219 2.343822 9 C s
270 -2.259563 10 C dyz 225 2.161843 9 C py
Vector 308 Occ=0.000000D+00 E= 3.708627D+00
MO Center= -1.1D+00, -3.1D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.142157 2 N px 112 -1.044034 5 C px
38 -0.875082 2 N pz 114 0.868885 5 C pz
339 0.861128 13 O s 343 -0.843840 13 O s
32 -0.836190 2 N px 267 -0.811031 10 C dxy
44 0.756982 2 N px 286 -0.750940 11 N px
Vector 309 Occ=0.000000D+00 E= 3.746362D+00
MO Center= -5.0D-01, 6.0D-01, -3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.666094 10 C s 125 -2.842021 5 C dyz
138 -2.675463 6 C py 41 -2.542974 2 N py
165 -2.279224 7 C s 197 -2.281821 8 C pz
107 -2.200254 5 C s 180 2.171853 7 C dxy
123 2.101482 5 C dxz 270 2.056656 10 C dyz
Vector 310 Occ=0.000000D+00 E= 3.812576D+00
MO Center= -2.6D-01, 6.5D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.802101 8 C s 223 18.329031 9 C s
107 17.629443 5 C s 136 -15.359101 6 C s
165 15.268030 7 C s 252 -15.207011 10 C s
167 -6.800005 7 C py 254 -6.466948 10 C py
154 6.323960 6 C dyz 197 6.260487 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833924D+00
MO Center= -1.3D+00, 2.3D-01, -1.7D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.530155 7 C s 252 -6.458565 10 C s
43 5.060732 2 N s 136 -4.549036 6 C s
39 3.845536 2 N s 223 3.614975 9 C s
72 -2.911978 3 O s 14 -2.708347 1 O s
226 -2.699246 9 C pz 110 2.393907 5 C pz
Vector 312 Occ=0.000000D+00 E= 3.844098D+00
MO Center= -1.3D+00, 2.2D+00, -5.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.686251 15 H px 395 -0.584218 15 H px
402 0.543290 16 H px 394 -0.508849 15 H pz
397 0.452225 15 H pz 405 -0.436627 16 H px
404 -0.409378 16 H pz 150 -0.407330 6 C dxx
339 0.393918 13 O s 310 -0.382897 12 O s
Vector 313 Occ=0.000000D+00 E= 3.868740D+00
MO Center= 2.2D-01, -1.3D+00, -4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856632 17 H px 415 -0.794321 17 H px
314 -0.721626 12 O s 339 0.693191 13 O s
267 -0.685085 10 C dxy 414 -0.641224 17 H pz
282 0.625221 11 N px 194 -0.612351 8 C s
286 0.595650 11 N px 417 0.588818 17 H pz
Vector 314 Occ=0.000000D+00 E= 3.897556D+00
MO Center= -1.0D+00, 2.2D+00, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.705648 12 O s 343 -0.678416 13 O s
402 -0.671319 16 H px 405 0.614853 16 H px
392 0.550922 15 H px 404 0.516821 16 H pz
395 -0.508082 15 H px 180 -0.485240 7 C dxy
407 -0.482824 16 H pz 286 -0.455926 11 N px
Vector 315 Occ=0.000000D+00 E= 3.900485D+00
MO Center= -4.0D-01, 4.1D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.150757 10 C s 165 5.848981 7 C s
194 -4.869331 8 C s 223 4.603345 9 C s
107 4.497970 5 C s 136 -4.076982 6 C s
254 -2.534247 10 C py 285 2.452184 11 N s
226 -2.106267 9 C pz 210 -1.986387 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.921503D+00
MO Center= -3.3D-01, 3.1D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.529748 10 C s 136 -3.962317 6 C s
169 3.837536 7 C s 223 -3.638978 9 C s
269 -3.620584 10 C dyy 409 3.459592 17 H s
109 3.059398 5 C py 248 -2.931929 10 C s
41 -2.840826 2 N py 132 2.803607 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954817D+00
MO Center= -5.9D-01, 7.5D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.081201 6 C s 223 -4.537588 9 C s
389 4.377132 15 H s 132 -3.273116 6 C s
43 -2.994310 2 N s 154 2.877729 6 C dyz
151 2.844371 6 C dxy 125 2.380323 5 C dyz
109 -2.276829 5 C py 150 -2.283730 6 C dxx
Vector 318 Occ=0.000000D+00 E= 3.988248D+00
MO Center= -7.9D-01, 1.5D-02, -1.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.471002 7 C s 111 -3.901725 5 C s
136 3.827783 6 C s 43 3.696742 2 N s
165 -3.572123 7 C s 399 -2.475844 16 H s
107 -2.310048 5 C s 182 2.116427 7 C dyy
161 2.062946 7 C s 125 -2.002534 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.027397D+00
MO Center= -6.5D-02, 2.6D-01, 5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.166834 10 C s 107 -5.701432 5 C s
227 -4.890184 9 C s 111 4.039213 5 C s
226 3.902499 9 C pz 154 -3.258896 6 C dyz
136 3.176834 6 C s 255 3.044364 10 C pz
223 -2.749537 9 C s 409 2.717566 17 H s
Vector 320 Occ=0.000000D+00 E= 4.032951D+00
MO Center= -9.2D-01, 6.4D-01, -8.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -11.826334 7 C s 136 11.418676 6 C s
107 -9.624697 5 C s 194 7.156590 8 C s
223 -6.548023 9 C s 252 6.312263 10 C s
161 4.774794 7 C s 132 -4.576961 6 C s
182 4.523507 7 C dyy 399 -4.431849 16 H s
Vector 321 Occ=0.000000D+00 E= 4.077124D+00
MO Center= -9.5D-01, 4.1D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.939048 5 C s 252 -3.941824 10 C s
126 -2.176998 5 C dzz 248 1.878898 10 C s
255 1.874971 10 C pz 269 1.869458 10 C dyy
103 -1.824724 5 C s 111 -1.799999 5 C s
10 1.768937 1 O s 136 -1.719287 6 C s
Vector 322 Occ=0.000000D+00 E= 4.094774D+00
MO Center= -3.0D-02, 4.9D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 3.681856 10 C dyy 252 -3.468802 10 C s
248 3.334672 10 C s 409 -3.200990 17 H s
136 2.865041 6 C s 161 -2.486262 7 C s
169 2.479651 7 C s 111 -2.434288 5 C s
239 -2.218689 9 C dxz 194 -2.120040 8 C s
Vector 323 Occ=0.000000D+00 E= 4.126518D+00
MO Center= -5.0D-01, 3.6D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.048258 6 C s 165 -5.015660 7 C s
194 4.616737 8 C s 39 -4.057232 2 N s
248 -3.922610 10 C s 132 -3.587074 6 C s
409 3.578931 17 H s 190 -3.540238 8 C s
103 3.305393 5 C s 169 3.321799 7 C s
Vector 324 Occ=0.000000D+00 E= 4.168735D+00
MO Center= -4.7D-02, 3.2D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.943508 9 C s 252 -5.290052 10 C s
227 -4.641511 9 C s 389 -3.806188 15 H s
154 -3.597286 6 C dyz 151 -3.240194 6 C dxy
399 3.217018 16 H s 152 2.737743 6 C dxz
165 -2.728038 7 C s 182 -2.724864 7 C dyy
Vector 325 Occ=0.000000D+00 E= 4.194557D+00
MO Center= 1.7D+00, -9.4D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.682062 12 O s 278 1.645136 11 N px
343 1.606008 13 O s 311 1.510713 12 O px
310 -1.482807 12 O s 339 1.457823 13 O s
286 1.391556 11 N px 280 -1.150604 11 N pz
342 -1.115559 13 O pz 288 -1.096407 11 N pz
Vector 326 Occ=0.000000D+00 E= 4.202897D+00
MO Center= -1.0D+00, 1.2D+00, -7.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.768516 7 C s 168 -4.685239 7 C pz
107 -4.544821 5 C s 139 -4.515831 6 C pz
196 4.009807 8 C py 109 -3.835368 5 C py
138 -3.748101 6 C py 108 3.120604 5 C px
111 2.960876 5 C s 169 -2.885127 7 C s
Vector 327 Occ=0.000000D+00 E= 4.228842D+00
MO Center= -9.5D-01, 1.2D+00, -5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.895678 5 C s 169 -6.346686 7 C s
136 5.648473 6 C s 125 -3.546287 5 C dyz
107 -3.142309 5 C s 122 -3.154856 5 C dxy
399 -2.913356 16 H s 154 -2.637982 6 C dyz
72 2.321173 3 O s 109 -2.324178 5 C py
Vector 328 Occ=0.000000D+00 E= 4.348969D+00
MO Center= -4.6D-01, -3.6D-01, -8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -6.025406 10 C pz 109 5.934822 5 C py
225 -5.520597 9 C py 169 5.261821 7 C s
253 -5.153155 10 C px 138 4.840808 6 C py
226 -4.660835 9 C pz 196 -4.583074 8 C py
139 4.489868 6 C pz 107 -4.426066 5 C s
Vector 329 Occ=0.000000D+00 E= 4.366564D+00
MO Center= -3.3D-03, 7.1D-01, 3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -7.609996 9 C dyz 223 7.232922 9 C s
194 -6.504074 8 C s 209 -5.226498 8 C dxy
132 4.728093 6 C s 268 4.711249 10 C dxz
252 -4.590067 10 C s 181 -4.516871 7 C dxz
211 4.455390 8 C dyy 161 -4.296599 7 C s
Vector 330 Occ=0.000000D+00 E= 4.480258D+00
MO Center= -3.4D-01, 5.8D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.466818 10 C s 409 -4.141243 17 H s
389 3.739184 15 H s 165 -2.997007 7 C s
107 -2.885084 5 C s 269 2.893978 10 C dyy
194 2.667074 8 C s 241 2.395819 9 C dyz
111 -2.380150 5 C s 136 -2.271919 6 C s
Vector 331 Occ=0.000000D+00 E= 4.593528D+00
MO Center= 8.5D-02, 3.7D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.441651 16 H s 389 4.177623 15 H s
182 3.572866 7 C dyy 107 -3.270678 5 C s
151 2.919656 6 C dxy 111 -2.781308 5 C s
152 -2.774384 6 C dxz 165 2.709672 7 C s
252 -2.600122 10 C s 103 2.489431 5 C s
Vector 332 Occ=0.000000D+00 E= 4.690123D+00
MO Center= 2.8D-01, 4.8D-02, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.846741 5 C s 409 -3.695027 17 H s
269 3.391332 10 C dyy 227 -2.927207 9 C s
103 -2.386371 5 C s 285 2.367044 11 N s
239 -2.119333 9 C dxz 126 -1.891836 5 C dzz
241 1.806389 9 C dyz 248 1.763125 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704177D+00
MO Center= 1.1D+00, -5.5D-01, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.476798 5 C s 169 -1.507495 7 C s
227 -1.457066 9 C s 409 -1.391170 17 H s
269 1.338977 10 C dyy 296 -1.335329 11 N dxy
103 -1.131319 5 C s 238 1.088418 9 C dxy
290 1.033729 11 N dxy 223 -0.981837 9 C s
Vector 334 Occ=0.000000D+00 E= 4.721747D+00
MO Center= -1.4D+00, -4.7D-01, -2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.914600 2 N dxx 51 0.918609 2 N dyz
57 -0.827376 2 N dyz 53 -0.765805 2 N dxx
52 -0.601626 2 N dzz 122 -0.584464 5 C dxy
125 0.489269 5 C dyz 58 0.471345 2 N dzz
69 -0.426221 3 O px 111 -0.383420 5 C s
Vector 335 Occ=0.000000D+00 E= 4.727327D+00
MO Center= 9.0D-01, -6.3D-01, 8.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.092775 11 N s 223 4.484365 9 C s
252 -3.272283 10 C s 194 -3.190953 8 C s
111 -3.052630 5 C s 241 3.002669 9 C dyz
39 -2.863982 2 N s 107 2.533495 5 C s
224 -2.537268 9 C px 169 2.320969 7 C s
Vector 336 Occ=0.000000D+00 E= 4.741727D+00
MO Center= -8.6D-01, -2.4D-01, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.966504 2 N s 103 3.121577 5 C s
194 3.131969 8 C s 252 3.111776 10 C s
248 -2.927423 10 C s 123 2.870578 5 C dxz
132 -2.728952 6 C s 126 2.676667 5 C dzz
409 2.675941 17 H s 39 -2.609408 2 N s
Vector 337 Occ=0.000000D+00 E= 4.753231D+00
MO Center= -1.4D+00, -4.6D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.160662 2 N dxy 54 -1.162390 2 N dxy
55 -0.796834 2 N dxz 49 0.752037 2 N dxz
126 0.660247 5 C dzz 52 -0.613842 2 N dzz
56 -0.572751 2 N dyy 58 0.528425 2 N dzz
50 0.511874 2 N dyy 51 -0.497238 2 N dyz
Vector 338 Occ=0.000000D+00 E= 4.808260D+00
MO Center= -2.0D+00, -1.1D-02, -2.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.023823 3 O px 61 -0.826589 3 O px
67 -0.781332 3 O pz 69 -0.636498 3 O px
63 0.630356 3 O pz 71 0.481412 3 O pz
66 0.438545 3 O py 52 0.407237 2 N dzz
58 -0.386518 2 N dzz 122 0.365090 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.828261D+00
MO Center= 2.6D-01, 9.3D-01, 8.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.014685 9 C s 227 -3.900818 9 C s
252 -3.165624 10 C s 111 2.999954 5 C s
200 -2.720666 8 C py 165 2.405128 7 C s
241 -1.996641 9 C dyz 239 1.981883 9 C dxz
172 1.786017 7 C pz 238 -1.781461 9 C dxy
Vector 340 Occ=0.000000D+00 E= 4.848177D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.339983 12 O s 343 -1.297975 13 O s
295 1.008319 11 N dxx 286 -0.990953 11 N px
299 0.989953 11 N dyz 288 0.739557 11 N pz
340 0.734309 13 O px 289 -0.649475 11 N dxx
293 -0.646337 11 N dyz 228 0.633088 9 C px
Vector 341 Occ=0.000000D+00 E= 4.855384D+00
MO Center= 1.5D+00, -9.2D-01, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.673699 10 C s 226 2.410883 9 C pz
107 -2.049605 5 C s 223 -2.051203 9 C s
169 -1.728040 7 C s 225 1.698871 9 C py
227 1.664222 9 C s 254 1.526550 10 C py
255 1.474973 10 C pz 110 -1.467247 5 C pz
Vector 342 Occ=0.000000D+00 E= 4.857552D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082814 1 O px 3 -0.875823 1 O px
9 -0.823434 1 O pz 11 -0.770739 1 O px
5 0.666334 1 O pz 13 0.579827 1 O pz
44 -0.551428 2 N px 252 -0.536862 10 C s
15 0.470066 1 O px 8 0.462337 1 O py
Vector 343 Occ=0.000000D+00 E= 4.883405D+00
MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.267767 9 C s 308 0.804926 12 O py
337 -0.783308 13 O py 338 -0.673858 13 O pz
304 -0.653869 12 O py 309 0.646553 12 O pz
200 0.641542 8 C py 333 0.642898 13 O py
169 -0.597348 7 C s 230 0.590389 9 C pz
Vector 344 Occ=0.000000D+00 E= 4.935310D+00
MO Center= -6.8D-01, -9.2D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.003541 5 C s 227 -4.539363 9 C s
142 2.360058 6 C py 269 -1.925225 10 C dyy
172 1.837888 7 C pz 409 1.711533 17 H s
200 -1.632057 8 C py 170 1.540711 7 C px
14 -1.437635 1 O s 140 1.381530 6 C s
Vector 345 Occ=0.000000D+00 E= 4.951602D+00
MO Center= 1.4D+00, -1.1D+00, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.228518 8 C s 252 -1.997601 10 C s
230 1.919909 9 C pz 259 -1.767728 10 C pz
225 -1.636532 9 C py 226 -1.444733 9 C pz
169 -1.262778 7 C s 409 -1.256641 17 H s
258 -1.233599 10 C py 114 1.186535 5 C pz
Vector 346 Occ=0.000000D+00 E= 4.960235D+00
MO Center= 9.6D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.263439 9 C px 199 1.225807 8 C px
343 1.221986 13 O s 365 -1.196837 14 O px
314 -1.059684 12 O s 286 0.968046 11 N px
361 0.946754 14 O px 367 0.887528 14 O pz
369 0.861805 14 O px 201 -0.760801 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.979045D+00
MO Center= -1.7D-01, -7.9D-01, -6.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.815984 6 C s 111 2.459407 5 C s
169 -2.190201 7 C s 194 2.015460 8 C s
45 -1.870644 2 N py 14 -1.768022 1 O s
165 -1.678061 7 C s 68 -1.631661 3 O s
250 1.505878 10 C py 252 -1.505101 10 C s
Vector 348 Occ=0.000000D+00 E= 5.011066D+00
MO Center= -3.8D-02, 3.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.656881 7 C s 227 -2.733134 9 C s
270 -2.645544 10 C dyz 125 2.566646 5 C dyz
200 -2.198636 8 C py 151 2.122592 6 C dxy
105 2.058518 5 C py 222 -1.956152 9 C pz
154 1.801018 6 C dyz 251 -1.769711 10 C pz
Vector 349 Occ=0.000000D+00 E= 5.050607D+00
MO Center= 1.0D+00, -3.7D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.642126 11 N s 281 -6.100182 11 N s
111 -3.493093 5 C s 169 2.915986 7 C s
343 -2.698430 13 O s 314 -2.671649 12 O s
252 2.612565 10 C s 224 2.481358 9 C px
225 -2.379256 9 C py 194 2.269623 8 C s
Vector 350 Occ=0.000000D+00 E= 5.065743D+00
MO Center= -2.4D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.393433 11 N s 281 -3.523018 11 N s
252 3.277514 10 C s 223 -2.997168 9 C s
111 -2.646097 5 C s 152 2.425677 6 C dxz
165 -2.324418 7 C s 169 2.324904 7 C s
226 2.193984 9 C pz 194 2.179542 8 C s
Vector 351 Occ=0.000000D+00 E= 5.110290D+00
MO Center= 1.7D+00, -9.2D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.528004 11 N dyz 295 1.513333 11 N dxx
310 -1.308483 12 O s 339 1.312526 13 O s
282 1.065444 11 N px 336 1.020685 13 O px
300 -0.903535 11 N dzz 309 -0.771650 12 O pz
284 -0.767305 11 N pz 293 -0.723959 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.200930D+00
MO Center= -1.4D+00, -3.6D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.988259 2 N s 111 -4.836265 5 C s
169 3.761247 7 C s 110 2.640136 5 C pz
285 2.632964 11 N s 72 2.488922 3 O s
125 -2.373071 5 C dyz 55 2.051950 2 N dxz
154 -2.002889 6 C dyz 42 1.960834 2 N pz
Vector 353 Occ=0.000000D+00 E= 5.276878D+00
MO Center= -1.3D+00, -5.6D-01, -2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.702317 2 N s 122 2.619403 5 C dxy
111 -2.084485 5 C s 54 -1.944397 2 N dxy
35 -1.917252 2 N s 58 -1.908958 2 N dzz
169 1.887472 7 C s 10 -1.777070 1 O s
125 1.692361 5 C dyz 285 1.672765 11 N s
Vector 354 Occ=0.000000D+00 E= 5.331095D+00
MO Center= 5.5D-01, 1.3D+00, 1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.348456 9 C s 169 -4.672362 7 C s
200 4.074058 8 C py 196 -3.902729 8 C py
225 -3.777656 9 C py 168 2.760316 7 C pz
212 2.654271 8 C dyz 166 2.446094 7 C px
138 2.389653 6 C py 172 -2.378967 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.379885D+00
MO Center= -9.2D-01, -3.2D-01, -1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.372360 2 N s 125 3.264945 5 C dyz
109 2.743131 5 C py 110 2.606054 5 C pz
252 -2.528978 10 C s 154 2.512285 6 C dyz
72 -2.486767 3 O s 57 2.373204 2 N dyz
225 -2.379504 9 C py 136 -2.346153 6 C s
Vector 356 Occ=0.000000D+00 E= 5.451220D+00
MO Center= 1.3D+00, -8.4D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.645431 11 N s 39 3.548045 2 N s
241 2.947398 9 C dyz 297 -2.745651 11 N dxz
219 2.505974 9 C s 296 2.042808 11 N dxy
285 2.000406 11 N s 240 1.731002 9 C dyy
227 1.695694 9 C s 110 1.683146 5 C pz
Vector 357 Occ=0.000000D+00 E= 5.678334D+00
MO Center= -1.8D+00, -1.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.773421 2 N dyz 169 2.713417 7 C s
136 2.601125 6 C s 124 2.567990 5 C dyy
132 -2.490280 6 C s 123 -2.243267 5 C dxz
125 1.910433 5 C dyz 55 -1.864731 2 N dxz
269 1.638469 10 C dyy 66 -1.565401 3 O py
Vector 358 Occ=0.000000D+00 E= 5.938663D+00
MO Center= -1.9D+00, -4.7D-02, -2.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.422144 5 C dxy 39 2.397543 2 N s
110 2.051451 5 C pz 54 1.898491 2 N dxy
125 -1.844832 5 C dyz 42 1.809101 2 N pz
109 1.722340 5 C py 111 1.605359 5 C s
136 -1.597767 6 C s 57 1.566614 2 N dyz
Vector 359 Occ=0.000000D+00 E= 6.064604D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.615709 11 N s 223 2.395716 9 C s
252 -2.318575 10 C s 277 2.059251 11 N s
107 1.833685 5 C s 194 -1.709145 8 C s
295 1.566007 11 N dxx 307 1.474969 12 O px
165 1.373522 7 C s 300 1.239093 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.214162D+00
MO Center= 4.9D-01, 1.2D+00, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.848685 5 C s 165 3.064592 7 C s
223 2.813230 9 C s 252 -2.739336 10 C s
212 -2.586019 8 C dyz 169 -2.427021 7 C s
210 -2.374311 8 C dxz 399 -2.284158 16 H s
182 2.256731 7 C dyy 213 -2.088347 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244032D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.932085 11 N px 307 1.413080 12 O px
280 -1.383821 11 N pz 343 1.280421 13 O s
314 -1.257745 12 O s 324 -1.192275 12 O dxx
282 1.119587 11 N px 357 -1.074904 13 O dyz
338 -1.063204 13 O pz 279 0.889134 11 N py
Vector 362 Occ=0.000000D+00 E= 6.258672D+00
MO Center= -9.9D-01, -8.1D-01, -1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.787429 6 C s 223 -2.146391 9 C s
165 -2.030503 7 C s 37 1.958042 2 N py
8 1.905227 1 O py 122 -1.876556 5 C dxy
252 1.857130 10 C s 111 1.638511 5 C s
154 -1.646253 6 C dyz 56 -1.581111 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.554404D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.892884 1 O dxx 23 -0.758911 1 O dzz
22 0.667141 1 O dyz 24 -0.441060 1 O dxx
29 0.370058 1 O dzz 80 0.371800 3 O dyz
77 -0.362738 3 O dxy 28 -0.331813 1 O dyz
20 0.324691 1 O dxz 76 0.232292 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.575664D+00
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.016463 13 O dxy 349 0.868001 13 O dxz
321 0.667341 12 O dyy 323 -0.669481 12 O dzz
354 -0.485165 13 O dxy 355 -0.419536 13 O dxz
111 0.369924 5 C s 327 -0.323097 12 O dyy
329 0.320375 12 O dzz 322 -0.298944 12 O dyz
Vector 365 Occ=0.000000D+00 E= 6.640587D+00
MO Center= 1.8D+00, -9.8D-01, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.179750 12 O dyz 282 0.894161 11 N px
310 -0.715983 12 O s 339 0.719152 13 O s
284 -0.634837 11 N pz 348 -0.624149 13 O dxy
328 -0.601307 12 O dyz 351 -0.565553 13 O dyz
347 0.543317 13 O dxx 354 0.473023 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.643868D+00
MO Center= -2.0D+00, -7.9D-02, -2.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.080868 3 O dxy 78 0.687829 3 O dxz
81 -0.688952 3 O dzz 83 -0.637828 3 O dxy
19 0.489972 1 O dxy 79 0.412264 3 O dyy
84 -0.404784 3 O dxz 87 0.402738 3 O dzz
80 -0.348911 3 O dyz 20 0.314707 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.655062D+00
MO Center= -4.3D-01, -1.5D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.110819 9 C s 227 1.855572 9 C s
194 -1.731991 8 C s 20 1.567575 1 O dxz
165 1.390311 7 C s 169 -1.328241 7 C s
252 -1.302804 10 C s 225 1.162697 9 C py
43 -1.034330 2 N s 196 0.997901 8 C py
Vector 368 Occ=0.000000D+00 E= 6.676759D+00
MO Center= -1.7D+00, 2.2D-01, -2.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.851315 3 O dxx 80 0.823500 3 O dyz
81 -0.568442 3 O dzz 82 -0.539320 3 O dxx
86 -0.517349 3 O dyz 380 0.369546 14 O dyz
87 0.359677 3 O dzz 377 -0.331130 14 O dxy
343 0.316666 13 O s 23 0.299876 1 O dzz
Vector 369 Occ=0.000000D+00 E= 6.688217D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -0.948477 14 O dyz 377 0.871292 14 O dxy
376 -0.655914 14 O dxx 343 -0.574734 13 O s
386 0.506812 14 O dyz 379 0.477558 14 O dyy
383 -0.466315 14 O dxy 286 -0.461583 11 N px
310 0.387362 12 O s 314 0.388698 12 O s
Vector 370 Occ=0.000000D+00 E= 6.695552D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.717243 10 C s 226 2.904247 9 C pz
225 2.161142 9 C py 285 -1.879521 11 N s
196 1.847915 8 C py 194 -1.826966 8 C s
255 1.806162 10 C pz 169 -1.599526 7 C s
136 -1.320543 6 C s 227 1.291209 9 C s
Vector 371 Occ=0.000000D+00 E= 6.707000D+00
MO Center= 1.8D+00, -1.2D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.196714 11 N s 223 -2.694176 9 C s
225 2.069249 9 C py 281 1.650317 11 N s
224 -1.257818 9 C px 252 1.189025 10 C s
322 1.180335 12 O dyz 39 -1.078167 2 N s
368 -1.059419 14 O s 229 1.053050 9 C py
Vector 372 Occ=0.000000D+00 E= 6.776177D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.064397 12 O dxy 320 0.884483 12 O dxz
325 -0.768573 12 O dxy 352 -0.691664 13 O dzz
350 0.648012 13 O dyy 326 -0.633781 12 O dxz
296 -0.505632 11 N dxy 358 0.497756 13 O dzz
356 -0.461942 13 O dyy 297 -0.343440 11 N dxz
Vector 373 Occ=0.000000D+00 E= 6.790773D+00
MO Center= 3.9D-01, 4.5D-01, 7.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.206394 10 C s 226 1.865619 9 C pz
223 -1.461724 9 C s 209 -1.415727 8 C dxy
255 1.272768 10 C pz 225 1.263236 9 C py
241 -1.255557 9 C dyz 169 -1.235511 7 C s
194 -1.101434 8 C s 165 -1.045321 7 C s
Vector 374 Occ=0.000000D+00 E= 6.791337D+00
MO Center= -6.3D-01, -6.4D-01, -1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.117121 10 C s 226 1.151133 9 C pz
223 -0.973251 9 C s 19 -0.937012 1 O dxy
255 0.896326 10 C pz 209 -0.883625 8 C dxy
241 -0.839436 9 C dyz 225 0.814714 9 C py
169 -0.804029 7 C s 22 0.734991 1 O dyz
Vector 375 Occ=0.000000D+00 E= 6.843057D+00
MO Center= 1.8D+00, -9.5D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 -0.904257 12 O dxy 107 0.864173 5 C s
320 -0.862716 12 O dxz 325 0.626680 12 O dxy
326 0.599206 12 O dxz 352 -0.579302 13 O dzz
268 0.571177 10 C dxz 348 0.558314 13 O dxy
350 0.551985 13 O dyy 241 -0.513677 9 C dyz
Vector 376 Occ=0.000000D+00 E= 6.871776D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.950307 12 O dxz 349 0.942453 13 O dxz
319 0.904336 12 O dxy 282 -0.679243 11 N px
348 -0.625639 13 O dxy 325 -0.601586 12 O dxy
326 0.597677 12 O dxz 355 -0.587760 13 O dxz
310 0.553533 12 O s 339 -0.528476 13 O s
Vector 377 Occ=0.000000D+00 E= 6.879168D+00
MO Center= -1.6D+00, -7.4D-01, -2.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.161889 2 N s 252 -1.521811 10 C s
136 -1.419969 6 C s 223 1.395740 9 C s
43 1.285324 2 N s 111 -1.225077 5 C s
109 1.144077 5 C py 255 -1.032373 10 C pz
19 0.954919 1 O dxy 110 0.957667 5 C pz
Vector 378 Occ=0.000000D+00 E= 6.917130D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916425 14 O dzz 377 0.898223 14 O dxy
378 0.743527 14 O dxz 387 0.675971 14 O dzz
376 0.657725 14 O dxx 383 -0.657955 14 O dxy
384 -0.544618 14 O dxz 382 -0.483772 14 O dxx
209 -0.456746 8 C dxy 213 0.451985 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.035254D+00
MO Center= -1.3D+00, -4.9D-01, -2.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.171724 2 N s 110 2.013984 5 C pz
68 -1.653108 3 O s 42 1.371087 2 N pz
111 1.273775 5 C s 252 -1.276790 10 C s
78 1.243148 3 O dxz 136 -1.232250 6 C s
126 -1.175748 5 C dzz 109 1.164224 5 C py
Vector 380 Occ=0.000000D+00 E= 7.055002D+00
MO Center= 1.4D+00, -1.0D+00, 1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.440660 5 C s 169 -1.975592 7 C s
223 -1.790615 9 C s 39 -1.602997 2 N s
252 1.371823 10 C s 227 -1.130649 9 C s
255 0.978190 10 C pz 285 -0.966377 11 N s
142 0.961558 6 C py 219 0.928324 9 C s
Vector 381 Occ=0.000000D+00 E= 7.127927D+00
MO Center= -1.8D+00, -2.0D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.177546 3 O s 136 -2.831531 6 C s
109 2.783067 5 C py 72 -2.466488 3 O s
43 2.194909 2 N s 252 2.170484 10 C s
70 -2.063732 3 O py 89 -2.029304 4 H s
41 -1.990592 2 N py 40 1.972909 2 N px
Vector 382 Occ=0.000000D+00 E= 7.176614D+00
MO Center= 7.3D-01, 1.5D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.337142 9 C s 169 2.123738 7 C s
212 2.047702 8 C dyz 68 -1.839602 3 O s
165 -1.262131 7 C s 227 -1.186833 9 C s
210 -1.174838 8 C dxz 241 1.139450 9 C dyz
211 1.105471 8 C dyy 380 -1.079212 14 O dyz
Vector 383 Occ=0.000000D+00 E= 7.215176D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.677661 12 O s 339 -3.692009 13 O s
282 -2.380676 11 N px 284 1.713498 11 N pz
311 -1.581319 12 O px 342 1.243665 13 O pz
351 -1.193103 13 O dyz 283 -1.094036 11 N py
341 -0.962568 13 O py 357 0.967292 13 O dyz
Vector 384 Occ=0.000000D+00 E= 7.257318D+00
MO Center= -9.7D-01, -1.1D+00, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.459016 1 O s 252 -3.693595 10 C s
41 3.498422 2 N py 12 2.361240 1 O py
111 2.343099 5 C s 368 -2.205059 14 O s
223 1.904854 9 C s 108 1.827959 5 C px
109 -1.649527 5 C py 227 -1.607828 9 C s
Vector 385 Occ=0.000000D+00 E= 7.261848D+00
MO Center= 7.8D-01, 1.4D+00, 1.8D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.171425 14 O s 165 -6.211615 7 C s
223 -5.439943 9 C s 197 -4.590850 8 C pz
194 4.479560 8 C s 136 4.161063 6 C s
252 3.625045 10 C s 213 -3.068308 8 C dzz
371 -2.848614 14 O pz 190 -2.723383 8 C s
Vector 386 Occ=0.000000D+00 E= 7.271377D+00
MO Center= -2.2D+00, 2.6D-01, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.092629 2 N py 72 -2.072369 3 O s
111 -1.844648 5 C s 71 -1.777694 3 O pz
89 -1.776985 4 H s 86 1.698115 3 O dyz
80 -1.613336 3 O dyz 109 -1.432004 5 C py
10 1.391311 1 O s 45 1.283356 2 N py
Vector 387 Occ=0.000000D+00 E= 7.296319D+00
MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.266542 11 N s 227 -3.606134 9 C s
310 3.280785 12 O s 339 3.293066 13 O s
230 -3.011725 9 C pz 228 -2.843106 9 C px
169 2.628441 7 C s 277 -1.904541 11 N s
200 -1.764433 8 C py 282 -1.746702 11 N px
Vector 388 Occ=0.000000D+00 E= 8.512200D+00
MO Center= -6.0D-01, 8.6D-01, -3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.959810 5 C s 132 4.469803 6 C s
107 4.116223 5 C s 169 -4.018602 7 C s
161 3.185176 7 C s 43 -3.016231 2 N s
248 3.000793 10 C s 165 2.792191 7 C s
103 2.759499 5 C s 223 2.338562 9 C s
Vector 389 Occ=0.000000D+00 E= 8.552127D+00
MO Center= -8.5D-02, 3.3D-01, 6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.241816 10 C s 223 4.092887 9 C s
161 -3.205454 7 C s 219 3.019749 9 C s
111 2.967986 5 C s 285 -2.833420 11 N s
132 -2.430256 6 C s 252 2.436924 10 C s
136 -2.291509 6 C s 169 -2.044162 7 C s
Vector 390 Occ=0.000000D+00 E= 8.657508D+00
MO Center= -4.8D-02, 6.5D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.431869 5 C s 190 -3.953117 8 C s
285 3.470860 11 N s 103 3.436302 5 C s
111 -3.397032 5 C s 194 -3.316458 8 C s
169 3.181850 7 C s 223 -2.996742 9 C s
219 -2.903174 9 C s 161 -2.377006 7 C s
Vector 391 Occ=0.000000D+00 E= 8.749083D+00
MO Center= -9.4D-02, 7.9D-01, 3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.601635 8 C s 107 5.730827 5 C s
190 4.079957 8 C s 103 3.062472 5 C s
165 -2.501066 7 C s 213 -2.338526 8 C dzz
202 -2.248596 8 C dxx 207 -2.255640 8 C dzz
205 -2.224200 8 C dyy 211 -2.132251 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.807571D+00
MO Center= -2.7D-01, 7.5D-01, 5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.554049 7 C s 136 5.520373 6 C s
169 5.327868 7 C s 227 -5.191882 9 C s
223 5.061548 9 C s 252 -4.627017 10 C s
132 2.869503 6 C s 161 -2.806240 7 C s
219 2.755132 9 C s 200 -2.703654 8 C py
Vector 393 Occ=0.000000D+00 E= 8.899097D+00
MO Center= -1.6D-01, 5.7D-01, 9.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.610660 10 C s 223 7.053458 9 C s
165 6.567319 7 C s 194 -6.467565 8 C s
136 -6.319309 6 C s 107 6.082787 5 C s
248 -2.521208 10 C s 132 -2.244210 6 C s
161 2.236009 7 C s 219 2.204249 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256585D+01
MO Center= 4.7D-01, -7.7D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.413097 11 N s 281 5.358448 11 N s
39 -4.780097 2 N s 35 -4.161818 2 N s
111 -2.875062 5 C s 289 -2.532349 11 N dxx
292 -2.536428 11 N dyy 294 -2.535569 11 N dzz
298 -2.062379 11 N dyy 300 -2.034315 11 N dzz
Vector 395 Occ=0.000000D+00 E= 1.258607D+01
MO Center= -2.3D-01, -6.8D-01, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.469562 2 N s 111 5.875671 5 C s
35 5.203506 2 N s 277 4.286934 11 N s
281 4.214141 11 N s 169 -3.274335 7 C s
47 -2.539796 2 N dxx 52 -2.537405 2 N dzz
50 -2.524410 2 N dyy 53 -2.185128 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.761038D+01
MO Center= 6.8D-01, -9.1D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.994657 7 C s 43 4.907967 2 N s
335 -4.420796 13 O s 306 -4.355790 12 O s
339 -4.114627 13 O s 310 -4.052736 12 O s
64 3.693119 3 O s 72 -3.485984 3 O s
68 3.386444 3 O s 111 -3.109998 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764743D+01
MO Center= -5.4D-01, -4.1D-01, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.688024 5 C s 227 -7.680302 9 C s
43 -7.156649 2 N s 72 5.223449 3 O s
64 -4.999485 3 O s 68 -4.836914 3 O s
142 4.024909 6 C py 169 -3.699722 7 C s
172 3.289136 7 C pz 10 -3.222152 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769691D+01
MO Center= 8.2D-01, 1.6D+00, 2.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.132954 14 O s 364 7.108391 14 O s
111 5.399680 5 C s 223 -4.346461 9 C s
227 -3.935930 9 C s 165 -3.558541 7 C s
194 3.519341 8 C s 376 -3.181941 14 O dxx
381 -3.192733 14 O dzz 379 -3.176585 14 O dyy
Vector 399 Occ=0.000000D+00 E= 1.776371D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.230952 1 O s 10 -7.061241 1 O s
6 -6.228327 1 O s 72 -5.235788 3 O s
45 4.858020 2 N py 68 4.328538 3 O s
64 3.957897 3 O s 43 -3.413129 2 N s
169 3.147387 7 C s 18 2.803271 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777299D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.907445 12 O s 343 -5.904556 13 O s
310 -5.656439 12 O s 339 5.600573 13 O s
306 -5.311811 12 O s 335 5.240003 13 O s
286 -3.144955 11 N px 318 2.372587 12 O dxx
321 2.363979 12 O dyy 323 2.364290 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.468620D+01
MO Center= -2.9D-01, 1.1D+00, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.200432 5 C s 169 -6.694831 7 C s
165 4.485854 7 C s 223 4.304333 9 C s
161 3.663034 7 C s 285 -3.407254 11 N s
107 3.365753 5 C s 132 3.310025 6 C s
43 -2.728091 2 N s 157 -2.722907 7 C s
Vector 402 Occ=0.000000D+00 E= 3.556189D+01
MO Center= 3.5D-03, 8.6D-01, 4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.853445 7 C s 194 -6.690700 8 C s
169 -4.414953 7 C s 252 3.913111 10 C s
136 -3.652263 6 C s 190 -3.413384 8 C s
186 3.001798 8 C s 248 2.690612 10 C s
227 2.440970 9 C s 244 -2.323320 10 C s
Vector 403 Occ=0.000000D+00 E= 3.563418D+01
MO Center= -3.3D-01, 5.9D-01, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.322984 7 C s 223 -4.083414 9 C s
285 4.066832 11 N s 107 -3.908806 5 C s
136 3.853336 6 C s 248 -3.730321 10 C s
132 3.599786 6 C s 111 -3.455188 5 C s
128 -2.597476 6 C s 219 -2.595535 9 C s
Vector 404 Occ=0.000000D+00 E= 3.568508D+01
MO Center= -2.3D-01, 1.2D+00, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.851230 9 C s 194 -5.646578 8 C s
227 -4.992653 9 C s 136 4.596367 6 C s
132 3.273761 6 C s 161 -3.190579 7 C s
165 -2.840020 7 C s 128 -2.559261 6 C s
190 -2.526838 8 C s 111 2.472898 5 C s
Vector 405 Occ=0.000000D+00 E= 3.597751D+01
MO Center= -6.1D-01, 1.4D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.352431 5 C s 103 5.058810 5 C s
99 -4.274074 5 C s 124 -3.276022 5 C dyy
126 -3.280803 5 C dzz 43 -3.147682 2 N s
121 -3.051050 5 C dxx 252 -3.009866 10 C s
115 -2.674279 5 C dxx 118 -2.617502 5 C dyy
Vector 406 Occ=0.000000D+00 E= 3.634564D+01
MO Center= 1.9D-01, 1.2D-01, 3.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.834273 9 C s 252 -6.002889 10 C s
194 -4.574725 8 C s 219 3.951948 9 C s
248 -3.919450 10 C s 169 3.113547 7 C s
215 -3.026417 9 C s 132 -2.874122 6 C s
244 2.720532 10 C s 161 2.425778 7 C s
Vector 407 Occ=0.000000D+00 E= 5.057485D+01
MO Center= 2.8D-01, -7.5D-01, -5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.888513 2 N s 281 -5.641553 11 N s
111 4.375999 5 C s 277 -4.190979 11 N s
35 3.552023 2 N s 273 3.337324 11 N s
31 -3.020139 2 N s 169 -2.385906 7 C s
298 2.015456 11 N dyy 272 -1.963255 11 N s
Vector 408 Occ=0.000000D+00 E= 5.084085D+01
MO Center= -2.5D-02, -7.0D-01, -4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.282232 2 N s 111 6.274565 5 C s
281 5.364889 11 N s 169 -3.952395 7 C s
35 3.904793 2 N s 277 3.821743 11 N s
31 -3.356600 2 N s 273 -3.033727 11 N s
53 -2.234912 2 N dxx 56 -2.179490 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706517D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.907851 9 C s 339 4.937856 13 O s
310 4.771676 12 O s 335 3.594643 13 O s
285 3.569124 11 N s 343 -3.532961 13 O s
306 3.497767 12 O s 200 3.457441 8 C py
169 -3.434725 7 C s 314 -3.404957 12 O s
Vector 410 Occ=0.000000D+00 E= 6.720276D+01
MO Center= 9.8D-01, 1.6D+00, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.474657 14 O s 223 -5.360122 9 C s
364 4.937782 14 O s 360 -4.277574 14 O s
165 -3.883905 7 C s 194 3.545874 8 C s
285 3.382455 11 N s 197 -3.169505 8 C pz
252 3.154103 10 C s 136 3.067210 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753608D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.675416 12 O s 343 -6.527601 13 O s
310 -5.904630 12 O s 339 5.692584 13 O s
306 -3.727607 12 O s 286 -3.572797 11 N px
335 3.573191 13 O s 302 3.177807 12 O s
331 -3.047690 13 O s 288 2.547900 11 N pz
Vector 412 Occ=0.000000D+00 E= 6.753734D+01
MO Center= -1.3D+00, -1.2D+00, -2.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.160760 5 C s 43 -10.879753 2 N s
227 -8.190363 9 C s 14 7.752215 1 O s
10 -6.996549 1 O s 142 4.903700 6 C py
6 -4.434204 1 O s 169 -4.017757 7 C s
2 3.788987 1 O s 72 3.501157 3 O s
Vector 413 Occ=0.000000D+00 E= 6.773199D+01
MO Center= -2.0D+00, -2.2D-01, -2.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.759998 3 O s 111 7.517213 5 C s
68 -6.983474 3 O s 14 -6.367005 1 O s
169 -6.248206 7 C s 45 -5.320003 2 N py
10 4.560856 1 O s 64 -4.489211 3 O s
60 3.832164 3 O s 44 3.181366 2 N px
center of mass
--------------
x = 0.06402798 y = -0.03052732 z = 0.06800435
moments of inertia (a.u.)
------------------
3155.730988726577 213.434340119289 -1457.554473018035
213.434340119289 3496.531476392149 -181.034220702203
-1457.554473018035 -181.034220702203 2310.761232346563
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.939446 -1.676649 -1.676649 1.413852
1 0 1 0 0.314676 0.184681 0.184681 -0.054686
1 0 0 1 -2.408229 -2.124869 -2.124869 1.841508
2 2 0 0 -55.471997 -368.664630 -368.664630 681.857264
2 1 1 0 -1.449730 57.659978 57.659978 -116.769685
2 1 0 1 0.682055 -373.813462 -373.813462 748.308978
2 0 2 0 -55.591654 -288.534776 -288.534776 521.477898
2 0 1 1 -1.255313 -47.228481 -47.228481 93.201649
2 0 0 2 -56.391410 -584.565529 -584.565529 1112.739647
Line search:
step= 1.00 grad=-1.2D-02 hess= 5.1D-03 energy= -715.944679 mode=downhill
new step= 1.16 predicted energy= -715.944807
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.19220447 -1.67713189 -2.52687868
2 N 7.0000 -1.36584423 -0.53126211 -2.11239485
3 O 8.0000 -2.26416260 0.25918746 -2.84791341
4 H 1.0000 -2.53871321 -0.35816172 -3.55311464
5 C 6.0000 -0.80776232 0.07225221 -1.04010182
6 C 6.0000 -1.11579923 1.43033966 -0.69571967
7 C 6.0000 -0.53266410 1.99272822 0.39607360
8 C 6.0000 0.40971447 1.26169119 1.24854638
9 C 6.0000 0.67167160 -0.12293920 0.82153992
10 C 6.0000 0.10098781 -0.70443582 -0.26209676
11 N 7.0000 1.61511495 -0.91076418 1.63834403
12 O 8.0000 2.80722992 -0.79985584 1.35194631
13 O 8.0000 1.12600734 -1.57591728 2.55166477
14 O 8.0000 0.94735126 1.74963763 2.24757908
15 H 1.0000 -1.81052755 2.00377454 -1.30329040
16 H 1.0000 -0.75055987 3.02088979 0.67914556
17 H 1.0000 0.32164407 -1.73285608 -0.53852316
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 771.6411874816
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.3556884096 0.1221532391 1.8642073890
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.34439E-07
Largest S eigenvalue : 8.21734E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.34D-07 2.09D-06 2.47D-06 8.22D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 2082.8
Time prior to 1st pass: 2082.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9444263778 -1.49D+03 3.35D-04 2.39D-03 2117.3
d= 0,ls=0.0,diis 2 -715.9446949859 -2.69D-04 1.80D-04 5.28D-04 2151.5
d= 0,ls=0.0,diis 3 -715.9435304384 1.16D-03 1.62D-04 8.21D-03 2185.7
d= 0,ls=0.0,diis 4 -715.9447407540 -1.21D-03 2.81D-05 2.39D-04 2221.1
d= 0,ls=0.0,diis 5 -715.9447620949 -2.13D-05 1.18D-05 4.56D-05 2255.4
d= 0,ls=0.0,diis 6 -715.9447650087 -2.91D-06 5.14D-06 1.55D-05 2291.1
d= 0,ls=0.0,diis 7 -715.9447665786 -1.57D-06 1.59D-06 1.10D-06 2327.2
d= 0,ls=0.0,diis 8 -715.9447666872 -1.09D-07 5.56D-07 1.03D-07 2362.9
Total DFT energy = -715.944766687245
One electron energy = -2508.584030825865
Coulomb energy = 1110.845484618674
Exchange-Corr. energy = -89.847407961631
Nuclear repulsion energy = 771.641187481577
Numeric. integr. density = 93.999982267542
Total iterative time = 280.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887328D+01
MO Center= -2.3D+00, 2.6D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553290 3 O s 60 0.461745 3 O s
111 -0.080864 5 C s 72 -0.062000 3 O s
169 0.051381 7 C s 68 0.048120 3 O s
43 0.044063 2 N s
Vector 2 Occ=2.000000D+00 E=-1.883147D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553267 1 O s 2 0.461802 1 O s
14 -0.066207 1 O s 43 0.059647 2 N s
10 0.052036 1 O s 111 -0.050077 5 C s
227 0.038912 9 C s 45 -0.028702 2 N py
142 -0.025021 6 C py
Vector 3 Occ=2.000000D+00 E=-1.880706D+01
MO Center= 2.8D+00, -8.0D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553231 12 O s 302 0.461887 12 O s
314 -0.049102 12 O s 310 0.047808 12 O s
227 0.039011 9 C s 111 -0.025549 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880702D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553231 13 O s 331 0.461889 13 O s
343 -0.048741 13 O s 339 0.047736 13 O s
227 0.039165 9 C s 111 -0.027522 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875535D+01
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461890 14 O s
368 0.054308 14 O s 223 -0.035610 9 C s
165 -0.028026 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423777D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559854 2 N s 31 0.455842 2 N s
39 0.064286 2 N s 111 0.060159 5 C s
169 -0.035598 7 C s 35 0.025690 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422736D+01
MO Center= 1.6D+00, -9.1D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559854 11 N s 273 0.455914 11 N s
281 0.053418 11 N s 277 0.028109 11 N s
Vector 8 Occ=2.000000D+00 E=-9.995264D+00
MO Center= -8.1D-01, 7.2D-02, -1.0D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565835 5 C s 99 0.450330 5 C s
107 0.075576 5 C s 103 0.032654 5 C s
126 -0.027396 5 C dzz 43 -0.027035 2 N s
124 -0.026125 5 C dyy 121 -0.025195 5 C dxx
Vector 9 Occ=2.000000D+00 E=-9.994617D+00
MO Center= 4.1D-01, 1.3D+00, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565798 8 C s 186 0.450737 8 C s
194 0.064513 8 C s 190 0.036349 8 C s
111 0.025848 5 C s
Vector 10 Occ=2.000000D+00 E=-9.976478D+00
MO Center= 6.7D-01, -1.2D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565773 9 C s 215 0.450430 9 C s
223 0.078778 9 C s 111 0.046510 5 C s
219 0.034573 9 C s 285 -0.027846 11 N s
237 -0.025910 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.954522D+00
MO Center= 1.0D-01, -7.0D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565756 10 C s 244 0.450422 10 C s
111 0.073564 5 C s 169 -0.073548 7 C s
248 0.046824 10 C s 252 0.032030 10 C s
165 0.031333 7 C s
Vector 12 Occ=2.000000D+00 E=-9.949622D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565711 6 C s 128 0.450564 6 C s
132 0.046097 6 C s 227 -0.043722 9 C s
111 0.040002 5 C s 136 0.035426 6 C s
223 0.025072 9 C s
Vector 13 Occ=2.000000D+00 E=-9.932917D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565678 7 C s 157 0.450684 7 C s
165 0.053476 7 C s 161 0.039556 7 C s
111 0.037843 5 C s 169 -0.032345 7 C s
252 0.027322 10 C s
Vector 14 Occ=2.000000D+00 E=-1.163229D+00
MO Center= -1.5D+00, -7.3D-01, -2.4D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.373442 2 N s 6 0.295325 1 O s
64 0.246475 3 O s 10 0.178840 1 O s
68 0.136367 3 O s 31 -0.128980 2 N s
39 0.117204 2 N s 2 -0.101455 1 O s
111 0.094929 5 C s 8 0.093741 1 O py
Vector 15 Occ=2.000000D+00 E=-1.150705D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396554 11 N s 306 0.264212 12 O s
335 0.264007 13 O s 281 0.150709 11 N s
310 0.148410 12 O s 339 0.148471 13 O s
273 -0.139453 11 N s 285 0.122774 11 N s
272 -0.093705 11 N s 302 -0.089968 12 O s
Vector 16 Occ=2.000000D+00 E=-1.016094D+00
MO Center= -1.8D+00, -4.3D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.439382 3 O s 6 -0.296600 1 O s
68 0.291820 3 O s 10 -0.216890 1 O s
60 -0.145930 3 O s 37 0.138814 2 N py
2 0.101256 1 O s 59 -0.095552 3 O s
33 0.094682 2 N py 88 0.074689 4 H s
Vector 17 Occ=2.000000D+00 E=-9.910544D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359411 12 O s 335 -0.359821 13 O s
310 0.224959 12 O s 339 -0.225727 13 O s
278 0.162580 11 N px 302 -0.120122 12 O s
331 0.120293 13 O s 280 -0.116141 11 N pz
274 0.114232 11 N px 307 -0.090541 12 O px
Vector 18 Occ=2.000000D+00 E=-9.657320D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.462875 14 O s 368 0.330786 14 O s
190 0.222156 8 C s 360 -0.158463 14 O s
194 0.131412 8 C s 359 -0.104035 14 O s
186 -0.099110 8 C s 367 -0.092483 14 O pz
252 0.080595 10 C s 219 0.079435 9 C s
Vector 19 Occ=2.000000D+00 E=-8.666784D-01
MO Center= -8.9D-01, -6.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324406 5 C s 35 0.187515 2 N s
6 -0.171923 1 O s 248 0.168051 10 C s
132 0.153924 6 C s 10 -0.134156 1 O s
99 -0.118138 5 C s 38 0.114950 2 N pz
64 -0.110562 3 O s 219 0.105451 9 C s
Vector 20 Occ=2.000000D+00 E=-8.006283D-01
MO Center= 2.1D-02, -1.1D-01, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.298114 9 C s 35 -0.185874 2 N s
248 0.186207 10 C s 285 -0.131916 11 N s
6 0.121915 1 O s 39 -0.115495 2 N s
364 -0.114145 14 O s 223 0.111996 9 C s
215 -0.108126 9 C s 161 0.104644 7 C s
Vector 21 Occ=2.000000D+00 E=-7.549813D-01
MO Center= -2.9D-01, 8.6D-01, 9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.288230 7 C s 132 0.285391 6 C s
219 -0.165475 9 C s 285 0.130533 11 N s
165 0.112007 7 C s 128 -0.104823 6 C s
157 -0.105259 7 C s 248 -0.103794 10 C s
35 -0.100015 2 N s 277 -0.093868 11 N s
Vector 22 Occ=2.000000D+00 E=-6.934885D-01
MO Center= -5.4D-02, -2.5D-01, -2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.284816 10 C s 111 -0.229113 5 C s
35 -0.166774 2 N s 277 -0.162145 11 N s
285 0.151392 11 N s 103 0.142748 5 C s
306 0.116453 12 O s 252 0.114678 10 C s
335 0.114957 13 O s 169 0.113019 7 C s
Vector 23 Occ=2.000000D+00 E=-6.425968D-01
MO Center= -1.9D-01, 6.3D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.243629 8 C s 132 0.240920 6 C s
277 0.162735 11 N s 35 -0.143076 2 N s
364 0.130919 14 O s 161 -0.123162 7 C s
103 0.118848 5 C s 368 0.111128 14 O s
136 0.108532 6 C s 306 -0.108349 12 O s
Vector 24 Occ=2.000000D+00 E=-6.068241D-01
MO Center= -1.1D+00, -1.4D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.295892 5 C s 169 -0.198855 7 C s
38 -0.173050 2 N pz 67 0.166158 3 O pz
36 -0.153787 2 N px 65 0.140924 3 O px
248 0.124990 10 C s 190 -0.116763 8 C s
34 -0.115572 2 N pz 63 0.112452 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.891798D-01
MO Center= -2.9D-03, 5.6D-01, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.227321 7 C s 169 -0.187346 7 C s
248 0.170543 10 C s 190 -0.151456 8 C s
111 0.140287 5 C s 221 -0.135995 9 C py
103 -0.128770 5 C s 192 0.126661 8 C py
219 -0.114381 9 C s 399 0.099736 16 H s
Vector 26 Occ=2.000000D+00 E=-5.366484D-01
MO Center= 6.5D-01, -5.6D-01, 5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.240751 11 N s 111 0.216952 5 C s
306 -0.209150 12 O s 227 -0.208031 9 C s
335 -0.208806 13 O s 310 -0.202511 12 O s
339 -0.201544 13 O s 285 0.151804 11 N s
219 -0.132437 9 C s 281 0.125291 11 N s
Vector 27 Occ=2.000000D+00 E=-5.330632D-01
MO Center= -9.6D-01, -8.5D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.319194 1 O s 6 0.283308 1 O s
111 -0.233489 5 C s 8 -0.209336 1 O py
35 -0.170108 2 N s 227 0.168747 9 C s
37 0.158616 2 N py 4 -0.147989 1 O py
12 -0.125455 1 O py 142 -0.103495 6 C py
Vector 28 Occ=2.000000D+00 E=-5.139576D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.251881 2 N px 38 -0.190511 2 N pz
32 0.163682 2 N px 40 0.164018 2 N px
7 0.138634 1 O px 34 -0.123770 2 N pz
42 -0.124308 2 N pz 65 0.114467 3 O px
37 0.105833 2 N py 9 -0.105047 1 O pz
Vector 29 Occ=2.000000D+00 E=-5.040641D-01
MO Center= 7.0D-01, -4.7D-01, 6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.212261 11 N py 280 0.157635 11 N pz
275 0.139379 11 N py 283 0.126660 11 N py
308 0.107291 12 O py 276 0.103105 11 N pz
337 0.102017 13 O py 284 0.099990 11 N pz
251 -0.096691 10 C pz 200 -0.095079 8 C py
Vector 30 Occ=2.000000D+00 E=-4.950754D-01
MO Center= 2.7D-01, -4.7D-03, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.321496 7 C s 227 -0.264459 9 C s
285 0.206735 11 N s 230 -0.191560 9 C pz
200 -0.160230 8 C py 103 -0.146786 5 C s
228 -0.142584 9 C px 278 0.127329 11 N px
111 -0.125897 5 C s 336 0.114732 13 O px
Vector 31 Occ=2.000000D+00 E=-4.777865D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252666 12 O s 339 -0.251406 13 O s
307 0.225673 12 O px 306 0.217869 12 O s
335 -0.216844 13 O s 278 -0.193887 11 N px
338 -0.174029 13 O pz 303 0.157524 12 O px
311 0.143862 12 O px 280 0.142136 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.552244D-01
MO Center= -7.5D-02, 2.2D-01, 2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.205015 8 C s 368 -0.163174 14 O s
364 -0.159822 14 O s 250 -0.150468 10 C py
409 0.139726 17 H s 219 -0.123867 9 C s
251 -0.116702 10 C pz 246 -0.109061 10 C py
408 0.108001 17 H s 367 -0.102623 14 O pz
Vector 33 Occ=2.000000D+00 E=-4.514722D-01
MO Center= -2.7D-01, 2.5D-01, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.225555 7 C s 68 0.144096 3 O s
227 -0.131705 9 C s 111 -0.128465 5 C s
64 0.125727 3 O s 135 0.125101 6 C pz
66 0.122298 3 O py 164 -0.117683 7 C pz
280 -0.114673 11 N pz 279 -0.107459 11 N py
Vector 34 Occ=2.000000D+00 E=-4.489843D-01
MO Center= -1.1D+00, -6.4D-02, -1.5D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.231794 3 O py 68 0.225636 3 O s
111 -0.194749 5 C s 70 0.172641 3 O py
62 0.161767 3 O py 64 0.159572 3 O s
169 0.138206 7 C s 37 -0.132390 2 N py
8 0.128086 1 O py 89 -0.125810 4 H s
Vector 35 Occ=2.000000D+00 E=-4.293164D-01
MO Center= -3.6D-01, 9.5D-01, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.193762 7 C py 399 0.152342 16 H s
250 0.151378 10 C py 159 0.136398 7 C py
409 -0.121684 17 H s 135 -0.110175 6 C pz
398 0.109513 16 H s 389 0.106532 15 H s
246 0.103905 10 C py 133 -0.103117 6 C px
Vector 36 Occ=2.000000D+00 E=-4.011044D-01
MO Center= 2.3D-01, 8.6D-01, 7.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.168000 8 C px 365 0.138265 14 O px
193 -0.127478 8 C pz 220 0.112848 9 C px
369 0.112449 14 O px 187 0.107514 8 C px
367 -0.099578 14 O pz 162 0.096493 7 C px
195 0.093530 8 C px 361 0.093981 14 O px
Vector 37 Occ=2.000000D+00 E=-3.830865D-01
MO Center= 3.0D-01, 1.5D+00, 1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.223377 14 O pz 368 0.218212 14 O s
193 -0.184717 8 C pz 364 0.176098 14 O s
363 0.159245 14 O pz 371 0.148870 14 O pz
366 0.145371 14 O py 189 -0.125199 8 C pz
191 -0.120541 8 C px 389 0.113071 15 H s
Vector 38 Occ=2.000000D+00 E=-3.744519D-01
MO Center= -2.5D-01, 1.2D+00, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.250748 7 C s 227 -0.176641 9 C s
163 0.156126 7 C py 134 -0.149209 6 C py
399 0.148334 16 H s 105 0.139554 5 C py
192 -0.138733 8 C py 200 -0.125403 8 C py
398 0.120869 16 H s 250 -0.111931 10 C py
Vector 39 Occ=2.000000D+00 E=-3.477959D-01
MO Center= -1.4D+00, 2.1D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.267146 3 O px 69 0.238558 3 O px
67 -0.204401 3 O pz 61 0.182368 3 O px
71 -0.182485 3 O pz 63 -0.139546 3 O pz
66 0.114596 3 O py 70 0.102272 3 O py
365 0.100491 14 O px 104 -0.096138 5 C px
Vector 40 Occ=2.000000D+00 E=-3.388212D-01
MO Center= -6.0D-01, 9.0D-02, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177822 1 O px 11 0.153574 1 O px
365 0.141992 14 O px 9 -0.136937 1 O pz
3 0.121684 1 O px 104 -0.120598 5 C px
65 -0.118995 3 O px 13 -0.118267 1 O pz
369 0.118066 14 O px 69 -0.107584 3 O px
Vector 41 Occ=2.000000D+00 E=-3.096671D-01
MO Center= -1.3D+00, -1.2D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.294706 1 O pz 13 0.265024 1 O pz
7 0.259136 1 O px 11 0.239273 1 O px
5 0.203248 1 O pz 169 -0.183485 7 C s
3 0.180053 1 O px 66 -0.176842 3 O py
70 -0.156544 3 O py 43 -0.148008 2 N s
Vector 42 Occ=2.000000D+00 E=-3.037750D-01
MO Center= 4.4D-01, 4.7D-02, 6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.171540 12 O pz 336 -0.163116 13 O px
313 0.146086 12 O pz 220 -0.142939 9 C px
133 0.136134 6 C px 340 -0.136371 13 O px
305 0.119208 12 O pz 162 0.115128 7 C px
332 -0.114235 13 O px 224 -0.110006 9 C px
Vector 43 Occ=2.000000D+00 E=-2.975514D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275013 12 O py 337 -0.245342 13 O py
312 0.236777 12 O py 341 -0.213730 13 O py
338 -0.192983 13 O pz 304 0.188246 12 O py
333 -0.167088 13 O py 342 -0.163748 13 O pz
309 0.151702 12 O pz 334 -0.132580 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.768622D-01
MO Center= 1.8D+00, -9.9D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.207972 13 O px 340 0.197486 13 O px
111 -0.185357 5 C s 309 0.181293 12 O pz
227 0.169137 9 C s 313 0.169546 12 O pz
308 -0.160552 12 O py 307 0.156700 12 O px
312 -0.147905 12 O py 332 0.143746 13 O px
Vector 45 Occ=2.000000D+00 E=-2.624606D-01
MO Center= 8.0D-01, -2.2D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.235669 13 O px 340 0.206444 13 O px
309 -0.191106 12 O pz 313 -0.169312 12 O pz
332 0.162577 13 O px 308 0.147086 12 O py
305 -0.131697 12 O pz 312 0.131086 12 O py
162 0.121628 7 C px 249 -0.106103 10 C px
Vector 46 Occ=2.000000D+00 E=-2.371195D-01
MO Center= 7.9D-04, -9.5D-02, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152147 1 O px 11 0.147370 1 O px
336 -0.137103 13 O px 365 -0.135479 14 O px
220 0.121681 9 C px 340 -0.122214 13 O px
104 -0.120281 5 C px 309 0.120390 12 O pz
369 -0.119198 14 O px 9 -0.114763 1 O pz
Vector 47 Occ=2.000000D+00 E=-2.323996D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.354594 7 C s 366 -0.337275 14 O py
370 -0.309333 14 O py 227 -0.291732 9 C s
362 -0.234359 14 O py 365 0.194678 14 O px
200 -0.193655 8 C py 369 0.181174 14 O px
285 0.178621 11 N s 196 0.152003 8 C py
Vector 48 Occ=0.000000D+00 E=-1.647007D-01
MO Center= -5.6D-01, 4.8D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222808 2 N px 36 0.215689 2 N px
42 -0.169058 2 N pz 11 -0.167858 1 O px
38 -0.164596 2 N pz 7 -0.157944 1 O px
32 0.142113 2 N px 365 -0.141040 14 O px
369 -0.134161 14 O px 13 0.128195 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.267164D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.303178 11 N py 279 0.282535 11 N py
227 0.244481 9 C s 284 0.243686 11 N pz
280 0.226833 11 N pz 312 -0.223064 12 O py
341 -0.220465 13 O py 308 -0.206904 12 O py
337 -0.206639 13 O py 275 0.186613 11 N py
Vector 50 Occ=0.000000D+00 E=-8.621568D-02
MO Center= -1.8D-01, 6.4D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.238585 9 C px 166 -0.235072 7 C px
137 0.221425 6 C px 253 -0.222121 10 C px
170 -0.208540 7 C px 257 -0.208857 10 C px
141 0.195126 6 C px 220 0.187946 9 C px
228 0.178998 9 C px 168 0.176831 7 C pz
Vector 51 Occ=0.000000D+00 E=-5.349595D-02
MO Center= -2.3D+00, -8.4D-02, -3.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.016293 5 C s 391 -0.811489 15 H s
227 -0.791087 9 C s 91 -0.723646 4 H s
169 -0.693726 7 C s 142 0.679775 6 C py
172 0.545260 7 C pz 411 -0.544152 17 H s
140 0.515274 6 C s 258 -0.477931 10 C py
Vector 52 Occ=0.000000D+00 E=-4.963088D-02
MO Center= -2.6D-01, 6.0D-01, -1.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.445196 5 C px 114 -0.354024 5 C pz
257 -0.316018 10 C px 108 0.309116 5 C px
195 0.275771 8 C px 141 -0.238741 6 C px
110 -0.230393 5 C pz 197 -0.207751 8 C pz
104 0.205632 5 C px 228 0.205656 9 C px
Vector 53 Occ=0.000000D+00 E=-2.089303D-02
MO Center= -2.0D+00, 7.2D-02, -2.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.089582 5 C s 391 -1.552881 15 H s
227 -1.501681 9 C s 142 1.401996 6 C py
169 -1.393120 7 C s 43 -1.111516 2 N s
172 1.089911 7 C pz 140 1.074150 6 C s
91 0.943985 4 H s 90 0.822452 4 H s
Vector 54 Occ=0.000000D+00 E=-1.293529D-02
MO Center= -1.3D+00, 1.6D+00, -8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.699863 2 N s 401 -2.097174 16 H s
285 2.073174 11 N s 111 1.951249 5 C s
171 1.758301 7 C py 114 1.595550 5 C pz
229 1.453461 9 C py 113 1.416260 5 C py
391 -1.361252 15 H s 258 -1.229271 10 C py
Vector 55 Occ=0.000000D+00 E=-4.689695D-03
MO Center= -2.4D-01, -8.2D-01, -8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.123549 7 C s 411 3.642416 17 H s
258 3.368794 10 C py 229 -2.319890 9 C py
43 -1.856609 2 N s 391 -1.792441 15 H s
227 -1.631523 9 C s 111 -1.547293 5 C s
114 -1.274884 5 C pz 257 -1.224322 10 C px
Vector 56 Occ=0.000000D+00 E= 9.740813D-03
MO Center= -3.2D-01, -2.4D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.160074 9 C s 285 -3.889764 11 N s
43 -3.120898 2 N s 111 -3.113385 5 C s
142 -2.274970 6 C py 411 -1.886650 17 H s
114 -1.830575 5 C pz 200 1.838661 8 C py
256 1.780903 10 C s 172 -1.672109 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.265934D-02
MO Center= -8.9D-01, 2.5D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.517802 16 H s 391 -4.125979 15 H s
171 -4.048367 7 C py 169 2.746991 7 C s
229 -2.474309 9 C py 111 -2.266731 5 C s
142 2.003821 6 C py 43 1.978016 2 N s
141 -1.939072 6 C px 170 1.594567 7 C px
Vector 58 Occ=0.000000D+00 E= 3.033468D-02
MO Center= -8.4D-01, 4.8D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.883504 9 C px 257 -0.766220 10 C px
141 -0.630008 6 C px 230 -0.577544 9 C pz
199 -0.569644 8 C px 343 -0.567779 13 O s
314 0.564573 12 O s 286 -0.527937 11 N px
259 0.498641 10 C pz 143 0.487615 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.644652D-02
MO Center= -1.8D-01, -4.6D-02, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.850285 9 C s 111 -5.130301 5 C s
391 3.692586 15 H s 230 3.159969 9 C pz
200 2.702568 8 C py 228 2.706173 9 C px
285 -2.705788 11 N s 142 -2.675912 6 C py
114 2.276981 5 C pz 401 -2.208643 16 H s
Vector 60 Occ=0.000000D+00 E= 5.213349D-02
MO Center= -1.9D-01, 1.2D+00, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.933513 7 C px 172 -0.798205 7 C pz
257 -0.745249 10 C px 259 0.474870 10 C pz
141 -0.464641 6 C px 171 0.380719 7 C py
228 0.381300 9 C px 112 0.352493 5 C px
111 -0.330362 5 C s 195 -0.330409 8 C px
Vector 61 Occ=0.000000D+00 E= 5.773641D-02
MO Center= -5.3D-01, -3.1D-01, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.239550 5 C s 169 -8.837204 7 C s
142 4.879120 6 C py 227 -4.489094 9 C s
43 -4.167897 2 N s 411 -3.651961 17 H s
143 3.509784 6 C pz 258 -2.973972 10 C py
172 2.891057 7 C pz 140 2.572112 6 C s
Vector 62 Occ=0.000000D+00 E= 6.720828D-02
MO Center= -1.2D-01, 1.6D-01, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.272672 13 O s 314 -1.005879 12 O s
141 -0.957451 6 C px 257 0.772472 10 C px
143 0.752055 6 C pz 286 0.721617 11 N px
201 -0.548624 8 C pz 288 -0.517423 11 N pz
259 -0.513133 10 C pz 199 0.456947 8 C px
Vector 63 Occ=0.000000D+00 E= 7.049950D-02
MO Center= 2.7D-01, 2.7D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.830405 7 C s 285 4.073684 11 N s
111 -3.546666 5 C s 142 -3.121444 6 C py
14 -2.140034 1 O s 45 -2.117943 2 N py
314 -1.831550 12 O s 401 -1.820628 16 H s
201 1.784017 8 C pz 411 -1.719853 17 H s
Vector 64 Occ=0.000000D+00 E= 7.516012D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.818699 5 C s 43 8.387614 2 N s
142 5.687122 6 C py 169 -5.102563 7 C s
227 -4.952299 9 C s 114 4.913039 5 C pz
172 4.864426 7 C pz 72 -3.991528 3 O s
391 -3.629687 15 H s 113 3.480078 5 C py
Vector 65 Occ=0.000000D+00 E= 7.949516D-02
MO Center= -6.2D-01, 4.0D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.316361 5 C px 114 -1.728750 5 C pz
141 -1.099587 6 C px 257 -0.988263 10 C px
113 0.906513 5 C py 143 0.858539 6 C pz
199 -0.777354 8 C px 44 -0.667748 2 N px
259 0.642487 10 C pz 142 -0.616141 6 C py
Vector 66 Occ=0.000000D+00 E= 8.169332D-02
MO Center= -1.2D-01, 7.4D-02, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.184363 5 C s 142 5.612344 6 C py
169 -4.610531 7 C s 227 -3.625918 9 C s
228 3.404317 9 C px 230 3.132120 9 C pz
172 2.934583 7 C pz 285 -2.720266 11 N s
140 2.508021 6 C s 229 -2.498741 9 C py
Vector 67 Occ=0.000000D+00 E= 8.551628D-02
MO Center= -1.3D+00, 5.6D-01, -1.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.722108 5 C s 169 -7.071705 7 C s
171 4.644050 7 C py 229 4.378833 9 C py
401 -4.336868 16 H s 72 4.289162 3 O s
258 -4.054759 10 C py 113 4.030274 5 C py
257 2.624859 10 C px 411 -2.522797 17 H s
Vector 68 Occ=0.000000D+00 E= 8.790344D-02
MO Center= -5.7D-01, 9.6D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.708459 5 C s 169 -5.890035 7 C s
172 3.393627 7 C pz 171 3.157412 7 C py
43 -3.116832 2 N s 113 2.892615 5 C py
391 -2.771029 15 H s 257 2.711944 10 C px
259 2.524239 10 C pz 258 -1.933459 10 C py
Vector 69 Occ=0.000000D+00 E= 1.010860D-01
MO Center= 5.5D-02, -1.1D+00, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 26.330699 5 C s 169 -18.676422 7 C s
258 -9.587898 10 C py 411 -9.060067 17 H s
143 6.931304 6 C pz 257 5.656758 10 C px
142 5.486498 6 C py 227 -5.321956 9 C s
229 4.795333 9 C py 141 3.015312 6 C px
Vector 70 Occ=0.000000D+00 E= 1.028531D-01
MO Center= -2.5D-01, 3.1D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.358182 9 C s 111 -18.916377 5 C s
285 -11.094456 11 N s 230 9.551969 9 C pz
200 8.534998 8 C py 228 7.906310 9 C px
142 -7.653072 6 C py 259 -7.095355 10 C pz
199 -6.585251 8 C px 172 -5.385067 7 C pz
Vector 71 Occ=0.000000D+00 E= 1.081067D-01
MO Center= 7.3D-02, 2.1D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.994863 5 C px 257 -2.296784 10 C px
114 -2.259874 5 C pz 259 2.190751 10 C pz
343 -2.027335 13 O s 111 1.916346 5 C s
314 1.915177 12 O s 286 -1.839777 11 N px
143 1.550082 6 C pz 258 -1.499697 10 C py
Vector 72 Occ=0.000000D+00 E= 1.120735D-01
MO Center= -3.5D-01, 2.7D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.900017 2 N s 169 -5.496577 7 C s
258 -4.969330 10 C py 227 4.605686 9 C s
411 -4.551676 17 H s 14 -4.305582 1 O s
401 3.535685 16 H s 230 2.978802 9 C pz
199 -2.786619 8 C px 142 -2.752096 6 C py
Vector 73 Occ=0.000000D+00 E= 1.140414D-01
MO Center= 4.9D-01, 6.0D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -3.795288 13 O s 314 3.769409 12 O s
286 -2.623997 11 N px 288 1.919355 11 N pz
141 -1.793692 6 C px 170 1.730941 7 C px
172 -1.283288 7 C pz 143 1.270374 6 C pz
287 -1.270992 11 N py 315 -1.137669 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221119D-01
MO Center= -3.1D-01, 1.5D+00, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.579763 5 C s 171 -10.070036 7 C py
169 -8.920922 7 C s 142 8.836587 6 C py
401 8.144694 16 H s 285 -6.516782 11 N s
43 -5.719206 2 N s 229 -5.650638 9 C py
258 4.836259 10 C py 170 4.696915 7 C px
Vector 75 Occ=0.000000D+00 E= 1.238380D-01
MO Center= 7.9D-03, 4.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -4.838941 13 O s 228 4.797011 9 C px
314 4.624307 12 O s 286 -4.526945 11 N px
230 -3.748129 9 C pz 288 3.326207 11 N pz
199 -2.452017 8 C px 229 2.251002 9 C py
287 -2.151336 11 N py 201 2.060176 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.308692D-01
MO Center= -9.0D-01, 1.4D+00, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.218851 7 C s 111 -16.818462 5 C s
391 -9.668912 15 H s 227 -8.791336 9 C s
143 -8.418208 6 C pz 171 -8.381342 7 C py
200 -7.905510 8 C py 401 7.667621 16 H s
141 -7.063953 6 C px 229 -6.690241 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439374D-01
MO Center= -1.3D-01, 7.6D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 24.828641 7 C s 227 -19.382444 9 C s
200 -14.897322 8 C py 43 -12.148188 2 N s
114 -8.965702 5 C pz 199 7.727035 8 C px
229 -7.535931 9 C py 170 6.015254 7 C px
230 -5.724198 9 C pz 171 -5.688503 7 C py
Vector 78 Occ=0.000000D+00 E= 1.485675D-01
MO Center= 6.4D-02, 2.9D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.584570 7 C s 227 -19.752273 9 C s
111 -14.027327 5 C s 200 -10.714003 8 C py
199 9.807767 8 C px 229 -9.793997 9 C py
230 -9.062056 9 C pz 201 7.229218 8 C pz
171 -5.231592 7 C py 258 5.012117 10 C py
Vector 79 Occ=0.000000D+00 E= 1.513737D-01
MO Center= 1.4D-01, 7.4D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.532984 8 C px 228 -5.115773 9 C px
170 -4.625022 7 C px 112 -4.600482 5 C px
257 4.601694 10 C px 141 4.550003 6 C px
172 3.660441 7 C pz 201 -3.605943 8 C pz
259 -3.379507 10 C pz 143 -3.338145 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.518316D-01
MO Center= -1.3D-01, -4.0D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.635492 5 C s 43 -17.777986 2 N s
169 -14.477865 7 C s 143 8.370316 6 C pz
142 6.260234 6 C py 14 6.068257 1 O s
114 -6.009431 5 C pz 285 -5.926208 11 N s
228 3.827948 9 C px 259 3.775950 10 C pz
Vector 81 Occ=0.000000D+00 E= 1.613994D-01
MO Center= -3.5D-01, 3.2D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 41.176740 9 C s 111 -32.144165 5 C s
200 21.897574 8 C py 172 -16.583004 7 C pz
199 -11.967366 8 C px 170 -11.286144 7 C px
230 9.623974 9 C pz 142 -9.121858 6 C py
169 -7.997301 7 C s 259 -6.938092 10 C pz
Vector 82 Occ=0.000000D+00 E= 1.656646D-01
MO Center= 1.8D-01, 7.5D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.496084 7 C s 111 -18.178444 5 C s
285 12.139245 11 N s 230 -9.844908 9 C pz
227 -9.739497 9 C s 200 -6.872601 8 C py
228 -6.712782 9 C px 113 -6.018192 5 C py
171 -5.211684 7 C py 199 5.077911 8 C px
Vector 83 Occ=0.000000D+00 E= 1.731508D-01
MO Center= -3.7D-01, -1.3D-01, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.985055 5 C s 227 -5.630503 9 C s
314 -4.532932 12 O s 343 3.947557 13 O s
286 3.765811 11 N px 172 3.320624 7 C pz
288 -3.176330 11 N pz 112 3.072696 5 C px
228 -3.086298 9 C px 230 2.845150 9 C pz
Vector 84 Occ=0.000000D+00 E= 1.761102D-01
MO Center= 1.7D-01, 5.5D-01, 7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 34.259083 9 C s 169 -22.277959 7 C s
200 16.739492 8 C py 111 -14.217632 5 C s
172 -14.165192 7 C pz 170 -13.564008 7 C px
229 13.603682 9 C py 142 -11.429135 6 C py
140 -7.325116 6 C s 199 -6.976783 8 C px
Vector 85 Occ=0.000000D+00 E= 1.779999D-01
MO Center= -6.1D-01, -8.5D-02, -8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 57.253816 5 C s 169 -44.256263 7 C s
142 19.403624 6 C py 227 -15.508875 9 C s
172 11.724842 7 C pz 143 10.875747 6 C pz
114 10.648733 5 C pz 229 9.324052 9 C py
113 8.959753 5 C py 43 7.902594 2 N s
Vector 86 Occ=0.000000D+00 E= 1.856754D-01
MO Center= -2.6D-01, 1.4D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -21.759895 9 C s 169 20.355949 7 C s
200 -11.532921 8 C py 230 -10.399979 9 C pz
199 8.397334 8 C px 142 7.480589 6 C py
170 6.369076 7 C px 229 -5.846453 9 C py
172 5.714856 7 C pz 228 -5.523058 9 C px
Vector 87 Occ=0.000000D+00 E= 1.978458D-01
MO Center= -5.4D-01, -6.7D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 4.162870 9 C pz 112 4.096406 5 C px
229 -3.746993 9 C py 285 -3.646171 11 N s
343 3.232053 13 O s 227 -2.684919 9 C s
288 -2.692059 11 N pz 286 2.437156 11 N px
43 2.279027 2 N s 170 2.227793 7 C px
Vector 88 Occ=0.000000D+00 E= 1.990513D-01
MO Center= 3.3D-01, 3.8D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 23.552484 9 C s 285 17.719049 11 N s
169 -14.622868 7 C s 229 14.246268 9 C py
200 12.833523 8 C py 172 -12.300770 7 C pz
170 -10.835859 7 C px 228 -10.632434 9 C px
43 -10.378655 2 N s 111 -10.349146 5 C s
Vector 89 Occ=0.000000D+00 E= 2.073071D-01
MO Center= -3.7D-01, 6.4D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.615944 9 C s 169 -15.737617 7 C s
200 12.533814 8 C py 172 -12.155012 7 C pz
170 -8.968453 7 C px 229 8.983506 9 C py
43 -8.573296 2 N s 111 -8.335192 5 C s
142 -7.649763 6 C py 140 -6.848253 6 C s
Vector 90 Occ=0.000000D+00 E= 2.207010D-01
MO Center= -3.1D-01, 3.3D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.210894 5 C s 169 -28.650255 7 C s
43 -14.191293 2 N s 142 13.491047 6 C py
258 -7.439883 10 C py 285 -6.791145 11 N s
172 6.206117 7 C pz 230 6.219671 9 C pz
140 6.056138 6 C s 391 -5.753840 15 H s
Vector 91 Occ=0.000000D+00 E= 2.289776D-01
MO Center= 6.1D-02, -2.8D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.168659 9 C s 111 13.059767 5 C s
43 -10.845055 2 N s 200 -8.240016 8 C py
172 7.334345 7 C pz 285 -7.237018 11 N s
140 6.844145 6 C s 169 6.287503 7 C s
170 6.307255 7 C px 229 -6.183596 9 C py
Vector 92 Occ=0.000000D+00 E= 2.371379D-01
MO Center= 3.9D-03, -1.9D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.283360 5 C s 227 -22.464939 9 C s
285 8.544343 11 N s 43 -7.937638 2 N s
142 7.935765 6 C py 259 7.866489 10 C pz
230 -7.653723 9 C pz 172 6.884273 7 C pz
170 6.820456 7 C px 200 -6.710150 8 C py
Vector 93 Occ=0.000000D+00 E= 2.394742D-01
MO Center= 1.8D-01, -3.0D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.863573 5 C s 169 -6.640333 7 C s
142 3.381994 6 C py 44 -3.327386 2 N px
172 2.577679 7 C pz 227 -2.165972 9 C s
230 2.170663 9 C pz 201 -2.152330 8 C pz
200 1.960056 8 C py 143 1.622493 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.466783D-01
MO Center= -9.2D-01, 6.4D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.748143 5 C s 169 -47.689522 7 C s
142 24.570652 6 C py 143 14.839573 6 C pz
230 13.888332 9 C pz 227 -13.747703 9 C s
172 12.394947 7 C pz 228 11.207587 9 C px
170 10.041731 7 C px 140 8.264296 6 C s
Vector 95 Occ=0.000000D+00 E= 2.523279D-01
MO Center= 5.3D-01, -5.5D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.530894 5 C s 169 -10.967140 7 C s
227 -9.358619 9 C s 142 6.656606 6 C py
143 5.682401 6 C pz 170 5.299438 7 C px
172 4.082470 7 C pz 44 -3.748065 2 N px
200 -3.487222 8 C py 257 3.239275 10 C px
Vector 96 Occ=0.000000D+00 E= 2.606236D-01
MO Center= -7.6D-01, 1.7D-01, -9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.396856 7 C s 43 -10.359083 2 N s
258 7.850946 10 C py 114 -7.345833 5 C pz
285 -6.912360 11 N s 14 6.407149 1 O s
111 -5.970934 5 C s 401 -5.671141 16 H s
229 -5.437360 9 C py 113 -5.119710 5 C py
Vector 97 Occ=0.000000D+00 E= 2.625488D-01
MO Center= 3.5D-01, 5.6D-01, 7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.966739 5 C s 227 -45.564338 9 C s
200 -21.757473 8 C py 172 20.653023 7 C pz
142 18.971842 6 C py 169 -17.241898 7 C s
143 14.834758 6 C pz 170 12.395050 7 C px
259 11.151807 10 C pz 257 10.479494 10 C px
Vector 98 Occ=0.000000D+00 E= 2.654615D-01
MO Center= 9.7D-01, -1.0D+00, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.307069 11 N px 343 5.787330 13 O s
314 -5.654580 12 O s 112 5.538020 5 C px
288 -5.449248 11 N pz 257 -4.440637 10 C px
111 -3.980916 5 C s 287 3.214561 11 N py
44 -3.071795 2 N px 141 -2.528982 6 C px
Vector 99 Occ=0.000000D+00 E= 2.700383D-01
MO Center= -4.7D-01, -3.3D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.323046 5 C s 227 -20.515670 9 C s
143 8.681504 6 C pz 257 8.155685 10 C px
170 7.433524 7 C px 142 6.951067 6 C py
171 -6.649470 7 C py 259 6.605089 10 C pz
258 -6.468774 10 C py 172 6.406690 7 C pz
Vector 100 Occ=0.000000D+00 E= 2.767222D-01
MO Center= -3.6D-01, 2.6D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 48.028155 7 C s 227 -32.460526 9 C s
111 -22.767961 5 C s 229 -18.754609 9 C py
171 -18.182303 7 C py 200 -17.519386 8 C py
258 13.917386 10 C py 170 13.404358 7 C px
113 -12.575573 5 C py 142 11.759165 6 C py
Vector 101 Occ=0.000000D+00 E= 2.815496D-01
MO Center= 4.2D-01, 4.7D-01, 8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 37.161803 9 C s 169 -21.783049 7 C s
200 20.372888 8 C py 111 -16.481985 5 C s
230 15.975243 9 C pz 199 -14.628490 8 C px
285 -14.497624 11 N s 172 -13.269069 7 C pz
228 11.488881 9 C px 170 -9.563835 7 C px
Vector 102 Occ=0.000000D+00 E= 2.862598D-01
MO Center= 6.9D-01, -8.0D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.406228 11 N s 114 -10.730190 5 C pz
43 -8.706322 2 N s 112 -6.672706 5 C px
230 -6.575059 9 C pz 46 6.352903 2 N pz
259 6.199090 10 C pz 228 -5.996513 9 C px
227 -5.722153 9 C s 44 5.050836 2 N px
Vector 103 Occ=0.000000D+00 E= 2.926719D-01
MO Center= 2.8D-01, -3.9D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 8.657006 5 C pz 230 8.020076 9 C pz
285 7.507913 11 N s 171 6.976126 7 C py
259 -6.643439 10 C pz 111 6.486968 5 C s
172 6.408423 7 C pz 223 -6.014568 9 C s
228 5.756272 9 C px 113 5.644148 5 C py
Vector 104 Occ=0.000000D+00 E= 3.006512D-01
MO Center= 7.4D-01, -3.9D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.177398 5 C px 114 -5.086049 5 C pz
44 -3.532764 2 N px 46 3.083389 2 N pz
141 -2.557987 6 C px 169 2.312967 7 C s
259 2.262671 10 C pz 113 1.924890 5 C py
201 1.870156 8 C pz 227 -1.876002 9 C s
Vector 105 Occ=0.000000D+00 E= 3.093439D-01
MO Center= -3.2D-01, 9.1D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 47.163321 5 C s 169 -26.580479 7 C s
142 18.336696 6 C py 227 -16.923777 9 C s
172 13.457638 7 C pz 170 10.731486 7 C px
143 8.923092 6 C pz 230 7.572710 9 C pz
140 6.294953 6 C s 194 5.929093 8 C s
Vector 106 Occ=0.000000D+00 E= 3.112297D-01
MO Center= -3.1D-01, 2.5D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -29.536440 9 C s 169 28.425285 7 C s
200 -18.452866 8 C py 230 -15.852513 9 C pz
199 11.402261 8 C px 259 10.587945 10 C pz
172 9.583260 7 C pz 228 -8.646151 9 C px
44 7.949005 2 N px 72 7.922855 3 O s
Vector 107 Occ=0.000000D+00 E= 3.126021D-01
MO Center= 9.5D-01, -7.5D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.615068 7 C s 227 -9.466281 9 C s
199 6.887554 8 C px 228 -5.649109 9 C px
200 -5.605987 8 C py 230 -5.096551 9 C pz
111 -4.783055 5 C s 114 -4.670664 5 C pz
259 4.218523 10 C pz 229 -3.595356 9 C py
Vector 108 Occ=0.000000D+00 E= 3.245776D-01
MO Center= 1.2D+00, 4.9D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.975595 9 C pz 314 -6.478705 12 O s
343 6.266538 13 O s 228 -6.085438 9 C px
286 5.802374 11 N px 201 -4.408298 8 C pz
288 -4.314984 11 N pz 200 3.636179 8 C py
199 3.554192 8 C px 227 3.332843 9 C s
Vector 109 Occ=0.000000D+00 E= 3.359826D-01
MO Center= 7.6D-01, 2.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.981958 7 C s 111 17.615048 5 C s
114 7.851435 5 C pz 200 6.290059 8 C py
46 -5.730210 2 N pz 72 -4.968281 3 O s
113 4.658359 5 C py 44 -4.546360 2 N px
285 -4.087111 11 N s 112 3.885031 5 C px
Vector 110 Occ=0.000000D+00 E= 3.422719D-01
MO Center= -6.1D-02, 2.9D-03, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 28.914329 5 C s 169 -27.297464 7 C s
229 13.690131 9 C py 258 -11.869138 10 C py
171 10.285571 7 C py 72 -9.687731 3 O s
43 8.171391 2 N s 142 5.854645 6 C py
411 -5.607106 17 H s 113 5.556573 5 C py
Vector 111 Occ=0.000000D+00 E= 3.477334D-01
MO Center= 6.7D-02, 9.6D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.939793 5 C s 142 8.853011 6 C py
114 -8.483697 5 C pz 169 -8.084295 7 C s
257 6.816315 10 C px 229 6.576799 9 C py
259 6.098570 10 C pz 391 -6.033639 15 H s
171 -5.759458 7 C py 201 -5.779339 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.626655D-01
MO Center= 1.3D-01, 9.0D-01, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -10.350639 9 C px 259 10.385968 10 C pz
169 -10.144579 7 C s 230 -9.555135 9 C pz
43 9.493579 2 N s 111 9.216743 5 C s
257 7.525686 10 C px 229 7.171958 9 C py
171 6.111012 7 C py 285 5.948116 11 N s
Vector 113 Occ=0.000000D+00 E= 3.683142D-01
MO Center= -5.6D-01, 3.1D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 25.486529 5 C s 227 -17.777565 9 C s
43 7.951468 2 N s 285 7.881164 11 N s
169 -7.735671 7 C s 142 7.281466 6 C py
14 -6.905627 1 O s 143 6.589736 6 C pz
45 -6.535371 2 N py 200 -6.145416 8 C py
Vector 114 Occ=0.000000D+00 E= 3.783445D-01
MO Center= -3.8D-01, 9.5D-01, 9.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.442613 9 C s 111 -14.455061 5 C s
200 11.603830 8 C py 172 -9.769142 7 C pz
285 9.243951 11 N s 169 -8.918281 7 C s
140 -8.315387 6 C s 170 -7.474437 7 C px
229 7.153733 9 C py 142 -7.012023 6 C py
Vector 115 Occ=0.000000D+00 E= 3.862567D-01
MO Center= -1.4D+00, -1.5D-02, -1.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.905281 5 C s 169 -44.634461 7 C s
43 -30.109931 2 N s 72 20.099812 3 O s
142 17.842259 6 C py 285 16.212333 11 N s
227 -12.411896 9 C s 229 11.343246 9 C py
143 10.630377 6 C pz 14 9.582873 1 O s
Vector 116 Occ=0.000000D+00 E= 3.904321D-01
MO Center= 6.8D-01, -2.4D-01, 7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 52.738251 9 C s 111 -32.665039 5 C s
200 26.954133 8 C py 172 -17.758229 7 C pz
142 -17.250509 6 C py 169 -17.260704 7 C s
43 17.053223 2 N s 170 -16.690902 7 C px
199 -15.275185 8 C px 14 -11.741399 1 O s
Vector 117 Occ=0.000000D+00 E= 3.993411D-01
MO Center= 1.0D+00, -2.7D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -22.034375 9 C s 169 20.825067 7 C s
230 -20.247037 9 C pz 228 -13.828922 9 C px
199 9.311052 8 C px 200 -9.302327 8 C py
287 -9.318234 11 N py 372 9.010439 14 O s
201 7.329035 8 C pz 111 -6.289042 5 C s
Vector 118 Occ=0.000000D+00 E= 4.132198D-01
MO Center= 1.0D+00, -9.1D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 41.141848 11 N s 111 -36.885116 5 C s
169 18.342964 7 C s 343 -12.721852 13 O s
314 -12.621250 12 O s 228 -11.198745 9 C px
140 -11.119537 6 C s 172 -10.904024 7 C pz
227 10.229084 9 C s 229 10.163922 9 C py
Vector 119 Occ=0.000000D+00 E= 4.260057D-01
MO Center= -4.0D-01, -1.7D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.511941 5 C s 285 -19.350783 11 N s
169 -17.974582 7 C s 252 11.398232 10 C s
72 9.815196 3 O s 143 9.237094 6 C pz
43 -9.153539 2 N s 136 9.194210 6 C s
230 7.803811 9 C pz 227 -7.559938 9 C s
Vector 120 Occ=0.000000D+00 E= 4.316180D-01
MO Center= 3.5D-01, 2.8D-01, 4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.582494 13 O s 314 10.064949 12 O s
286 -7.023163 11 N px 288 5.370550 11 N pz
111 -5.188510 5 C s 230 -4.044035 9 C pz
169 3.782905 7 C s 287 -3.788820 11 N py
43 2.524850 2 N s 142 -1.884220 6 C py
Vector 121 Occ=0.000000D+00 E= 4.386181D-01
MO Center= -8.6D-01, -6.4D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 32.056773 5 C s 14 26.448594 1 O s
43 -21.749789 2 N s 45 18.072034 2 N py
142 16.232622 6 C py 169 -14.120307 7 C s
285 -13.850897 11 N s 72 -13.575230 3 O s
143 9.868967 6 C pz 227 -9.792811 9 C s
Vector 122 Occ=0.000000D+00 E= 4.410844D-01
MO Center= -3.8D-01, 5.4D-01, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 28.259472 5 C s 169 -27.621045 7 C s
72 13.625805 3 O s 230 11.545212 9 C pz
285 -11.154174 11 N s 14 -9.967316 1 O s
45 -8.610583 2 N py 228 7.553093 9 C px
140 7.309900 6 C s 223 6.784664 9 C s
Vector 123 Occ=0.000000D+00 E= 4.519044D-01
MO Center= 6.1D-01, 1.3D-02, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.739666 13 O s 314 15.605070 12 O s
286 -10.564565 11 N px 288 7.689550 11 N pz
287 -4.790699 11 N py 112 -3.311528 5 C px
111 -3.292501 5 C s 169 2.749642 7 C s
315 -2.661276 12 O px 346 2.317574 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.642300D-01
MO Center= -3.7D-01, 7.5D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.978852 7 C s 111 -8.806993 5 C s
314 7.070184 12 O s 227 -5.717690 9 C s
288 4.954749 11 N pz 343 -4.759057 13 O s
200 -4.572584 8 C py 199 4.426180 8 C px
230 -4.404224 9 C pz 90 -4.100665 4 H s
Vector 125 Occ=0.000000D+00 E= 4.645524D-01
MO Center= -6.9D-01, 6.3D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.531588 7 C s 111 -7.539284 5 C s
343 7.528413 13 O s 286 6.459220 11 N px
314 -5.392863 12 O s 200 -4.529165 8 C py
227 -4.529557 9 C s 230 -4.386492 9 C pz
90 -4.077650 4 H s 143 -3.148153 6 C pz
Vector 126 Occ=0.000000D+00 E= 4.906808D-01
MO Center= -1.5D-01, 5.1D-01, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.696681 7 C s 111 -22.015690 5 C s
285 9.638891 11 N s 165 -9.071431 7 C s
230 -7.896227 9 C pz 227 -7.239194 9 C s
229 -6.863841 9 C py 43 6.180986 2 N s
200 -6.017946 8 C py 252 -5.851941 10 C s
Vector 127 Occ=0.000000D+00 E= 4.952443D-01
MO Center= 9.6D-02, -7.6D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.517564 13 O s 286 3.305246 11 N px
314 -3.229229 12 O s 169 -2.929650 7 C s
111 2.859276 5 C s 230 2.330993 9 C pz
288 -2.119780 11 N pz 114 1.704156 5 C pz
257 1.683816 10 C px 43 1.471734 2 N s
Vector 128 Occ=0.000000D+00 E= 5.077055D-01
MO Center= -2.3D-01, -4.4D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.577876 7 C s 285 17.115518 11 N s
111 -14.876615 5 C s 43 -13.984681 2 N s
223 -9.979442 9 C s 107 8.470010 5 C s
230 -6.898004 9 C pz 114 -6.839469 5 C pz
200 -5.801229 8 C py 281 4.678796 11 N s
Vector 129 Occ=0.000000D+00 E= 5.083236D-01
MO Center= -4.2D-01, 8.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 41.906377 9 C s 169 -29.317728 7 C s
200 23.113993 8 C py 199 -14.002450 8 C px
230 13.725597 9 C pz 172 -13.593668 7 C pz
170 -10.551029 7 C px 111 -10.492946 5 C s
285 -8.599645 11 N s 229 8.042881 9 C py
Vector 130 Occ=0.000000D+00 E= 5.164578D-01
MO Center= -6.5D-01, 6.7D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.155140 7 C s 111 -6.394332 5 C s
285 6.350943 11 N s 43 -5.080467 2 N s
107 3.697297 5 C s 223 -2.967325 9 C s
343 -2.943997 13 O s 228 -2.764412 9 C px
199 2.470202 8 C px 143 -2.183632 6 C pz
Vector 131 Occ=0.000000D+00 E= 5.297883D-01
MO Center= -3.2D-01, 5.1D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.480252 5 C s 227 -12.414127 9 C s
285 11.990686 11 N s 72 8.618351 3 O s
136 8.654290 6 C s 223 8.118139 9 C s
228 -7.663437 9 C px 43 -7.315687 2 N s
230 -7.336439 9 C pz 194 -6.482236 8 C s
Vector 132 Occ=0.000000D+00 E= 5.312020D-01
MO Center= -3.6D-01, 1.0D+00, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.148513 7 C s 111 -5.856570 5 C s
107 5.368268 5 C s 136 -3.869342 6 C s
223 -3.758547 9 C s 229 -3.729222 9 C py
257 -3.303958 10 C px 72 -3.239364 3 O s
194 3.137320 8 C s 44 -3.076463 2 N px
Vector 133 Occ=0.000000D+00 E= 5.410845D-01
MO Center= -4.3D-01, 2.1D-01, -4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.941280 9 C s 169 -15.072679 7 C s
229 9.985713 9 C py 200 9.743773 8 C py
223 -9.511892 9 C s 107 -9.080785 5 C s
171 8.986964 7 C py 170 -8.547938 7 C px
142 -7.394129 6 C py 44 6.704813 2 N px
Vector 134 Occ=0.000000D+00 E= 5.501689D-01
MO Center= -4.6D-02, 8.5D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.770156 2 N s 111 5.062314 5 C s
72 -3.981187 3 O s 114 3.335646 5 C pz
227 -3.048700 9 C s 142 2.881028 6 C py
172 2.471004 7 C pz 169 -2.449784 7 C s
46 -2.178876 2 N pz 112 1.912578 5 C px
Vector 135 Occ=0.000000D+00 E= 5.527110D-01
MO Center= -2.5D-01, 6.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.490760 2 N s 72 -12.807301 3 O s
111 12.767067 5 C s 114 10.075303 5 C pz
227 -8.586322 9 C s 142 7.223461 6 C py
44 -6.999459 2 N px 46 -6.357540 2 N pz
112 6.029403 5 C px 285 5.968677 11 N s
Vector 136 Occ=0.000000D+00 E= 5.752463D-01
MO Center= -1.1D-01, 3.8D-01, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.211134 2 N s 107 -9.037999 5 C s
72 -6.935757 3 O s 285 6.927451 11 N s
194 -5.977195 8 C s 165 5.590743 7 C s
227 -4.471963 9 C s 45 4.247887 2 N py
136 3.737117 6 C s 114 3.653007 5 C pz
Vector 137 Occ=0.000000D+00 E= 5.772284D-01
MO Center= -4.6D-01, 2.8D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.535234 2 N s 107 -12.372577 5 C s
72 -10.354226 3 O s 285 10.193099 11 N s
165 7.037703 7 C s 227 -6.811800 9 C s
194 -6.658447 8 C s 142 5.830007 6 C py
45 5.777523 2 N py 136 5.345667 6 C s
Vector 138 Occ=0.000000D+00 E= 5.813623D-01
MO Center= -7.0D-01, 7.5D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.734916 2 N s 107 -3.561687 5 C s
72 -2.907432 3 O s 285 2.725130 11 N s
142 2.185255 6 C py 44 -2.023503 2 N px
165 1.906759 7 C s 114 1.870549 5 C pz
172 1.877048 7 C pz 314 -1.765431 12 O s
Vector 139 Occ=0.000000D+00 E= 6.015438D-01
MO Center= -8.3D-01, 4.9D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 29.777364 9 C s 169 -15.930060 7 C s
200 15.475860 8 C py 111 -14.783801 5 C s
172 -12.774791 7 C pz 252 11.112391 10 C s
142 -10.866560 6 C py 230 10.747294 9 C pz
258 -10.281139 10 C py 199 -9.606602 8 C px
Vector 140 Occ=0.000000D+00 E= 6.127749D-01
MO Center= -3.5D-02, 1.0D+00, 5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.462609 8 C s 43 11.865744 2 N s
111 11.341984 5 C s 227 -10.839029 9 C s
142 10.182917 6 C py 165 -9.286609 7 C s
285 -8.510292 11 N s 170 7.655046 7 C px
72 -7.139301 3 O s 171 -6.706439 7 C py
Vector 141 Occ=0.000000D+00 E= 6.325480D-01
MO Center= -1.5D+00, 4.5D-02, -1.9D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.972516 12 O s 343 -3.478169 13 O s
286 -2.701992 11 N px 288 2.288262 11 N pz
228 2.274651 9 C px 230 -1.878791 9 C pz
287 -1.490908 11 N py 169 1.175850 7 C s
227 -1.064505 9 C s 200 -0.972186 8 C py
Vector 142 Occ=0.000000D+00 E= 6.350199D-01
MO Center= -6.6D-01, 1.6D+00, 4.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.182090 7 C s 171 -16.451325 7 C py
227 -11.692191 9 C s 229 -11.007645 9 C py
111 -9.843911 5 C s 142 9.828506 6 C py
165 -9.075529 7 C s 170 8.256605 7 C px
401 8.048578 16 H s 113 -7.860170 5 C py
Vector 143 Occ=0.000000D+00 E= 6.372137D-01
MO Center= 2.5D-01, 7.6D-01, 2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.988653 7 C s 227 -13.656881 9 C s
111 -12.671216 5 C s 194 -8.724120 8 C s
171 -8.477901 7 C py 200 -8.296483 8 C py
230 -8.283886 9 C pz 229 -7.366622 9 C py
199 6.997312 8 C px 113 -5.685265 5 C py
Vector 144 Occ=0.000000D+00 E= 6.377329D-01
MO Center= -1.4D-01, 5.1D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.229041 7 C s 227 -9.992038 9 C s
111 -9.249864 5 C s 230 -7.842364 9 C pz
200 -7.690651 8 C py 194 -7.342741 8 C s
199 5.410265 8 C px 285 -5.368254 11 N s
252 -5.128169 10 C s 286 4.833696 11 N px
Vector 145 Occ=0.000000D+00 E= 6.557888D-01
MO Center= -4.4D-01, -4.7D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.858312 11 N s 252 -8.522747 10 C s
136 8.039073 6 C s 281 -7.470426 11 N s
39 3.781289 2 N s 113 -3.648414 5 C py
109 -3.593107 5 C py 200 3.575415 8 C py
194 -3.416458 8 C s 14 -3.254917 1 O s
Vector 146 Occ=0.000000D+00 E= 6.745139D-01
MO Center= -3.6D-01, 4.0D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.475225 5 C s 169 -23.501049 7 C s
227 -16.919976 9 C s 107 16.434580 5 C s
142 14.818014 6 C py 43 -12.073950 2 N s
172 10.909342 7 C pz 165 8.311248 7 C s
258 -8.051462 10 C py 170 7.319180 7 C px
Vector 147 Occ=0.000000D+00 E= 6.771969D-01
MO Center= 3.5D-02, 2.8D-01, -9.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.100938 5 C s 169 -10.498942 7 C s
227 -7.984153 9 C s 107 7.663624 5 C s
142 7.031081 6 C py 43 -5.267672 2 N s
172 5.069930 7 C pz 165 4.286787 7 C s
170 3.765506 7 C px 258 -3.536976 10 C py
Vector 148 Occ=0.000000D+00 E= 6.844103D-01
MO Center= -9.9D-01, 1.1D+00, -7.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.185027 9 C s 165 14.042776 7 C s
169 11.640744 7 C s 136 -10.938820 6 C s
223 -8.921100 9 C s 200 -7.830625 8 C py
252 6.011230 10 C s 168 -5.900026 7 C pz
139 -5.775036 6 C pz 229 -5.312251 9 C py
Vector 149 Occ=0.000000D+00 E= 6.933489D-01
MO Center= -6.8D-01, 2.7D-01, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 28.978168 5 C s 227 -12.814272 9 C s
169 -11.447102 7 C s 14 -10.239026 1 O s
257 9.332028 10 C px 107 9.238816 5 C s
172 8.760156 7 C pz 259 8.669030 10 C pz
45 -8.183089 2 N py 223 7.945814 9 C s
Vector 150 Occ=0.000000D+00 E= 7.142004D-01
MO Center= -3.7D-01, 1.6D-01, -5.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.312643 9 C s 252 -10.894525 10 C s
136 -10.277203 6 C s 194 -9.677796 8 C s
165 8.577283 7 C s 39 6.531107 2 N s
226 -4.181061 9 C pz 255 -4.093450 10 C pz
43 4.050894 2 N s 219 -3.925263 9 C s
Vector 151 Occ=0.000000D+00 E= 7.205900D-01
MO Center= -5.3D-01, 1.5D-01, -4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.281995 2 N pz 228 -1.220438 9 C px
112 1.165595 5 C px 39 -1.143162 2 N s
114 -1.111435 5 C pz 282 -1.091777 11 N px
224 1.055816 9 C px 44 -0.932381 2 N px
45 -0.907962 2 N py 284 0.875055 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.252178D-01
MO Center= -3.9D-01, -2.1D-01, -6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.640631 5 C s 252 20.078710 10 C s
169 -14.924587 7 C s 227 -12.960851 9 C s
142 9.624827 6 C py 223 -9.012310 9 C s
39 8.330997 2 N s 136 7.914546 6 C s
72 -7.586254 3 O s 143 7.494420 6 C pz
Vector 153 Occ=0.000000D+00 E= 7.563563D-01
MO Center= 3.8D-01, -1.7D-01, 4.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.726114 5 C s 109 8.163036 5 C py
225 -7.994371 9 C py 255 -7.120238 10 C pz
227 -6.712126 9 C s 285 6.588204 11 N s
253 -6.238055 10 C px 108 -6.130515 5 C px
194 5.645650 8 C s 226 -5.615107 9 C pz
Vector 154 Occ=0.000000D+00 E= 7.646106D-01
MO Center= 1.2D-01, 6.2D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.098423 13 O s 314 -1.542163 12 O s
310 1.275349 12 O s 226 -1.109058 9 C pz
339 -1.101559 13 O s 197 1.051048 8 C pz
196 -1.042898 8 C py 288 -0.967587 11 N pz
166 0.859516 7 C px 223 -0.781808 9 C s
Vector 155 Occ=0.000000D+00 E= 7.660254D-01
MO Center= 1.5D-01, -1.4D-01, 8.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 11.089250 9 C s 252 -10.594247 10 C s
281 8.942853 11 N s 136 8.802530 6 C s
109 -8.404726 5 C py 111 7.060280 5 C s
108 4.688625 5 C px 138 -4.620386 6 C py
169 -4.070619 7 C s 285 -3.741470 11 N s
Vector 156 Occ=0.000000D+00 E= 7.741842D-01
MO Center= -1.3D+00, -3.0D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.962692 5 C px 314 -2.792616 12 O s
343 2.618101 13 O s 114 -2.567188 5 C pz
44 -2.473244 2 N px 286 2.312611 11 N px
46 2.145945 2 N pz 40 1.455704 2 N px
113 1.418752 5 C py 111 1.331107 5 C s
Vector 157 Occ=0.000000D+00 E= 7.876830D-01
MO Center= 7.7D-01, -3.4D-01, 8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.631887 11 N s 111 11.592498 5 C s
252 9.297428 10 C s 107 -8.340136 5 C s
314 -7.356368 12 O s 343 -7.335844 13 O s
169 -6.687144 7 C s 226 6.107520 9 C pz
227 -5.836305 9 C s 43 -5.611974 2 N s
Vector 158 Occ=0.000000D+00 E= 7.991432D-01
MO Center= 4.9D-01, -1.6D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -11.187779 10 C s 194 10.226998 8 C s
230 8.513985 9 C pz 372 -6.318495 14 O s
228 6.079560 9 C px 285 -5.862138 11 N s
169 -5.554866 7 C s 259 -5.449786 10 C pz
226 -5.308374 9 C pz 111 4.728603 5 C s
Vector 159 Occ=0.000000D+00 E= 8.279693D-01
MO Center= 2.1D-01, -3.7D-03, 2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.165406 7 C s 227 -8.962925 9 C s
111 -7.856402 5 C s 223 -7.223881 9 C s
285 7.129066 11 N s 107 6.536271 5 C s
196 -6.235569 8 C py 225 -5.787748 9 C py
200 -5.176446 8 C py 229 -4.673488 9 C py
Vector 160 Occ=0.000000D+00 E= 8.504364D-01
MO Center= 2.0D-02, 2.8D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.651432 11 N s 165 4.252811 7 C s
196 -3.125505 8 C py 282 -3.075543 11 N px
228 -2.957799 9 C px 227 -2.943003 9 C s
230 -2.893288 9 C pz 310 2.837386 12 O s
226 -2.781264 9 C pz 197 2.625801 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.527895D-01
MO Center= 1.7D-01, 6.1D-01, 4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.257727 7 C s 285 7.267362 11 N s
223 -6.848913 9 C s 196 -6.422854 8 C py
227 -6.366296 9 C s 195 5.920266 8 C px
230 -5.508760 9 C pz 228 -4.815883 9 C px
225 -4.647245 9 C py 226 -4.011188 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.749212D-01
MO Center= -2.2D-01, 2.4D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.515098 11 N px 343 1.812530 13 O s
284 -1.794287 11 N pz 314 -1.748648 12 O s
339 1.713078 13 O s 310 -1.532969 12 O s
137 -1.315351 6 C px 283 1.136091 11 N py
166 1.109300 7 C px 226 1.055077 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.940768D-01
MO Center= -6.1D-01, 8.2D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.431854 6 C py 167 -5.790269 7 C py
111 -5.507096 5 C s 197 5.528583 8 C pz
136 -4.697096 6 C s 195 4.212182 8 C px
109 4.065592 5 C py 165 4.066448 7 C s
169 3.980010 7 C s 372 -3.966310 14 O s
Vector 164 Occ=0.000000D+00 E= 9.107131D-01
MO Center= 3.0D-01, 3.7D-01, 6.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.557177 9 C s 285 -8.540370 11 N s
111 -5.699700 5 C s 39 -4.897541 2 N s
200 4.523789 8 C py 196 4.475938 8 C py
230 4.487177 9 C pz 228 4.273981 9 C px
109 -3.847167 5 C py 167 -3.107028 7 C py
Vector 165 Occ=0.000000D+00 E= 9.305326D-01
MO Center= -4.7D-01, 1.0D-01, -5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.122957 9 C s 169 -6.175050 7 C s
136 5.993126 6 C s 110 -5.591585 5 C pz
43 -5.175578 2 N s 111 5.153040 5 C s
165 -4.881830 7 C s 281 4.846012 11 N s
39 -4.807592 2 N s 252 -4.334577 10 C s
Vector 166 Occ=0.000000D+00 E= 9.321815D-01
MO Center= -4.0D-01, 9.5D-02, -5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.046563 9 C s 136 5.104891 6 C s
111 4.903817 5 C s 169 -4.745917 7 C s
43 -4.168819 2 N s 285 3.924531 11 N s
165 -3.804126 7 C s 39 -3.729476 2 N s
109 -3.619736 5 C py 281 3.553625 11 N s
Vector 167 Occ=0.000000D+00 E= 9.497591D-01
MO Center= -7.0D-02, -2.3D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.728457 2 N s 110 2.153904 5 C pz
223 -1.986495 9 C s 194 1.907862 8 C s
43 1.659272 2 N s 72 -1.468585 3 O s
109 1.192978 5 C py 310 1.135082 12 O s
285 -0.987933 11 N s 45 0.952614 2 N py
Vector 168 Occ=0.000000D+00 E= 9.593206D-01
MO Center= 8.0D-02, 1.1D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.518802 2 N s 165 -8.500566 7 C s
194 8.463620 8 C s 223 -6.055721 9 C s
110 4.381113 5 C pz 136 3.941043 6 C s
109 3.902676 5 C py 227 3.679180 9 C s
167 3.560999 7 C py 111 -2.830861 5 C s
Vector 169 Occ=0.000000D+00 E= 9.812765D-01
MO Center= -1.5D+00, 1.3D-01, -1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.994545 5 C s 165 1.546386 7 C s
69 -1.193999 3 O px 169 -1.185518 7 C s
136 -1.165286 6 C s 44 -0.925557 2 N px
73 0.892483 3 O px 257 0.853467 10 C px
71 0.817970 3 O pz 194 -0.806751 8 C s
Vector 170 Occ=0.000000D+00 E= 9.872880D-01
MO Center= -1.5D+00, 7.4D-02, -1.8D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 38.718116 5 C s 169 -25.981699 7 C s
142 10.717984 6 C py 227 -9.839879 9 C s
143 9.621575 6 C pz 107 -6.327226 5 C s
172 6.050389 7 C pz 259 5.693867 10 C pz
257 5.256751 10 C px 165 4.716423 7 C s
Vector 171 Occ=0.000000D+00 E= 9.929287D-01
MO Center= -5.9D-02, 2.0D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.580767 5 C s 169 -8.905487 7 C s
143 3.381241 6 C pz 142 3.154590 6 C py
227 -2.770552 9 C s 72 2.651023 3 O s
43 -2.323020 2 N s 107 -2.293202 5 C s
230 2.153606 9 C pz 194 1.994574 8 C s
Vector 172 Occ=0.000000D+00 E= 1.004774D+00
MO Center= 3.0D-01, 1.5D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.985510 5 C s 169 -7.465541 7 C s
197 -6.657631 8 C pz 368 6.129555 14 O s
194 5.998377 8 C s 72 5.916649 3 O s
165 -5.719584 7 C s 196 -5.550053 8 C py
225 -5.272949 9 C py 43 -5.175814 2 N s
Vector 173 Occ=0.000000D+00 E= 1.014359D+00
MO Center= -4.2D-01, -1.2D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.538850 2 N pz 343 1.512650 13 O s
111 1.350404 5 C s 11 -1.341332 1 O px
72 1.230636 3 O s 284 -1.177668 11 N pz
339 1.153566 13 O s 15 1.105906 1 O px
44 -1.109304 2 N px 45 -0.999130 2 N py
Vector 174 Occ=0.000000D+00 E= 1.025026D+00
MO Center= -4.1D-01, -8.2D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.836305 3 O s 252 -6.766110 10 C s
43 -5.817687 2 N s 44 4.485114 2 N px
165 -4.330532 7 C s 254 -4.237232 10 C py
230 -3.960745 9 C pz 228 -3.916563 9 C px
107 3.833544 5 C s 259 3.846355 10 C pz
Vector 175 Occ=0.000000D+00 E= 1.030503D+00
MO Center= 1.2D+00, -1.2D+00, 8.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.995665 12 O py 285 0.943959 11 N s
343 -0.884262 13 O s 341 -0.834324 13 O py
257 -0.828976 10 C px 339 0.811690 13 O s
342 -0.800775 13 O pz 259 0.739677 10 C pz
316 -0.732484 12 O py 310 -0.696831 12 O s
Vector 176 Occ=0.000000D+00 E= 1.037712D+00
MO Center= -4.1D-01, 8.6D-01, -4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.604474 3 O s 43 -2.139844 2 N s
227 -1.889886 9 C s 111 1.842718 5 C s
282 -1.647820 11 N px 314 1.289478 12 O s
310 1.191345 12 O s 46 1.105987 2 N pz
228 -1.041513 9 C px 284 1.039591 11 N pz
Vector 177 Occ=0.000000D+00 E= 1.049861D+00
MO Center= 7.4D-01, 2.7D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.808605 5 C s 227 -14.446925 9 C s
136 13.366688 6 C s 43 -10.444589 2 N s
223 -8.668676 9 C s 107 -8.286618 5 C s
252 8.201621 10 C s 72 7.844281 3 O s
110 -6.688505 5 C pz 39 -6.013942 2 N s
Vector 178 Occ=0.000000D+00 E= 1.065552D+00
MO Center= -1.8D-01, -7.9D-01, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.226598 9 C s 111 -11.043900 5 C s
136 7.762855 6 C s 223 -7.257991 9 C s
14 -6.944877 1 O s 229 6.586043 9 C py
165 -6.333590 7 C s 142 -5.644211 6 C py
172 -5.588223 7 C pz 200 5.310082 8 C py
Vector 179 Occ=0.000000D+00 E= 1.067702D+00
MO Center= 1.0D+00, -2.9D-01, 1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.716514 5 C s 343 4.516765 13 O s
314 -3.936206 12 O s 282 3.376180 11 N px
310 -3.369663 12 O s 286 3.041814 11 N px
339 3.033992 13 O s 227 2.799018 9 C s
284 -2.640624 11 N pz 194 -2.491312 8 C s
Vector 180 Occ=0.000000D+00 E= 1.071959D+00
MO Center= -7.3D-01, -4.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.636459 5 C s 136 -20.471418 6 C s
194 -20.170397 8 C s 252 -19.849342 10 C s
165 17.660005 7 C s 223 16.986811 9 C s
43 -12.870256 2 N s 14 9.326733 1 O s
254 -9.311294 10 C py 167 -9.123000 7 C py
Vector 181 Occ=0.000000D+00 E= 1.078659D+00
MO Center= 9.9D-01, 6.7D-01, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 26.756275 5 C s 227 -18.580453 9 C s
165 10.182540 7 C s 169 -9.163236 7 C s
142 8.521478 6 C py 252 -8.042774 10 C s
172 7.482108 7 C pz 230 -5.667607 9 C pz
136 -5.472960 6 C s 143 5.495202 6 C pz
Vector 182 Occ=0.000000D+00 E= 1.090256D+00
MO Center= -8.1D-01, 6.7D-01, -7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.746066 6 C s 39 -12.511966 2 N s
223 -12.487946 9 C s 14 11.765586 1 O s
194 8.614211 8 C s 109 -8.461801 5 C py
45 7.615776 2 N py 165 -7.613026 7 C s
72 -7.182169 3 O s 43 -6.647792 2 N s
Vector 183 Occ=0.000000D+00 E= 1.097510D+00
MO Center= 1.3D-01, 2.2D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.312467 13 O s 314 -2.992845 12 O s
282 2.395932 11 N px 111 2.216892 5 C s
310 -2.009900 12 O s 136 -1.968999 6 C s
339 1.949427 13 O s 284 -1.751232 11 N pz
223 1.699417 9 C s 311 1.521821 12 O px
Vector 184 Occ=0.000000D+00 E= 1.098166D+00
MO Center= -1.2D-01, 8.5D-02, -1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 30.508147 10 C s 165 -27.276746 7 C s
194 22.230290 8 C s 136 19.929487 6 C s
223 -17.254347 9 C s 107 -13.773253 5 C s
254 12.827262 10 C py 43 -12.201146 2 N s
285 -11.797607 11 N s 110 -11.562994 5 C pz
Vector 185 Occ=0.000000D+00 E= 1.109459D+00
MO Center= 4.2D-01, -2.0D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.535201 10 C s 165 -4.518342 7 C s
136 4.249049 6 C s 194 3.946036 8 C s
223 -3.642276 9 C s 314 3.356298 12 O s
43 -2.648867 2 N s 343 -2.648626 13 O s
107 -2.594569 5 C s 254 2.511127 10 C py
Vector 186 Occ=0.000000D+00 E= 1.118045D+00
MO Center= -1.7D-01, 2.3D-01, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -22.133487 7 C s 136 21.995311 6 C s
252 13.923958 10 C s 169 13.369349 7 C s
107 -12.685159 5 C s 223 -12.116183 9 C s
194 10.779380 8 C s 111 -9.096497 5 C s
110 -7.578961 5 C pz 167 7.173944 7 C py
Vector 187 Occ=0.000000D+00 E= 1.119111D+00
MO Center= -5.7D-02, 4.7D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.649486 5 C s 194 -7.816851 8 C s
136 -7.318109 6 C s 110 7.189229 5 C pz
43 6.095718 2 N s 227 -6.040791 9 C s
169 -5.725220 7 C s 72 -5.681303 3 O s
39 5.622060 2 N s 142 5.604565 6 C py
Vector 188 Occ=0.000000D+00 E= 1.128445D+00
MO Center= 1.2D+00, 4.1D-01, 1.8D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.569318 13 O s 314 8.301585 12 O s
286 -3.925783 11 N px 288 3.066082 11 N pz
228 -2.521190 9 C px 199 2.476985 8 C px
282 -2.293024 11 N px 287 -1.993991 11 N py
201 -1.846213 8 C pz 339 1.632310 13 O s
Vector 189 Occ=0.000000D+00 E= 1.137142D+00
MO Center= -5.8D-01, -4.8D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.348571 1 O s 252 -13.873597 10 C s
72 -13.517223 3 O s 45 10.747194 2 N py
223 9.800431 9 C s 110 6.262616 5 C pz
227 6.103048 9 C s 39 5.645942 2 N s
108 5.280388 5 C px 44 -5.162306 2 N px
Vector 190 Occ=0.000000D+00 E= 1.152220D+00
MO Center= 2.9D-01, 3.9D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.275039 7 C s 227 -27.095881 9 C s
200 -15.714691 8 C py 136 -13.439623 6 C s
43 11.656893 2 N s 199 10.422308 8 C px
109 9.385737 5 C py 230 -8.744247 9 C pz
229 -7.828909 9 C py 170 7.423504 7 C px
Vector 191 Occ=0.000000D+00 E= 1.155309D+00
MO Center= 1.1D+00, -3.0D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.003938 13 O s 314 -10.224553 12 O s
286 7.698869 11 N px 227 -6.440679 9 C s
288 -5.788752 11 N pz 169 5.759044 7 C s
287 3.709781 11 N py 200 -3.454953 8 C py
199 3.437301 8 C px 339 -3.410895 13 O s
Vector 192 Occ=0.000000D+00 E= 1.160217D+00
MO Center= 6.8D-01, -2.3D-01, 5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.153803 11 N s 111 15.697217 5 C s
227 -14.651720 9 C s 314 9.194488 12 O s
200 -8.039273 8 C py 172 7.397145 7 C pz
39 -6.489310 2 N s 194 -5.909052 8 C s
229 -5.681824 9 C py 142 5.573235 6 C py
Vector 193 Occ=0.000000D+00 E= 1.171181D+00
MO Center= -7.7D-01, -8.9D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.484116 7 C s 111 -17.526838 5 C s
107 -8.317184 5 C s 39 7.833682 2 N s
14 5.460880 1 O s 200 -5.471744 8 C py
45 5.413572 2 N py 229 -4.381760 9 C py
110 4.051289 5 C pz 171 -3.945959 7 C py
Vector 194 Occ=0.000000D+00 E= 1.197212D+00
MO Center= 1.5D-01, 3.5D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.121173 5 C s 169 -16.032967 7 C s
285 -15.983195 11 N s 252 -14.517991 10 C s
223 14.060078 9 C s 165 11.559017 7 C s
230 9.483471 9 C pz 228 7.611667 9 C px
142 6.667044 6 C py 226 -6.393816 9 C pz
Vector 195 Occ=0.000000D+00 E= 1.197847D+00
MO Center= -2.9D-01, 4.2D-01, -1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 18.592535 6 C s 252 16.207712 10 C s
43 -14.741837 2 N s 111 14.405792 5 C s
165 -11.002329 7 C s 72 7.819880 3 O s
227 -7.750930 9 C s 223 -7.130089 9 C s
143 5.816635 6 C pz 254 5.661424 10 C py
Vector 196 Occ=0.000000D+00 E= 1.203570D+00
MO Center= 3.2D-01, -3.6D-04, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.256645 13 O s 314 -6.548521 12 O s
286 4.284253 11 N px 43 4.040390 2 N s
288 -3.580251 11 N pz 285 -2.661113 11 N s
339 -2.424849 13 O s 227 2.346823 9 C s
287 2.098478 11 N py 112 1.940375 5 C px
Vector 197 Occ=0.000000D+00 E= 1.209656D+00
MO Center= -2.4D-01, -2.3D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.563526 9 C s 43 17.662493 2 N s
111 -14.875700 5 C s 223 -12.659107 9 C s
285 -10.679854 11 N s 14 -9.201888 1 O s
200 8.301906 8 C py 72 -7.444985 3 O s
252 6.661472 10 C s 142 -6.581130 6 C py
Vector 198 Occ=0.000000D+00 E= 1.222391D+00
MO Center= 2.5D-01, 6.9D-01, 7.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.341193 7 C s 227 -14.335773 9 C s
107 11.296515 5 C s 194 -10.710551 8 C s
200 -9.592719 8 C py 285 8.881299 11 N s
230 -6.944065 9 C pz 72 -6.451896 3 O s
225 6.361405 9 C py 199 6.108304 8 C px
Vector 199 Occ=0.000000D+00 E= 1.231722D+00
MO Center= -8.5D-02, 2.9D-01, -7.8D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.665916 9 C s 223 16.440953 9 C s
169 -11.635837 7 C s 200 10.870031 8 C py
194 -10.206770 8 C s 43 8.380991 2 N s
111 -8.288740 5 C s 172 -7.217926 7 C pz
72 -6.334869 3 O s 199 -6.323123 8 C px
Vector 200 Occ=0.000000D+00 E= 1.244322D+00
MO Center= -2.8D-01, -1.7D-02, -3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -12.124173 6 C s 109 11.059419 5 C py
107 -10.237616 5 C s 72 -9.615667 3 O s
255 -9.313494 10 C pz 165 9.199157 7 C s
252 9.033867 10 C s 253 -8.721452 10 C px
108 -7.257513 5 C px 223 6.899756 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252990D+00
MO Center= 7.8D-02, 2.1D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 14.398232 5 C s 169 -11.947719 7 C s
194 -10.328303 8 C s 227 8.396937 9 C s
223 7.483753 9 C s 165 7.167473 7 C s
136 -6.843746 6 C s 252 -6.091606 10 C s
200 5.827950 8 C py 314 5.700535 12 O s
Vector 202 Occ=0.000000D+00 E= 1.254915D+00
MO Center= 1.0D-02, 9.0D-02, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 16.260321 5 C s 169 -9.857805 7 C s
194 -9.168125 8 C s 227 7.153357 9 C s
252 -6.796861 10 C s 72 6.697303 3 O s
314 -5.913655 12 O s 343 5.763649 13 O s
138 5.730697 6 C py 200 5.086942 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289910D+00
MO Center= 1.8D-01, -9.1D-02, 3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.278861 5 C s 136 -10.733435 6 C s
43 -10.084042 2 N s 14 9.125873 1 O s
252 8.251394 10 C s 339 7.467641 13 O s
10 -6.602318 1 O s 223 -6.414910 9 C s
111 6.199349 5 C s 310 -6.227866 12 O s
Vector 204 Occ=0.000000D+00 E= 1.293567D+00
MO Center= -1.1D-01, -6.8D-02, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -13.715211 5 C s 136 13.443020 6 C s
43 13.143287 2 N s 252 -11.766997 10 C s
14 -11.264073 1 O s 111 -10.364762 5 C s
10 8.194799 1 O s 165 -8.033340 7 C s
223 7.985782 9 C s 41 6.215291 2 N py
Vector 205 Occ=0.000000D+00 E= 1.305925D+00
MO Center= 5.2D-03, 1.5D-01, 5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.671788 7 C s 252 -11.010855 10 C s
111 10.781248 5 C s 139 -9.582094 6 C pz
107 9.160794 5 C s 108 8.594106 5 C px
168 -7.824573 7 C pz 368 -7.670482 14 O s
110 7.478881 5 C pz 196 7.337063 8 C py
Vector 206 Occ=0.000000D+00 E= 1.314082D+00
MO Center= -5.1D-01, 3.5D-01, -5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.218621 13 O s 314 -1.765171 12 O s
286 1.676300 11 N px 43 -1.451048 2 N s
180 1.322221 7 C dxy 183 -1.058580 7 C dyz
114 -1.044769 5 C pz 108 -0.985638 5 C px
310 0.918916 12 O s 72 0.892658 3 O s
Vector 207 Occ=0.000000D+00 E= 1.319853D+00
MO Center= -1.4D-01, 2.4D-01, -5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.794489 11 N s 111 -8.557701 5 C s
43 7.806440 2 N s 368 6.432425 14 O s
165 -5.831474 7 C s 197 -4.916828 8 C pz
169 4.700729 7 C s 136 4.411739 6 C s
314 -4.401625 12 O s 72 -4.317779 3 O s
Vector 208 Occ=0.000000D+00 E= 1.324511D+00
MO Center= -3.5D-01, 1.5D-01, -3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.372593 5 C s 252 -17.334795 10 C s
136 -13.823283 6 C s 223 11.342836 9 C s
227 10.011307 9 C s 226 -9.471876 9 C pz
194 8.955495 8 C s 255 -8.245649 10 C pz
254 -7.766304 10 C py 230 6.493080 9 C pz
Vector 209 Occ=0.000000D+00 E= 1.340973D+00
MO Center= -9.5D-01, 3.0D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.842160 11 N s 136 10.223556 6 C s
252 -9.385615 10 C s 165 -9.095033 7 C s
109 7.790836 5 C py 43 -7.283177 2 N s
139 7.236269 6 C pz 168 6.773128 7 C pz
255 -6.667301 10 C pz 138 6.024083 6 C py
Vector 210 Occ=0.000000D+00 E= 1.351084D+00
MO Center= -5.2D-01, 2.3D-01, -5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 21.104881 9 C s 194 -9.018681 8 C s
252 -8.798150 10 C s 39 -7.707154 2 N s
109 -6.321029 5 C py 169 -6.148307 7 C s
196 4.712311 8 C py 225 4.505092 9 C py
219 -4.332232 9 C s 138 -3.880241 6 C py
Vector 211 Occ=0.000000D+00 E= 1.374103D+00
MO Center= -9.5D-01, 1.3D+00, -5.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 18.904890 8 C s 252 18.727610 10 C s
223 -16.614706 9 C s 107 -14.425527 5 C s
227 12.322070 9 C s 165 -11.910175 7 C s
111 -11.258967 5 C s 197 -7.122298 8 C pz
285 -6.779491 11 N s 142 -6.530062 6 C py
Vector 212 Occ=0.000000D+00 E= 1.379664D+00
MO Center= 7.2D-02, 2.0D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.597931 10 C s 111 9.479104 5 C s
165 9.385450 7 C s 107 -8.837027 5 C s
109 8.538493 5 C py 169 -7.825445 7 C s
225 -7.126899 9 C py 196 -7.054166 8 C py
138 6.910859 6 C py 195 6.923129 8 C px
Vector 213 Occ=0.000000D+00 E= 1.396573D+00
MO Center= 1.9D-01, -1.4D-01, -8.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.891605 8 C s 196 -7.990029 8 C py
225 -7.152630 9 C py 136 7.105818 6 C s
252 -6.961590 10 C s 223 -6.235836 9 C s
111 -4.862604 5 C s 165 -4.759312 7 C s
169 4.663121 7 C s 368 4.507218 14 O s
Vector 214 Occ=0.000000D+00 E= 1.400043D+00
MO Center= 2.4D-02, -2.0D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.180823 8 C py 223 -6.828288 9 C s
194 6.757743 8 C s 225 -6.766947 9 C py
111 -3.682048 5 C s 169 3.616421 7 C s
168 3.435776 7 C pz 252 -3.449892 10 C s
197 -3.026212 8 C pz 136 3.005337 6 C s
Vector 215 Occ=0.000000D+00 E= 1.414201D+00
MO Center= -1.8D-01, -1.6D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.329109 6 C s 165 -1.274061 7 C s
154 1.225985 6 C dyz 122 -1.099485 5 C dxy
197 -1.063633 8 C pz 137 1.053653 6 C px
151 -1.035064 6 C dxy 111 -0.978940 5 C s
314 0.966125 12 O s 224 -0.905733 9 C px
Vector 216 Occ=0.000000D+00 E= 1.431287D+00
MO Center= 1.9D-01, 7.9D-01, 6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.893846 7 C s 136 -13.058694 6 C s
194 -9.769491 8 C s 285 8.745820 11 N s
168 -7.071295 7 C pz 196 6.509939 8 C py
139 -6.346967 6 C pz 111 -6.199902 5 C s
227 6.049168 9 C s 138 -6.004372 6 C py
Vector 217 Occ=0.000000D+00 E= 1.447437D+00
MO Center= 4.9D-02, 5.0D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 26.085685 6 C s 223 -26.024811 9 C s
252 24.037676 10 C s 165 -22.690583 7 C s
194 21.682696 8 C s 107 -19.828742 5 C s
169 -9.716321 7 C s 167 8.435867 7 C py
109 -7.891474 5 C py 39 -7.741332 2 N s
Vector 218 Occ=0.000000D+00 E= 1.464004D+00
MO Center= 1.0D+00, -2.5D-01, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.372246 6 C s 194 6.270216 8 C s
223 -6.054897 9 C s 252 5.406653 10 C s
165 -5.047619 7 C s 111 4.514164 5 C s
169 -3.185119 7 C s 39 -2.623156 2 N s
285 -2.381971 11 N s 107 -2.183000 5 C s
Vector 219 Occ=0.000000D+00 E= 1.474042D+00
MO Center= -5.2D-01, 7.5D-01, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.937453 5 C s 107 9.558356 5 C s
169 -8.691275 7 C s 165 6.684517 7 C s
171 6.563882 7 C py 138 5.726001 6 C py
196 -5.560056 8 C py 109 4.878179 5 C py
113 4.744256 5 C py 168 4.393048 7 C pz
Vector 220 Occ=0.000000D+00 E= 1.512329D+00
MO Center= 4.0D-01, -4.0D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.414030 7 C s 165 -5.891993 7 C s
227 -5.065997 9 C s 136 4.456714 6 C s
194 4.248573 8 C s 111 -3.624973 5 C s
223 -3.401718 9 C s 229 -3.322669 9 C py
107 -3.087815 5 C s 258 3.089742 10 C py
Vector 221 Occ=0.000000D+00 E= 1.516806D+00
MO Center= -3.4D-01, 9.0D-02, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.131254 7 C s 165 -13.626532 7 C s
194 11.493432 8 C s 227 -11.392683 9 C s
136 10.578924 6 C s 223 -9.558066 9 C s
258 6.514191 10 C py 225 -6.472835 9 C py
281 -6.376970 11 N s 229 -6.338504 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534999D+00
MO Center= -5.3D-01, 4.0D-02, -6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.206387 5 C s 165 -13.339431 7 C s
136 11.105791 6 C s 194 10.741541 8 C s
252 9.948166 10 C s 169 -9.625182 7 C s
142 7.544118 6 C py 227 -7.568768 9 C s
223 -6.761973 9 C s 197 -5.427923 8 C pz
Vector 223 Occ=0.000000D+00 E= 1.563498D+00
MO Center= -4.1D-01, 2.8D-01, -3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.259502 5 C s 107 6.865497 5 C s
281 -6.629048 11 N s 194 6.287941 8 C s
227 -5.741187 9 C s 368 5.597710 14 O s
43 -5.558260 2 N s 197 -5.464743 8 C pz
226 5.418836 9 C pz 223 -5.171864 9 C s
Vector 224 Occ=0.000000D+00 E= 1.566212D+00
MO Center= -3.2D-01, -7.5D-02, -4.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.349929 5 C s 107 4.422111 5 C s
281 -3.424368 11 N s 227 -3.396961 9 C s
43 -3.161705 2 N s 194 3.020390 8 C s
197 -2.960772 8 C pz 226 2.974568 9 C pz
368 2.777904 14 O s 169 -2.505742 7 C s
Vector 225 Occ=0.000000D+00 E= 1.599560D+00
MO Center= -6.4D-01, 3.4D-01, -6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.973259 9 C s 107 8.161450 5 C s
111 6.514103 5 C s 136 -5.294936 6 C s
194 -4.673031 8 C s 39 -4.212954 2 N s
165 4.196353 7 C s 42 -4.119567 2 N pz
169 -3.665299 7 C s 43 -3.519544 2 N s
Vector 226 Occ=0.000000D+00 E= 1.617389D+00
MO Center= -2.0D+00, -1.1D-01, -2.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.909752 3 O dxy 87 -0.800014 3 O dzz
84 0.662817 3 O dxz 95 0.565688 4 H px
40 -0.554231 2 N px 25 0.520911 1 O dxy
42 0.521632 2 N pz 82 0.502658 3 O dxx
44 0.456370 2 N px 97 -0.421309 4 H pz
Vector 227 Occ=0.000000D+00 E= 1.642546D+00
MO Center= 3.5D-01, 2.3D-01, 6.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.896696 9 C s 227 -10.967119 9 C s
252 -8.643248 10 C s 111 6.900441 5 C s
200 -6.486727 8 C py 136 -5.638347 6 C s
172 5.409776 7 C pz 169 4.949812 7 C s
285 -4.943733 11 N s 110 4.791815 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.645709D+00
MO Center= 4.9D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.271533 7 C s 223 13.751028 9 C s
252 -10.643322 10 C s 136 -9.311936 6 C s
281 9.013396 11 N s 197 8.208307 8 C pz
194 -8.052059 8 C s 169 -7.190725 7 C s
368 -7.018682 14 O s 224 -6.269904 9 C px
Vector 229 Occ=0.000000D+00 E= 1.669599D+00
MO Center= -1.7D-01, -6.0D-03, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.464399 11 N s 111 9.133688 5 C s
165 8.430602 7 C s 194 -8.108213 8 C s
224 -7.148300 9 C px 226 -7.030380 9 C pz
197 6.874193 8 C pz 41 -6.220441 2 N py
108 -6.001300 5 C px 110 -5.239431 5 C pz
Vector 230 Occ=0.000000D+00 E= 1.704162D+00
MO Center= 1.7D+00, -8.1D-01, 1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.501737 13 O s 310 -3.328697 12 O s
282 3.106224 11 N px 284 -3.051902 11 N pz
283 2.160373 11 N py 224 -1.828749 9 C px
165 1.618711 7 C s 252 -1.588937 10 C s
195 1.389820 8 C px 226 -1.321131 9 C pz
Vector 231 Occ=0.000000D+00 E= 1.718808D+00
MO Center= -1.0D+00, -6.2D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.195716 10 C s 223 -7.519353 9 C s
109 7.212425 5 C py 111 -7.039753 5 C s
136 -5.963681 6 C s 281 -5.554952 11 N s
43 4.476775 2 N s 41 -4.397865 2 N py
169 4.001875 7 C s 10 -3.575861 1 O s
Vector 232 Occ=0.000000D+00 E= 1.736569D+00
MO Center= 5.1D-01, -3.5D-01, 5.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.414463 2 N s 281 -6.182890 11 N s
226 5.674770 9 C pz 223 -5.568554 9 C s
108 5.010416 5 C px 110 4.924056 5 C pz
41 4.446753 2 N py 196 4.350450 8 C py
255 4.302475 10 C pz 225 4.075471 9 C py
Vector 233 Occ=0.000000D+00 E= 1.754759D+00
MO Center= 9.7D-01, 7.5D-03, 9.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.228974 8 C s 225 -5.540962 9 C py
223 -5.453804 9 C s 196 -4.002817 8 C py
165 -3.686484 7 C s 255 -3.655987 10 C pz
253 -3.168245 10 C px 226 -3.092251 9 C pz
107 -2.521325 5 C s 227 -2.512937 9 C s
Vector 234 Occ=0.000000D+00 E= 1.762438D+00
MO Center= 5.7D-01, 2.1D-01, 1.2D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.944914 8 C s 223 -4.930283 9 C s
225 -4.354987 9 C py 165 -3.628894 7 C s
196 -3.333406 8 C py 255 -2.655356 10 C pz
226 -2.595060 9 C pz 281 -2.438565 11 N s
136 2.278258 6 C s 253 -2.207787 10 C px
Vector 235 Occ=0.000000D+00 E= 1.797168D+00
MO Center= -4.5D-01, 1.7D-01, -4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.353238 2 N s 252 12.943656 10 C s
223 -12.039477 9 C s 281 -11.038478 11 N s
224 8.822230 9 C px 109 8.405678 5 C py
226 8.189597 9 C pz 107 -8.017606 5 C s
194 7.671724 8 C s 197 -6.857960 8 C pz
Vector 236 Occ=0.000000D+00 E= 1.800714D+00
MO Center= 7.5D-01, -4.8D-01, 7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -8.665221 11 N s 39 8.038923 2 N s
252 6.229042 10 C s 107 -5.787465 5 C s
194 3.958926 8 C s 197 -3.833848 8 C pz
165 -3.296020 7 C s 314 3.183446 12 O s
343 3.042034 13 O s 226 2.977059 9 C pz
Vector 237 Occ=0.000000D+00 E= 1.841846D+00
MO Center= 1.9D-02, -2.4D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.879351 10 C s 39 13.664577 2 N s
225 -9.907151 9 C py 255 -8.574105 10 C pz
226 -8.139526 9 C pz 223 7.462752 9 C s
110 7.068089 5 C pz 109 6.372066 5 C py
253 -4.945381 10 C px 42 4.738782 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.848687D+00
MO Center= -1.7D-02, 2.6D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.721791 2 N s 285 6.030232 11 N s
165 5.355369 7 C s 136 -5.097143 6 C s
227 -4.159433 9 C s 252 -4.030713 10 C s
110 4.007222 5 C pz 139 -3.048926 6 C pz
197 2.914954 8 C pz 368 -2.654497 14 O s
Vector 239 Occ=0.000000D+00 E= 1.891903D+00
MO Center= 3.7D-02, 6.1D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.602187 10 C s 136 -8.290783 6 C s
107 8.085746 5 C s 165 7.384880 7 C s
223 6.948488 9 C s 39 -5.526411 2 N s
197 3.772832 8 C pz 194 -3.515439 8 C s
368 -3.316813 14 O s 254 -3.238505 10 C py
Vector 240 Occ=0.000000D+00 E= 1.916522D+00
MO Center= -8.6D-01, -8.3D-02, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.816926 2 N s 111 7.913303 5 C s
107 -7.116739 5 C s 252 5.561318 10 C s
169 -4.355751 7 C s 136 3.992720 6 C s
226 3.789019 9 C pz 35 -3.765945 2 N s
122 3.722767 5 C dxy 138 -3.440126 6 C py
Vector 241 Occ=0.000000D+00 E= 1.917334D+00
MO Center= -1.3D+00, -2.0D-01, -1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.887970 2 N s 122 1.876265 5 C dxy
107 -1.749597 5 C s 111 1.756378 5 C s
252 1.718069 10 C s 58 -1.436555 2 N dzz
151 1.139698 6 C dxy 136 0.977010 6 C s
226 0.945411 9 C pz 169 -0.933816 7 C s
Vector 242 Occ=0.000000D+00 E= 1.954883D+00
MO Center= 7.3D-01, 3.9D-01, 1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.887205 11 N dxx 299 0.825935 11 N dyz
213 -0.804301 8 C dzz 252 -0.797898 10 C s
326 0.723669 12 O dxz 383 0.690660 14 O dxy
355 -0.671215 13 O dxz 208 0.661163 8 C dxx
387 -0.661931 14 O dzz 369 -0.631807 14 O px
Vector 243 Occ=0.000000D+00 E= 1.992156D+00
MO Center= 3.7D-01, 6.7D-01, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.613374 10 C s 165 8.497788 7 C s
136 -7.780774 6 C s 107 7.134675 5 C s
223 6.194710 9 C s 281 -6.157328 11 N s
190 -4.249394 8 C s 197 4.251565 8 C pz
211 -4.265514 8 C dyy 219 4.205191 9 C s
Vector 244 Occ=0.000000D+00 E= 2.062613D+00
MO Center= -6.5D-01, -2.9D-01, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.778996 2 N s 252 -6.719435 10 C s
111 5.926308 5 C s 68 -4.748359 3 O s
110 3.886371 5 C pz 43 -3.481703 2 N s
41 3.414039 2 N py 281 -3.311435 11 N s
108 3.147417 5 C px 35 -2.986104 2 N s
Vector 245 Occ=0.000000D+00 E= 2.081777D+00
MO Center= -1.2D+00, -8.8D-01, -2.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.492086 2 N dxy 25 1.348065 1 O dxy
57 -1.130919 2 N dyz 125 1.054653 5 C dyz
121 0.922724 5 C dxx 269 -0.869095 10 C dyy
169 -0.810059 7 C s 28 -0.794047 1 O dyz
11 0.747954 1 O px 409 0.713571 17 H s
Vector 246 Occ=0.000000D+00 E= 2.085525D+00
MO Center= 7.4D-02, -2.0D-02, 8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 -4.965311 17 H s 269 4.927763 10 C dyy
169 4.350180 7 C s 248 3.191598 10 C s
126 -3.157847 5 C dzz 399 -3.116111 16 H s
182 2.997819 7 C dyy 111 -2.623109 5 C s
123 -2.395705 5 C dxz 125 -2.388364 5 C dyz
Vector 247 Occ=0.000000D+00 E= 2.117536D+00
MO Center= -5.1D-01, 3.6D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.283500 15 H s 223 6.546956 9 C s
132 -6.340512 6 C s 152 -5.336774 6 C dxz
182 5.344945 7 C dyy 281 5.157752 11 N s
399 -5.136686 16 H s 151 4.924182 6 C dxy
150 -4.788372 6 C dxx 126 4.472845 5 C dzz
Vector 248 Occ=0.000000D+00 E= 2.151881D+00
MO Center= 1.1D+00, -3.5D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.531133 11 N dyz 237 1.195242 9 C dxx
295 1.181493 11 N dxx 325 -1.183643 12 O dxy
296 -1.165557 11 N dxy 209 -1.087934 8 C dxy
339 -1.079802 13 O s 310 1.038227 12 O s
241 1.020689 9 C dyz 210 -0.877992 8 C dxz
Vector 249 Occ=0.000000D+00 E= 2.177471D+00
MO Center= 1.5D+00, -6.9D-01, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.321386 11 N dxy 326 1.225160 12 O dxz
297 1.138981 11 N dxz 300 -1.063447 11 N dzz
325 0.943894 12 O dxy 209 -0.927544 8 C dxy
295 0.869126 11 N dxx 241 0.853905 9 C dyz
238 -0.799548 9 C dxy 356 0.782044 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.196076D+00
MO Center= 7.2D-01, -4.1D-01, 7.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.824110 10 C s 281 4.943085 11 N s
269 -4.483501 10 C dyy 409 4.355681 17 H s
39 -3.934422 2 N s 248 -3.528289 10 C s
68 3.490400 3 O s 125 3.476911 5 C dyz
223 -3.458175 9 C s 239 3.007848 9 C dxz
Vector 251 Occ=0.000000D+00 E= 2.203818D+00
MO Center= 4.8D-02, -2.1D-01, -4.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.824662 2 N s 111 6.957869 5 C s
281 6.907583 11 N s 252 -4.199580 10 C s
223 3.930780 9 C s 409 -3.632531 17 H s
110 3.605006 5 C pz 43 -3.504678 2 N s
268 -3.091457 10 C dxz 285 3.003218 11 N s
Vector 252 Occ=0.000000D+00 E= 2.236258D+00
MO Center= -9.5D-01, 3.6D-02, -1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.569056 3 O s 39 7.187748 2 N s
89 6.489364 4 H s 285 4.135612 11 N s
111 3.869242 5 C s 194 3.815568 8 C s
227 -3.625854 9 C s 107 -3.108853 5 C s
70 3.074744 3 O py 225 -2.975995 9 C py
Vector 253 Occ=0.000000D+00 E= 2.344868D+00
MO Center= -1.0D+00, 2.7D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.682846 3 O s 111 8.426243 5 C s
252 7.739428 10 C s 389 6.884615 15 H s
165 -6.778759 7 C s 399 -6.733957 16 H s
182 6.566012 7 C dyy 72 -5.844784 3 O s
169 -4.972677 7 C s 152 -4.610727 6 C dxz
Vector 254 Occ=0.000000D+00 E= 2.407798D+00
MO Center= -5.2D-01, -2.8D-01, -7.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.892966 5 C s 227 -7.470139 9 C s
136 -7.329936 6 C s 39 6.071240 2 N s
109 5.695586 5 C py 165 5.661329 7 C s
10 -5.114808 1 O s 41 -4.690887 2 N py
154 -4.704530 6 C dyz 399 4.457719 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427558D+00
MO Center= -5.0D-01, -1.1D+00, -8.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.900526 1 O s 111 7.239329 5 C s
41 5.379919 2 N py 339 4.262050 13 O s
169 -4.155872 7 C s 12 4.124362 1 O py
252 -3.734816 10 C s 39 -3.668813 2 N s
43 3.666454 2 N s 72 -3.568683 3 O s
Vector 256 Occ=0.000000D+00 E= 2.433281D+00
MO Center= 1.4D+00, -6.9D-01, 9.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.493616 12 O s 282 -4.699937 11 N px
339 -4.344651 13 O s 311 -3.549725 12 O px
111 3.496252 5 C s 10 3.390331 1 O s
314 2.508223 12 O s 227 -2.137516 9 C s
284 2.136218 11 N pz 41 2.047390 2 N py
Vector 257 Occ=0.000000D+00 E= 2.502586D+00
MO Center= -4.5D-01, -6.5D-02, -6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.260157 9 C s 136 -4.689608 6 C s
165 3.996761 7 C s 154 -3.535332 6 C dyz
125 -3.506808 5 C dyz 212 3.216722 8 C dyz
248 -2.988897 10 C s 194 -2.629378 8 C s
122 -2.473526 5 C dxy 43 -2.422573 2 N s
Vector 258 Occ=0.000000D+00 E= 2.514273D+00
MO Center= 5.9D-01, 7.5D-01, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.309416 14 O s 169 -5.602297 7 C s
107 5.052998 5 C s 136 -4.519427 6 C s
227 4.200373 9 C s 194 -3.934893 8 C s
389 -3.901823 15 H s 154 -3.497693 6 C dyz
399 3.338663 16 H s 165 3.295682 7 C s
Vector 259 Occ=0.000000D+00 E= 2.530236D+00
MO Center= 6.3D-01, -3.4D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.042266 11 N s 223 -6.994508 9 C s
169 6.885512 7 C s 165 -6.281412 7 C s
368 6.267329 14 O s 136 5.850638 6 C s
339 5.650249 13 O s 310 5.595853 12 O s
281 -5.490060 11 N s 111 -5.361362 5 C s
Vector 260 Occ=0.000000D+00 E= 2.535883D+00
MO Center= 1.9D-01, 3.3D-01, 4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.596199 12 O s 339 -3.535748 13 O s
282 -2.972505 11 N px 284 2.109238 11 N pz
311 -1.861814 12 O px 169 -1.708507 7 C s
165 1.576767 7 C s 342 1.421725 13 O pz
197 1.323003 8 C pz 368 -1.280320 14 O s
Vector 261 Occ=0.000000D+00 E= 2.540291D+00
MO Center= -1.4D-01, 8.1D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.652013 14 O s 169 5.119069 7 C s
165 -5.017870 7 C s 197 -4.464375 8 C pz
72 -3.917053 3 O s 281 -3.478746 11 N s
68 3.396320 3 O s 210 -3.152600 8 C dxz
43 2.989170 2 N s 227 -2.915269 9 C s
Vector 262 Occ=0.000000D+00 E= 2.579409D+00
MO Center= 7.6D-01, -4.2D-01, 7.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.276680 11 N s 223 6.380614 9 C s
368 -5.656789 14 O s 190 3.472204 8 C s
230 -3.349327 9 C pz 111 -3.284892 5 C s
194 -3.222280 8 C s 197 3.173306 8 C pz
228 -3.113884 9 C px 314 -2.868001 12 O s
Vector 263 Occ=0.000000D+00 E= 2.595459D+00
MO Center= 1.1D-01, -7.1D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.869983 5 C s 252 7.670873 10 C s
223 -7.229813 9 C s 169 -5.286208 7 C s
269 -5.157817 10 C dyy 409 5.024376 17 H s
285 -4.349236 11 N s 39 -4.068617 2 N s
123 3.998490 5 C dxz 68 3.911772 3 O s
Vector 264 Occ=0.000000D+00 E= 2.657097D+00
MO Center= -1.7D+00, 1.4D-01, -2.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.513916 3 O s 43 7.021040 2 N s
136 -6.930921 6 C s 227 6.134785 9 C s
39 6.038405 2 N s 165 5.770361 7 C s
399 5.011674 16 H s 223 4.838806 9 C s
182 -4.318765 7 C dyy 111 -4.233304 5 C s
Vector 265 Occ=0.000000D+00 E= 2.700488D+00
MO Center= -6.9D-01, 1.3D+00, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.829856 7 C px 104 -0.705010 5 C px
164 -0.626881 7 C pz 158 -0.618652 7 C px
133 0.588099 6 C px 106 0.534783 5 C pz
100 0.491052 5 C px 160 0.464157 7 C pz
135 -0.451089 6 C pz 129 -0.444523 6 C px
Vector 266 Occ=0.000000D+00 E= 2.733143D+00
MO Center= -6.5D-01, 6.4D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.897022 6 C px 314 0.841855 12 O s
310 0.783474 12 O s 249 -0.721161 10 C px
135 -0.678401 6 C pz 339 -0.643812 13 O s
129 -0.631815 6 C px 282 -0.609325 11 N px
104 0.567992 5 C px 251 0.547384 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.776725D+00
MO Center= 7.9D-02, 3.2D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.928421 8 C px 193 -0.698918 8 C pz
343 0.698795 13 O s 104 -0.673423 5 C px
187 -0.621845 8 C px 220 0.619823 9 C px
249 -0.601434 10 C px 112 0.590548 5 C px
106 0.500566 5 C pz 257 -0.499560 10 C px
Vector 268 Occ=0.000000D+00 E= 2.828183D+00
MO Center= 3.7D-01, 4.3D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.664026 12 O s 343 -1.343377 13 O s
286 -1.304773 11 N px 288 1.073153 11 N pz
39 -0.912513 2 N s 220 -0.887633 9 C px
191 0.764636 8 C px 225 0.724444 9 C py
136 0.674750 6 C s 287 -0.677828 11 N py
Vector 269 Occ=0.000000D+00 E= 2.840205D+00
MO Center= -8.0D-01, 9.1D-01, -5.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.323822 2 N s 227 -5.801442 9 C s
389 -4.734325 15 H s 223 -3.765185 9 C s
110 3.577193 5 C pz 111 3.505023 5 C s
136 -3.245927 6 C s 194 3.144563 8 C s
196 -2.895778 8 C py 197 -2.834173 8 C pz
Vector 270 Occ=0.000000D+00 E= 2.910579D+00
MO Center= -6.3D-02, 1.3D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.953759 10 C s 227 6.569800 9 C s
254 6.026603 10 C py 223 -5.521681 9 C s
409 4.775062 17 H s 165 4.674987 7 C s
14 -4.631296 1 O s 111 -3.938053 5 C s
39 -3.744329 2 N s 200 3.559296 8 C py
Vector 271 Occ=0.000000D+00 E= 2.919525D+00
MO Center= -5.7D-01, 1.2D+00, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.709896 7 C s 227 -5.068066 9 C s
39 -4.877425 2 N s 252 4.810219 10 C s
72 -3.850701 3 O s 111 -3.377647 5 C s
110 -3.340817 5 C pz 399 3.278005 16 H s
200 -3.077557 8 C py 45 2.999732 2 N py
Vector 272 Occ=0.000000D+00 E= 2.979987D+00
MO Center= -2.3D-01, 5.8D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.884074 12 O s 339 -0.840656 13 O s
111 -0.632380 5 C s 282 -0.600477 11 N px
220 0.555965 9 C px 133 -0.520286 6 C px
284 0.519018 11 N pz 162 0.509151 7 C px
104 0.491511 5 C px 112 0.493011 5 C px
Vector 273 Occ=0.000000D+00 E= 2.982177D+00
MO Center= -3.8D-01, 7.9D-01, -7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.503587 12 O s 282 -0.873625 11 N px
343 -0.874069 13 O s 286 -0.651819 11 N px
111 0.642043 5 C s 288 0.614645 11 N pz
311 -0.568873 12 O px 285 -0.556804 11 N s
227 -0.540427 9 C s 339 -0.517013 13 O s
Vector 274 Occ=0.000000D+00 E= 3.061677D+00
MO Center= -2.9D-01, 6.2D-01, -3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.969719 2 N s 72 -5.127739 3 O s
68 4.824725 3 O s 169 4.100735 7 C s
111 -3.682246 5 C s 165 -3.250676 7 C s
310 -2.337125 12 O s 339 -2.285142 13 O s
285 -1.973217 11 N s 314 1.886526 12 O s
Vector 275 Occ=0.000000D+00 E= 3.071654D+00
MO Center= -1.6D-01, 7.9D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.086796 13 O s 314 -1.569372 12 O s
286 1.185804 11 N px 339 -1.149019 13 O s
111 0.990091 5 C s 310 0.926599 12 O s
288 -0.798151 11 N pz 220 0.703139 9 C px
224 -0.593096 9 C px 222 -0.579419 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.110856D+00
MO Center= -5.2D-01, 4.0D-01, -4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.015854 2 N s 72 -5.049334 3 O s
111 -4.619455 5 C s 68 4.414235 3 O s
14 -4.048747 1 O s 368 3.659092 14 O s
107 3.343984 5 C s 10 2.953575 1 O s
194 2.961611 8 C s 285 -2.838286 11 N s
Vector 277 Occ=0.000000D+00 E= 3.135189D+00
MO Center= -9.2D-01, -1.1D+00, -1.7D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.222895 1 O s 10 -11.122282 1 O s
227 -9.473013 9 C s 72 -7.927229 3 O s
45 7.807602 2 N py 43 -7.175680 2 N s
68 6.348026 3 O s 169 6.170332 7 C s
200 -4.412571 8 C py 252 3.785875 10 C s
Vector 278 Occ=0.000000D+00 E= 3.141981D+00
MO Center= 5.9D-01, -7.1D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.561637 5 C s 227 -10.882487 9 C s
339 -7.272113 13 O s 72 7.114704 3 O s
343 6.744132 13 O s 285 -6.551727 11 N s
68 -6.084847 3 O s 310 -5.425537 12 O s
172 4.644105 7 C pz 314 4.310654 12 O s
Vector 279 Occ=0.000000D+00 E= 3.146584D+00
MO Center= 2.0D+00, -9.6D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.276663 12 O s 343 -10.727443 13 O s
310 -9.519634 12 O s 339 7.700926 13 O s
286 -6.299809 11 N px 288 4.395680 11 N pz
287 -2.852010 11 N py 324 2.400511 12 O dxx
327 2.371225 12 O dyy 329 2.361886 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176689D+00
MO Center= 5.1D-01, 1.3D+00, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -14.775436 14 O s 165 13.483301 7 C s
252 -13.155249 10 C s 223 11.928928 9 C s
136 -9.201145 6 C s 197 7.002510 8 C pz
107 6.727205 5 C s 194 -6.402369 8 C s
254 -5.022064 10 C py 226 -4.688055 9 C pz
Vector 281 Occ=0.000000D+00 E= 3.200318D+00
MO Center= -2.4D-01, 6.0D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.901761 9 C s 43 5.692563 2 N s
136 -4.926763 6 C s 72 -3.765801 3 O s
111 -3.191252 5 C s 254 -2.958266 10 C py
169 2.923847 7 C s 252 -2.590499 10 C s
110 2.435473 5 C pz 39 2.100941 2 N s
Vector 282 Occ=0.000000D+00 E= 3.205663D+00
MO Center= -1.5D-01, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 1.972560 13 O s 310 -1.757398 12 O s
343 -1.126484 13 O s 314 0.910607 12 O s
282 0.769739 11 N px 261 -0.757962 10 C dxy
252 0.724532 10 C s 223 -0.668953 9 C s
267 0.585933 10 C dxy 226 0.542472 9 C pz
Vector 283 Occ=0.000000D+00 E= 3.225915D+00
MO Center= -3.5D-01, 2.2D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.551660 1 O s 169 -5.260898 7 C s
227 3.858177 9 C s 10 -3.718713 1 O s
43 -3.556932 2 N s 45 3.564951 2 N py
111 3.553472 5 C s 230 3.046176 9 C pz
200 2.941091 8 C py 39 -2.714121 2 N s
Vector 284 Occ=0.000000D+00 E= 3.231208D+00
MO Center= -1.6D-01, 6.4D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.786178 13 O s 310 -2.164929 12 O s
343 -1.981673 13 O s 368 1.956791 14 O s
285 1.814532 11 N s 223 -1.716411 9 C s
194 1.668386 8 C s 252 -1.643175 10 C s
110 1.436689 5 C pz 39 1.340486 2 N s
Vector 285 Occ=0.000000D+00 E= 3.235863D+00
MO Center= -1.9D-02, 7.5D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.121901 14 O s 285 6.055830 11 N s
223 -5.621879 9 C s 43 5.558278 2 N s
194 5.004268 8 C s 252 -4.723751 10 C s
111 -3.984718 5 C s 39 3.798056 2 N s
169 3.810877 7 C s 197 -3.259144 8 C pz
Vector 286 Occ=0.000000D+00 E= 3.253051D+00
MO Center= -7.2D-01, 4.1D-01, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.668705 5 C s 169 -9.604750 7 C s
43 -8.109712 2 N s 227 -7.414230 9 C s
142 6.031143 6 C py 72 5.374326 3 O s
68 -5.208407 3 O s 194 4.775378 8 C s
172 4.094814 7 C pz 143 4.025812 6 C pz
Vector 287 Occ=0.000000D+00 E= 3.276457D+00
MO Center= -4.2D-01, 7.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.847498 14 O s 165 -3.869882 7 C s
223 -3.868368 9 C s 136 3.795332 6 C s
39 3.372531 2 N s 197 -3.044788 8 C pz
252 2.961627 10 C s 167 2.732277 7 C py
43 -2.681008 2 N s 171 2.403594 7 C py
Vector 288 Occ=0.000000D+00 E= 3.278972D+00
MO Center= -3.3D-01, 1.0D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 1.082502 13 O s 310 -0.932928 12 O s
116 0.656962 5 C dxy 282 0.655130 11 N px
111 0.578064 5 C s 207 -0.572631 8 C dzz
39 0.549060 2 N s 122 -0.545558 5 C dxy
202 0.534457 8 C dxx 165 -0.523434 7 C s
Vector 289 Occ=0.000000D+00 E= 3.337389D+00
MO Center= -7.6D-02, 6.3D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.252701 6 C s 227 9.234982 9 C s
169 -8.384142 7 C s 252 -6.294462 10 C s
109 -4.986696 5 C py 167 4.559239 7 C py
200 4.562044 8 C py 138 -4.272662 6 C py
229 4.137683 9 C py 108 3.545682 5 C px
Vector 290 Occ=0.000000D+00 E= 3.356480D+00
MO Center= -9.5D-02, 1.5D-01, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 14.024078 5 C s 194 -9.782897 8 C s
252 -9.628503 10 C s 136 -8.157145 6 C s
165 6.885994 7 C s 223 6.860789 9 C s
254 -5.837878 10 C py 285 4.379534 11 N s
167 -4.169110 7 C py 197 4.156691 8 C pz
Vector 291 Occ=0.000000D+00 E= 3.358179D+00
MO Center= -1.2D-01, 7.8D-01, 2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 -0.852982 9 C px 203 0.783383 8 C dxy
209 -0.664087 8 C dxy 116 -0.566932 5 C dxy
119 0.553207 5 C dyz 195 0.538611 8 C px
136 -0.530272 6 C s 212 0.520345 8 C dyz
227 -0.518899 9 C s 107 0.510754 5 C s
Vector 292 Occ=0.000000D+00 E= 3.398138D+00
MO Center= -4.4D-01, 7.5D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.958462 5 C s 111 5.908101 5 C s
227 -5.711395 9 C s 165 5.035308 7 C s
252 -4.946241 10 C s 109 -4.091102 5 C py
43 -3.546543 2 N s 142 3.420694 6 C py
108 3.066243 5 C px 255 3.037271 10 C pz
Vector 293 Occ=0.000000D+00 E= 3.405593D+00
MO Center= -1.3D-01, 8.2D-01, 2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.986328 8 C s 136 5.704653 6 C s
227 5.641613 9 C s 107 -4.484936 5 C s
111 -4.292335 5 C s 109 -4.185596 5 C py
138 -3.527943 6 C py 165 -2.927430 7 C s
230 2.857621 9 C pz 399 -2.443752 16 H s
Vector 294 Occ=0.000000D+00 E= 3.413926D+00
MO Center= -1.3D-01, 9.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.575866 13 O s 310 1.472480 12 O s
212 0.708486 8 C dyz 282 -0.710310 11 N px
122 -0.660168 5 C dxy 206 -0.653618 8 C dyz
208 0.640093 8 C dxx 202 -0.621819 8 C dxx
284 0.608077 11 N pz 213 -0.586666 8 C dzz
Vector 295 Occ=0.000000D+00 E= 3.422830D+00
MO Center= -1.3D-01, 4.3D-01, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.250135 12 O s 339 -2.150135 13 O s
282 -1.089055 11 N px 314 -1.053866 12 O s
343 0.980989 13 O s 284 0.815557 11 N pz
209 -0.810970 8 C dxy 238 -0.781362 9 C dxy
125 0.775376 5 C dyz 121 0.639870 5 C dxx
Vector 296 Occ=0.000000D+00 E= 3.431779D+00
MO Center= -4.5D-01, 9.1D-01, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.624098 7 C s 194 -4.398617 8 C s
136 -3.834285 6 C s 252 -3.708891 10 C s
223 3.441641 9 C s 167 -3.373409 7 C py
139 -3.140416 6 C pz 39 2.954318 2 N s
197 2.741281 8 C pz 110 2.443031 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.486037D+00
MO Center= -6.7D-02, 7.1D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.880812 6 C s 165 -8.106944 7 C s
107 -7.739545 5 C s 223 -7.332024 9 C s
252 6.724633 10 C s 109 -5.579932 5 C py
111 -4.911232 5 C s 43 -4.497437 2 N s
254 4.509375 10 C py 110 -3.738948 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488700D+00
MO Center= -2.4D-01, 5.9D-01, 9.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.662727 6 C s 310 -1.538134 12 O s
339 1.395801 13 O s 223 -0.917523 9 C s
241 0.909439 9 C dyz 165 -0.871929 7 C s
169 0.797441 7 C s 109 -0.791352 5 C py
107 -0.745903 5 C s 224 0.742291 9 C px
Vector 299 Occ=0.000000D+00 E= 3.500794D+00
MO Center= -4.1D-01, 6.5D-01, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.189646 12 O s 339 -2.093768 13 O s
282 -1.465299 11 N px 284 1.027937 11 N pz
314 -1.032811 12 O s 154 -1.010272 6 C dyz
343 0.891315 13 O s 122 0.835594 5 C dxy
123 0.705675 5 C dxz 151 0.679871 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.511821D+00
MO Center= -4.7D-01, 5.7D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.237694 9 C s 169 -7.393606 7 C s
200 4.444269 8 C py 229 4.054023 9 C py
41 -3.582969 2 N py 125 -3.271889 5 C dyz
136 -3.280578 6 C s 252 3.247660 10 C s
154 -3.189371 6 C dyz 170 -3.186252 7 C px
Vector 301 Occ=0.000000D+00 E= 3.560110D+00
MO Center= -2.6D-01, 4.1D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.808593 9 C s 194 -7.734685 8 C s
165 6.209025 7 C s 252 -4.964944 10 C s
43 4.373800 2 N s 255 -3.288161 10 C pz
197 3.173205 8 C pz 227 2.892408 9 C s
389 -2.863678 15 H s 132 2.825075 6 C s
Vector 302 Occ=0.000000D+00 E= 3.571093D+00
MO Center= 1.0D-02, 2.5D-02, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.262296 12 O s 343 -1.106698 13 O s
237 0.997653 9 C dxx 241 1.001989 9 C dyz
267 0.906150 10 C dxy 210 -0.752221 8 C dxz
213 0.746523 8 C dzz 107 -0.722651 5 C s
242 -0.716452 9 C dzz 231 -0.702206 9 C dxx
Vector 303 Occ=0.000000D+00 E= 3.577723D+00
MO Center= -1.7D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.716083 10 C s 107 -8.452082 5 C s
223 -8.080311 9 C s 136 5.237933 6 C s
169 4.575460 7 C s 194 4.597922 8 C s
165 -4.346887 7 C s 254 4.018190 10 C py
196 -3.981966 8 C py 399 -3.621357 16 H s
Vector 304 Occ=0.000000D+00 E= 3.607864D+00
MO Center= -2.3D+00, -2.8D-01, -3.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.891349 4 H px 94 -0.680727 4 H pz
95 -0.514793 4 H px 228 0.425184 9 C px
97 0.393927 4 H pz 93 0.381907 4 H py
111 0.313201 5 C s 199 -0.305224 8 C px
267 -0.303077 10 C dxy 286 -0.292475 11 N px
Vector 305 Occ=0.000000D+00 E= 3.616468D+00
MO Center= -2.3D-01, 5.4D-01, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.144722 8 C s 266 -0.983068 10 C dxx
238 -0.966535 9 C dxy 125 -0.921010 5 C dyz
225 -0.879134 9 C py 184 -0.846674 7 C dzz
209 -0.846796 8 C dxy 151 0.817316 6 C dxy
242 0.808353 9 C dzz 212 0.795578 8 C dyz
Vector 306 Occ=0.000000D+00 E= 3.626336D+00
MO Center= 2.0D-01, 2.4D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.090064 8 C s 225 -6.813111 9 C py
165 -5.179566 7 C s 223 -4.993444 9 C s
196 -4.125020 8 C py 136 3.612675 6 C s
197 -3.363305 8 C pz 254 3.156014 10 C py
409 3.015610 17 H s 248 -2.707402 10 C s
Vector 307 Occ=0.000000D+00 E= 3.670717D+00
MO Center= -2.2D-01, 4.3D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.792060 11 N s 111 -4.493846 5 C s
223 -2.818429 9 C s 110 -2.772121 5 C pz
107 -2.741559 5 C s 252 2.713745 10 C s
138 -2.604067 6 C py 219 2.340469 9 C s
270 -2.309832 10 C dyz 136 2.131894 6 C s
Vector 308 Occ=0.000000D+00 E= 3.710365D+00
MO Center= -1.1D+00, -3.1D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.146206 2 N px 112 -1.044534 5 C px
38 -0.878099 2 N pz 114 0.866531 5 C pz
339 0.842306 13 O s 32 -0.838056 2 N px
343 -0.817536 13 O s 267 -0.803557 10 C dxy
44 0.761413 2 N px 286 -0.736115 11 N px
Vector 309 Occ=0.000000D+00 E= 3.745204D+00
MO Center= -5.1D-01, 6.2D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.699803 10 C s 125 -2.838285 5 C dyz
138 -2.677588 6 C py 41 -2.586298 2 N py
165 -2.297013 7 C s 197 -2.247379 8 C pz
107 -2.208615 5 C s 180 2.193660 7 C dxy
123 2.082875 5 C dxz 270 2.028579 10 C dyz
Vector 310 Occ=0.000000D+00 E= 3.810199D+00
MO Center= -2.6D-01, 6.6D-01, 1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.577231 8 C s 223 18.060190 9 C s
107 17.550913 5 C s 136 -15.102803 6 C s
165 14.923948 7 C s 252 -14.832823 10 C s
167 -6.736847 7 C py 154 6.358671 6 C dyz
254 -6.336006 10 C py 197 6.165713 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.836347D+00
MO Center= -1.3D+00, 2.2D-01, -1.6D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.232937 7 C s 252 -7.068479 10 C s
43 5.135748 2 N s 136 -5.160308 6 C s
223 4.353656 9 C s 39 3.791550 2 N s
72 -2.919933 3 O s 14 -2.858951 1 O s
226 -2.857488 9 C pz 254 -2.587722 10 C py
Vector 312 Occ=0.000000D+00 E= 3.844048D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.683153 15 H px 395 -0.580270 15 H px
402 0.546766 16 H px 394 -0.504610 15 H pz
397 0.448042 15 H pz 405 -0.441254 16 H px
404 -0.413974 16 H pz 150 -0.410963 6 C dxx
339 0.395083 13 O s 310 -0.386302 12 O s
Vector 313 Occ=0.000000D+00 E= 3.868250D+00
MO Center= 2.2D-01, -1.3D+00, -4.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856805 17 H px 415 -0.794583 17 H px
314 -0.724096 12 O s 267 -0.685895 10 C dxy
339 0.654968 13 O s 414 -0.641861 17 H pz
282 0.598820 11 N px 286 0.595154 11 N px
417 0.589443 17 H pz 194 -0.576028 8 C s
Vector 314 Occ=0.000000D+00 E= 3.897767D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.688627 12 O s 343 -0.680227 13 O s
402 -0.669353 16 H px 405 0.615958 16 H px
392 0.554071 15 H px 395 -0.518515 15 H px
404 0.513317 16 H pz 180 -0.492879 7 C dxy
407 -0.479588 16 H pz 286 -0.453211 11 N px
Vector 315 Occ=0.000000D+00 E= 3.901775D+00
MO Center= -4.4D-01, 4.3D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.102473 10 C s 165 5.855386 7 C s
194 -4.963451 8 C s 223 4.701852 9 C s
107 4.500702 5 C s 136 -4.078228 6 C s
254 -2.521537 10 C py 285 2.457044 11 N s
226 -2.058867 9 C pz 210 -1.983723 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.920147D+00
MO Center= -3.1D-01, 3.1D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.550987 10 C s 136 -3.962533 6 C s
169 3.880330 7 C s 223 -3.599239 9 C s
269 -3.595785 10 C dyy 409 3.417623 17 H s
109 3.046492 5 C py 248 -2.916322 10 C s
41 -2.901318 2 N py 132 2.856783 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954390D+00
MO Center= -5.9D-01, 7.4D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.102950 6 C s 223 -4.625773 9 C s
389 4.369452 15 H s 132 -3.264851 6 C s
43 -3.091532 2 N s 154 2.871963 6 C dyz
151 2.838006 6 C dxy 125 2.381368 5 C dyz
150 -2.276757 6 C dxx 109 -2.243079 5 C py
Vector 318 Occ=0.000000D+00 E= 3.987927D+00
MO Center= -7.7D-01, 1.6D-02, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.385382 7 C s 136 4.066382 6 C s
111 -3.937394 5 C s 165 -3.751694 7 C s
43 3.716110 2 N s 399 -2.530084 16 H s
107 -2.400873 5 C s 182 2.170875 7 C dyy
161 2.128649 7 C s 125 -1.997649 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.026427D+00
MO Center= -2.9D-02, 2.6D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.041083 10 C s 107 -5.379629 5 C s
227 -4.896141 9 C s 226 3.945447 9 C pz
111 3.880011 5 C s 154 -3.251964 6 C dyz
255 3.112875 10 C pz 136 2.943449 6 C s
389 -2.761115 15 H s 409 2.720585 17 H s
Vector 320 Occ=0.000000D+00 E= 4.033572D+00
MO Center= -9.3D-01, 6.1D-01, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -11.852453 7 C s 136 11.545082 6 C s
107 -9.729181 5 C s 194 7.075554 8 C s
252 6.634921 10 C s 223 -6.596561 9 C s
161 4.803398 7 C s 132 -4.658183 6 C s
182 4.451152 7 C dyy 399 -4.351110 16 H s
Vector 321 Occ=0.000000D+00 E= 4.076141D+00
MO Center= -9.7D-01, 4.5D-02, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.773684 5 C s 252 -3.453786 10 C s
126 -1.973363 5 C dzz 255 1.938135 10 C pz
111 -1.880003 5 C s 10 1.734131 1 O s
90 1.685590 4 H s 253 1.664145 10 C px
41 1.619869 2 N py 103 -1.601642 5 C s
Vector 322 Occ=0.000000D+00 E= 4.094126D+00
MO Center= -2.4D-02, 4.7D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.835083 10 C s 269 -3.829703 10 C dyy
248 -3.483601 10 C s 409 3.329509 17 H s
136 -2.661586 6 C s 111 2.545860 5 C s
161 2.541342 7 C s 169 -2.426914 7 C s
239 2.234546 9 C dxz 132 -2.195521 6 C s
Vector 323 Occ=0.000000D+00 E= 4.125157D+00
MO Center= -5.4D-01, 3.5D-01, -5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.901222 6 C s 165 -4.834042 7 C s
194 4.526142 8 C s 39 -4.193134 2 N s
248 -3.950468 10 C s 132 -3.606897 6 C s
409 3.612568 17 H s 190 -3.501000 8 C s
103 3.320758 5 C s 161 3.206334 7 C s
Vector 324 Occ=0.000000D+00 E= 4.168325D+00
MO Center= -2.8D-02, 3.0D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.907202 9 C s 252 -5.294799 10 C s
227 -4.682338 9 C s 389 -3.717828 15 H s
154 -3.672192 6 C dyz 151 -3.214735 6 C dxy
399 3.226948 16 H s 165 -3.032296 7 C s
136 2.781643 6 C s 152 2.709354 6 C dxz
Vector 325 Occ=0.000000D+00 E= 4.194301D+00
MO Center= 1.7D+00, -9.5D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.673307 12 O s 278 1.653189 11 N px
343 1.616508 13 O s 311 1.514636 12 O px
310 -1.482659 12 O s 339 1.457430 13 O s
286 1.388631 11 N px 280 -1.150228 11 N pz
342 -1.125221 13 O pz 288 -1.097539 11 N pz
Vector 326 Occ=0.000000D+00 E= 4.202561D+00
MO Center= -1.1D+00, 1.3D+00, -7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.624430 7 C s 168 -4.846313 7 C pz
139 -4.655439 6 C pz 107 -4.591663 5 C s
196 4.108354 8 C py 109 -3.886549 5 C py
138 -3.851012 6 C py 108 3.191604 5 C px
111 2.827123 5 C s 166 -2.824492 7 C px
Vector 327 Occ=0.000000D+00 E= 4.228160D+00
MO Center= -9.4D-01, 1.2D+00, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.962844 5 C s 169 -6.310150 7 C s
136 5.518958 6 C s 125 -3.573423 5 C dyz
107 -3.297737 5 C s 122 -3.188136 5 C dxy
399 -2.937964 16 H s 154 -2.599192 6 C dyz
109 -2.421778 5 C py 72 2.255560 3 O s
Vector 328 Occ=0.000000D+00 E= 4.350935D+00
MO Center= -4.4D-01, -3.6D-01, -7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -6.006241 10 C pz 109 5.937516 5 C py
225 -5.316754 9 C py 169 5.114084 7 C s
253 -5.063542 10 C px 138 4.905259 6 C py
226 -4.725296 9 C pz 139 4.402432 6 C pz
196 -4.399389 8 C py 168 4.360253 7 C pz
Vector 329 Occ=0.000000D+00 E= 4.365075D+00
MO Center= -2.7D-02, 6.9D-01, 3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.599282 9 C dyz 223 -7.035647 9 C s
194 6.484994 8 C s 209 5.197108 8 C dxy
132 -4.888359 6 C s 268 -4.837415 10 C dxz
252 4.662076 10 C s 181 4.572588 7 C dxz
211 -4.421437 8 C dyy 122 -4.383400 5 C dxy
Vector 330 Occ=0.000000D+00 E= 4.476558D+00
MO Center= -3.4D-01, 5.8D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.568054 10 C s 409 -4.130247 17 H s
389 3.716950 15 H s 165 -2.968445 7 C s
269 2.871954 10 C dyy 107 -2.853590 5 C s
194 2.600938 8 C s 111 -2.422894 5 C s
241 2.370298 9 C dyz 136 -2.305092 6 C s
Vector 331 Occ=0.000000D+00 E= 4.594084D+00
MO Center= 1.2D-01, 3.6D-01, 3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.469094 16 H s 389 4.173907 15 H s
182 3.583592 7 C dyy 107 -3.204095 5 C s
151 2.911553 6 C dxy 152 -2.781851 6 C dxz
165 2.714154 7 C s 111 -2.634546 5 C s
252 -2.472299 10 C s 103 2.368160 5 C s
Vector 332 Occ=0.000000D+00 E= 4.691410D+00
MO Center= 2.6D-01, 8.4D-02, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.990569 5 C s 409 -3.638762 17 H s
269 3.329499 10 C dyy 227 -3.011203 9 C s
285 2.331110 11 N s 103 -2.314921 5 C s
239 -2.119555 9 C dxz 126 -1.830279 5 C dzz
241 1.812531 9 C dyz 252 1.680077 10 C s
Vector 333 Occ=0.000000D+00 E= 4.705178D+00
MO Center= 1.1D+00, -5.5D-01, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.515492 5 C s 169 -1.495452 7 C s
227 -1.494760 9 C s 296 -1.329132 11 N dxy
409 -1.309372 17 H s 269 1.261849 10 C dyy
223 -1.110947 9 C s 103 -1.056521 5 C s
252 1.057236 10 C s 238 1.048090 9 C dxy
Vector 334 Occ=0.000000D+00 E= 4.720589D+00
MO Center= -1.3D+00, -4.8D-01, -2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.937265 2 N dyz 47 0.891741 2 N dxx
57 -0.852606 2 N dyz 53 -0.746410 2 N dxx
122 -0.566657 5 C dxy 52 -0.555294 2 N dzz
111 -0.543225 5 C s 125 0.512867 5 C dyz
48 -0.442829 2 N dxy 281 0.430616 11 N s
Vector 335 Occ=0.000000D+00 E= 4.727489D+00
MO Center= 9.9D-01, -6.5D-01, 9.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.145437 11 N s 223 4.557705 9 C s
252 -3.384377 10 C s 194 -3.347480 8 C s
111 -3.006752 5 C s 241 2.948153 9 C dyz
39 -2.749910 2 N s 107 2.658678 5 C s
224 -2.555905 9 C px 225 2.301562 9 C py
Vector 336 Occ=0.000000D+00 E= 4.746000D+00
MO Center= -9.5D-01, -2.8D-01, -1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.135423 2 N s 103 3.292069 5 C s
123 3.029334 5 C dxz 248 -3.025853 10 C s
194 2.871408 8 C s 409 2.848993 17 H s
126 2.807363 5 C dzz 252 2.789817 10 C s
269 -2.790370 10 C dyy 39 -2.754536 2 N s
Vector 337 Occ=0.000000D+00 E= 4.752759D+00
MO Center= -1.4D+00, -4.5D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.117535 2 N dxy 48 1.096801 2 N dxy
55 -0.872869 2 N dxz 126 0.835535 5 C dzz
49 0.779370 2 N dxz 52 -0.642978 2 N dzz
56 -0.617295 2 N dyy 43 0.524097 2 N s
58 0.511531 2 N dzz 50 0.505920 2 N dyy
Vector 338 Occ=0.000000D+00 E= 4.810753D+00
MO Center= -2.0D+00, -2.2D-02, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.013625 3 O px 61 -0.818443 3 O px
67 -0.771552 3 O pz 69 -0.627102 3 O px
63 0.622655 3 O pz 71 0.476609 3 O pz
66 0.433498 3 O py 52 0.420867 2 N dzz
58 -0.400340 2 N dzz 48 -0.376708 2 N dxy
Vector 339 Occ=0.000000D+00 E= 4.824974D+00
MO Center= 2.4D-01, 9.5D-01, 8.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.001373 9 C s 227 -3.935954 9 C s
252 -3.269225 10 C s 111 3.096132 5 C s
200 -2.724298 8 C py 165 2.447724 7 C s
241 -2.010649 9 C dyz 239 1.983190 9 C dxz
172 1.794246 7 C pz 238 -1.779669 9 C dxy
Vector 340 Occ=0.000000D+00 E= 4.847852D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.359913 12 O s 343 -1.314491 13 O s
286 -1.008352 11 N px 295 1.009694 11 N dxx
299 0.984254 11 N dyz 288 0.748504 11 N pz
340 0.732969 13 O px 289 -0.651331 11 N dxx
228 0.647798 9 C px 293 -0.646343 11 N dyz
Vector 341 Occ=0.000000D+00 E= 4.854094D+00
MO Center= 1.6D+00, -9.1D-01, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.700550 10 C s 226 2.431328 9 C pz
223 -2.091851 9 C s 107 -2.013667 5 C s
169 -1.779756 7 C s 225 1.645542 9 C py
254 1.533435 10 C py 227 1.489819 9 C s
255 1.463310 10 C pz 110 -1.454042 5 C pz
Vector 342 Occ=0.000000D+00 E= 4.859484D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.081839 1 O px 3 -0.874937 1 O px
9 -0.822058 1 O pz 11 -0.768992 1 O px
5 0.664812 1 O pz 13 0.582656 1 O pz
44 -0.561053 2 N px 15 0.469326 1 O px
8 0.459866 1 O py 46 0.406358 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883330D+00
MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.263820 9 C s 308 0.816196 12 O py
337 -0.799455 13 O py 304 -0.663500 12 O py
333 0.654048 13 O py 338 -0.657317 13 O pz
309 0.636641 12 O pz 200 0.632740 8 C py
169 -0.609251 7 C s 230 0.608970 9 C pz
Vector 344 Occ=0.000000D+00 E= 4.936597D+00
MO Center= -5.5D-01, -8.7D-01, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.338673 5 C s 227 -4.600728 9 C s
142 2.442585 6 C py 172 1.883832 7 C pz
269 -1.845217 10 C dyy 200 -1.656412 8 C py
409 1.597385 17 H s 170 1.556322 7 C px
140 1.353657 6 C s 14 -1.265659 1 O s
Vector 345 Occ=0.000000D+00 E= 4.952006D+00
MO Center= 1.3D+00, -1.0D+00, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.243475 8 C s 230 1.892423 9 C pz
252 -1.891972 10 C s 259 -1.795897 10 C pz
225 -1.601103 9 C py 226 -1.423020 9 C pz
409 -1.340285 17 H s 258 -1.322041 10 C py
45 1.188942 2 N py 114 1.160171 5 C pz
Vector 346 Occ=0.000000D+00 E= 4.959970D+00
MO Center= 9.6D-01, 1.6D+00, 2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.262591 9 C px 199 1.217221 8 C px
343 1.214359 13 O s 365 -1.195766 14 O px
314 -1.023606 12 O s 286 0.958619 11 N px
361 0.945794 14 O px 367 0.886192 14 O pz
369 0.860330 14 O px 201 -0.745035 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.978997D+00
MO Center= -2.0D-01, -7.9D-01, -7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.907913 6 C s 111 2.520242 5 C s
169 -2.060041 7 C s 194 2.009062 8 C s
45 -1.887429 2 N py 14 -1.770817 1 O s
165 -1.715413 7 C s 68 -1.698813 3 O s
250 1.486658 10 C py 72 1.477538 3 O s
Vector 348 Occ=0.000000D+00 E= 5.010706D+00
MO Center= -1.9D-03, 3.0D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.575173 7 C s 227 -2.723502 9 C s
270 -2.677780 10 C dyz 125 2.547397 5 C dyz
200 -2.190054 8 C py 151 2.088635 6 C dxy
105 2.027206 5 C py 222 -1.988248 9 C pz
251 -1.792388 10 C pz 154 1.779473 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.051497D+00
MO Center= 1.1D+00, -4.8D-01, 1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.956968 11 N s 281 -6.300456 11 N s
111 -3.644337 5 C s 169 3.110437 7 C s
252 2.791165 10 C s 343 -2.791206 13 O s
314 -2.765130 12 O s 224 2.599443 9 C px
225 -2.444572 9 C py 194 2.343227 8 C s
Vector 350 Occ=0.000000D+00 E= 5.066270D+00
MO Center= -3.5D-01, 1.3D+00, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.973072 11 N s 281 -3.201045 11 N s
252 3.159962 10 C s 223 -2.869701 9 C s
152 2.510599 6 C dxz 111 -2.448551 5 C s
165 -2.173788 7 C s 169 2.091371 7 C s
226 2.095983 9 C pz 182 -2.050653 7 C dyy
Vector 351 Occ=0.000000D+00 E= 5.111413D+00
MO Center= 1.7D+00, -9.2D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.523276 11 N dyz 295 1.514347 11 N dxx
339 1.316834 13 O s 310 -1.310185 12 O s
282 1.071955 11 N px 336 1.019969 13 O px
300 -0.911732 11 N dzz 309 -0.773144 12 O pz
284 -0.764589 11 N pz 293 -0.724497 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.200554D+00
MO Center= -1.4D+00, -3.6D-01, -2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.885148 2 N s 111 -4.623347 5 C s
169 3.548085 7 C s 110 2.607032 5 C pz
285 2.551854 11 N s 125 -2.502172 5 C dyz
72 2.488647 3 O s 154 -2.082691 6 C dyz
55 2.069666 2 N dxz 389 -2.016497 15 H s
Vector 353 Occ=0.000000D+00 E= 5.275534D+00
MO Center= -1.3D+00, -5.8D-01, -2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.404273 2 N s 122 2.471789 5 C dxy
111 -2.335148 5 C s 54 -1.919049 2 N dxy
58 -1.858962 2 N dzz 35 -1.841308 2 N s
169 1.840513 7 C s 10 -1.812632 1 O s
285 1.634150 11 N s 107 -1.620648 5 C s
Vector 354 Occ=0.000000D+00 E= 5.331195D+00
MO Center= 5.7D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.368585 9 C s 169 -4.748411 7 C s
200 4.118416 8 C py 196 -3.884677 8 C py
225 -3.797877 9 C py 168 2.756268 7 C pz
212 2.665637 8 C dyz 166 2.448452 7 C px
138 2.423110 6 C py 172 -2.372009 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.380785D+00
MO Center= -8.7D-01, -3.3D-01, -1.3D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.614599 2 N s 125 3.314489 5 C dyz
109 2.718876 5 C py 110 2.596185 5 C pz
154 2.532054 6 C dyz 252 -2.482668 10 C s
72 -2.422519 3 O s 57 2.353259 2 N dyz
225 -2.300914 9 C py 136 -2.285657 6 C s
Vector 356 Occ=0.000000D+00 E= 5.450463D+00
MO Center= 1.3D+00, -8.3D-01, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.793022 2 N s 281 -3.639116 11 N s
241 2.929182 9 C dyz 297 -2.732631 11 N dxz
219 2.476903 9 C s 296 2.000751 11 N dxy
285 1.969402 11 N s 110 1.795590 5 C pz
240 1.731685 9 C dyy 230 1.720924 9 C pz
Vector 357 Occ=0.000000D+00 E= 5.680081D+00
MO Center= -1.8D+00, -1.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.803779 2 N dyz 169 2.672458 7 C s
124 2.540160 5 C dyy 136 2.526144 6 C s
132 -2.451072 6 C s 123 -2.240636 5 C dxz
55 -1.849894 2 N dxz 125 1.854177 5 C dyz
269 1.643414 10 C dyy 66 -1.560507 3 O py
Vector 358 Occ=0.000000D+00 E= 5.933020D+00
MO Center= -1.9D+00, -3.9D-02, -2.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.437184 2 N s 122 -2.381177 5 C dxy
110 2.076714 5 C pz 54 1.884750 2 N dxy
42 1.840753 2 N pz 125 -1.838529 5 C dyz
109 1.802467 5 C py 136 -1.713248 6 C s
57 1.574761 2 N dyz 111 1.558315 5 C s
Vector 359 Occ=0.000000D+00 E= 6.064390D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.609560 11 N s 223 2.410685 9 C s
252 -2.344521 10 C s 277 2.057754 11 N s
107 1.850930 5 C s 194 -1.690765 8 C s
295 1.568309 11 N dxx 307 1.477798 12 O px
165 1.379284 7 C s 300 1.239993 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.220078D+00
MO Center= 6.1D-01, 1.3D+00, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.803560 5 C s 165 3.143771 7 C s
223 2.937353 9 C s 252 -2.862858 10 C s
212 -2.665415 8 C dyz 210 -2.472471 8 C dxz
399 -2.391004 16 H s 182 2.363042 7 C dyy
169 -2.332940 7 C s 213 -2.164171 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.243357D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.934677 11 N px 307 1.410925 12 O px
280 -1.383039 11 N pz 343 1.274420 13 O s
314 -1.261292 12 O s 324 -1.191629 12 O dxx
282 1.117754 11 N px 338 -1.070725 13 O pz
357 -1.067417 13 O dyz 279 0.887473 11 N py
Vector 362 Occ=0.000000D+00 E= 6.275583D+00
MO Center= -1.1D+00, -9.6D-01, -2.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.646532 6 C s 111 2.140474 5 C s
37 2.029795 2 N py 8 1.982669 1 O py
122 -1.849952 5 C dxy 223 -1.851230 9 C s
165 -1.741839 7 C s 56 -1.673303 2 N dyy
43 -1.646135 2 N s 154 -1.559536 6 C dyz
Vector 363 Occ=0.000000D+00 E= 6.554783D+00
MO Center= -1.3D+00, -1.5D+00, -2.6D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.897540 1 O dxx 23 -0.760466 1 O dzz
22 0.673257 1 O dyz 24 -0.444292 1 O dxx
29 0.371804 1 O dzz 80 0.360255 3 O dyz
77 -0.348429 3 O dxy 28 -0.335266 1 O dyz
20 0.323861 1 O dxz 76 0.227353 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.575190D+00
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.029007 13 O dxy 349 0.860070 13 O dxz
323 -0.667543 12 O dzz 321 0.663470 12 O dyy
354 -0.489192 13 O dxy 355 -0.418622 13 O dxz
111 0.363033 5 C s 322 -0.325333 12 O dyz
327 -0.320732 12 O dyy 329 0.319412 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.640432D+00
MO Center= 1.9D+00, -9.8D-01, 1.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.179318 12 O dyz 282 0.903314 11 N px
310 -0.723635 12 O s 339 0.724024 13 O s
284 -0.640578 11 N pz 348 -0.611808 13 O dxy
328 -0.599795 12 O dyz 351 -0.564743 13 O dyz
347 0.548868 13 O dxx 354 0.466543 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.645980D+00
MO Center= -2.1D+00, -4.5D-02, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.079510 3 O dxy 81 -0.713677 3 O dzz
78 0.697023 3 O dxz 83 -0.636938 3 O dxy
19 0.484439 1 O dxy 87 0.418010 3 O dzz
84 -0.410194 3 O dxz 79 0.405770 3 O dyy
80 -0.323393 3 O dyz 76 0.307823 3 O dxx
Vector 367 Occ=0.000000D+00 E= 6.655578D+00
MO Center= -4.1D-01, -1.5D+00, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.029917 9 C s 227 1.814073 9 C s
194 -1.724885 8 C s 20 1.556840 1 O dxz
165 1.413046 7 C s 169 -1.332532 7 C s
252 -1.255856 10 C s 225 1.167377 9 C py
196 0.989094 8 C py 43 -0.971906 2 N s
Vector 368 Occ=0.000000D+00 E= 6.676633D+00
MO Center= -1.7D+00, 2.2D-01, -2.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.839116 3 O dxx 80 0.831512 3 O dyz
81 -0.544180 3 O dzz 82 -0.529813 3 O dxx
86 -0.520428 3 O dyz 380 0.380343 14 O dyz
87 0.343495 3 O dzz 377 -0.341086 14 O dxy
77 -0.332200 3 O dxy 343 0.317166 13 O s
Vector 369 Occ=0.000000D+00 E= 6.688009D+00
MO Center= 5.6D-01, 1.3D+00, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -0.943330 14 O dyz 377 0.866222 14 O dxy
376 -0.651464 14 O dxx 343 -0.546871 13 O s
386 0.504635 14 O dyz 379 0.475518 14 O dyy
383 -0.463843 14 O dxy 286 -0.441236 11 N px
310 0.405015 12 O s 282 -0.370051 11 N px
Vector 370 Occ=0.000000D+00 E= 6.695844D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.776939 10 C s 226 2.908267 9 C pz
225 2.170108 9 C py 255 1.847305 10 C pz
285 -1.832618 11 N s 194 -1.819634 8 C s
196 1.816432 8 C py 169 -1.570769 7 C s
136 -1.289632 6 C s 224 1.265981 9 C px
Vector 371 Occ=0.000000D+00 E= 6.707387D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.189833 11 N s 223 -2.710531 9 C s
225 2.006109 9 C py 281 1.668415 11 N s
224 -1.271406 9 C px 322 1.187336 12 O dyz
252 1.157486 10 C s 39 -1.132323 2 N s
368 -1.078208 14 O s 229 1.059171 9 C py
Vector 372 Occ=0.000000D+00 E= 6.776148D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.077374 12 O dxy 320 0.880729 12 O dxz
325 -0.779353 12 O dxy 352 -0.690990 13 O dzz
350 0.642143 13 O dyy 326 -0.628402 12 O dxz
296 -0.509690 11 N dxy 358 0.498248 13 O dzz
356 -0.457743 13 O dyy 351 -0.346653 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.790721D+00
MO Center= 1.0D+00, 1.1D+00, 2.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.866650 10 C s 226 2.206906 9 C pz
223 -1.778174 9 C s 209 -1.638645 8 C dxy
255 1.559764 10 C pz 225 1.490388 9 C py
241 -1.474909 9 C dyz 169 -1.455349 7 C s
194 -1.275769 8 C s 165 -1.247971 7 C s
Vector 374 Occ=0.000000D+00 E= 6.792499D+00
MO Center= -1.3D+00, -1.3D+00, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.163666 1 O dxy 25 -0.836728 1 O dxy
22 -0.822791 1 O dyz 20 0.602462 1 O dxz
28 0.596480 1 O dyz 252 -0.579966 10 C s
21 0.547462 1 O dyy 77 -0.516340 3 O dxy
26 -0.431893 1 O dxz 27 -0.376990 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.843845D+00
MO Center= 1.9D+00, -9.2D-01, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 -0.893225 12 O dxy 320 -0.874757 12 O dxz
107 0.831193 5 C s 325 0.617565 12 O dxy
326 0.608479 12 O dxz 268 0.583670 10 C dxz
352 -0.572063 13 O dzz 348 0.552658 13 O dxy
350 0.554057 13 O dyy 241 -0.549816 9 C dyz
Vector 376 Occ=0.000000D+00 E= 6.870079D+00
MO Center= 1.9D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.943591 12 O dxz 349 0.942430 13 O dxz
319 0.910803 12 O dxy 282 -0.671133 11 N px
348 -0.631559 13 O dxy 325 -0.606243 12 O dxy
326 0.591793 12 O dxz 355 -0.587983 13 O dxz
310 0.552961 12 O s 339 -0.519062 13 O s
Vector 377 Occ=0.000000D+00 E= 6.887001D+00
MO Center= -1.7D+00, -7.4D-01, -2.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.119445 2 N s 136 -1.463210 6 C s
252 -1.345067 10 C s 223 1.306874 9 C s
43 1.287468 2 N s 111 -1.265271 5 C s
109 1.235441 5 C py 255 -1.046783 10 C pz
19 0.965083 1 O dxy 110 0.887365 5 C pz
Vector 378 Occ=0.000000D+00 E= 6.916935D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.917336 14 O dzz 377 0.896368 14 O dxy
378 0.742896 14 O dxz 387 0.677411 14 O dzz
376 0.659506 14 O dxx 383 -0.657193 14 O dxy
384 -0.544595 14 O dxz 382 -0.485596 14 O dxx
209 -0.455452 8 C dxy 213 0.452276 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.035611D+00
MO Center= -1.4D+00, -4.5D-01, -2.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.201453 2 N s 110 2.037288 5 C pz
68 -1.785272 3 O s 252 -1.394165 10 C s
42 1.359896 2 N pz 111 1.319167 5 C s
78 1.280642 3 O dxz 136 -1.195841 6 C s
41 1.176417 2 N py 126 -1.181677 5 C dzz
Vector 380 Occ=0.000000D+00 E= 7.054997D+00
MO Center= 1.4D+00, -1.0D+00, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.424666 5 C s 169 -1.889151 7 C s
223 -1.774806 9 C s 39 -1.529042 2 N s
252 1.256411 10 C s 227 -1.220736 9 C s
142 0.941897 6 C py 219 0.936846 9 C s
255 0.918752 10 C pz 285 -0.918062 11 N s
Vector 381 Occ=0.000000D+00 E= 7.129203D+00
MO Center= -1.8D+00, -2.0D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.115311 3 O s 136 -2.827590 6 C s
109 2.807577 5 C py 72 -2.418583 3 O s
252 2.211989 10 C s 43 2.113774 2 N s
70 -2.074298 3 O py 89 -2.022983 4 H s
41 -2.006589 2 N py 40 1.983056 2 N px
Vector 382 Occ=0.000000D+00 E= 7.176962D+00
MO Center= 7.3D-01, 1.5D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.406606 9 C s 169 2.110754 7 C s
212 2.054070 8 C dyz 68 -1.843284 3 O s
165 -1.176270 7 C s 227 -1.168465 9 C s
210 -1.157072 8 C dxz 211 1.123875 8 C dyy
241 1.127216 9 C dyz 378 1.067368 14 O dxz
Vector 383 Occ=0.000000D+00 E= 7.214091D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.683350 12 O s 339 -3.685934 13 O s
282 -2.379308 11 N px 284 1.715087 11 N pz
311 -1.584819 12 O px 342 1.252608 13 O pz
351 -1.184372 13 O dyz 283 -1.095451 11 N py
357 0.960709 13 O dyz 341 -0.945859 13 O py
Vector 384 Occ=0.000000D+00 E= 7.257235D+00
MO Center= -3.9D-01, -2.0D-01, -6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.096453 14 O s 252 4.771643 10 C s
10 -4.567324 1 O s 223 -3.809718 9 C s
165 -3.258638 7 C s 41 -3.002124 2 N py
194 2.865693 8 C s 197 -2.755407 8 C pz
12 -1.955532 1 O py 371 -1.820986 14 O pz
Vector 385 Occ=0.000000D+00 E= 7.259721D+00
MO Center= 2.2D-01, 5.4D-01, 6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.802746 14 O s 165 -5.407177 7 C s
223 -4.242204 9 C s 136 4.063396 6 C s
197 -3.865176 8 C pz 10 3.705123 1 O s
194 3.689834 8 C s 213 -2.604973 8 C dzz
195 -2.362166 8 C px 371 -2.342836 14 O pz
Vector 386 Occ=0.000000D+00 E= 7.274647D+00
MO Center= -2.2D+00, 2.3D-01, -2.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.028403 5 C s 72 1.994141 3 O s
89 1.758395 4 H s 71 1.720298 3 O pz
86 -1.691360 3 O dyz 41 -1.682839 2 N py
80 1.615239 3 O dyz 69 1.218466 3 O px
45 -1.174428 2 N py 83 -1.175516 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.296618D+00
MO Center= 1.8D+00, -1.2D+00, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.250488 11 N s 227 -3.546043 9 C s
339 3.302897 13 O s 310 3.278493 12 O s
230 -3.063941 9 C pz 228 -2.875837 9 C px
169 2.616030 7 C s 277 -1.901910 11 N s
200 -1.749325 8 C py 282 -1.735481 11 N px
Vector 388 Occ=0.000000D+00 E= 8.514287D+00
MO Center= -6.2D-01, 9.0D-01, -3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.103003 5 C s 132 4.526316 6 C s
107 4.089468 5 C s 169 -4.036620 7 C s
161 3.246630 7 C s 43 -3.013699 2 N s
248 2.925644 10 C s 165 2.866146 7 C s
103 2.715771 5 C s 223 2.290146 9 C s
Vector 389 Occ=0.000000D+00 E= 8.551500D+00
MO Center= -6.6D-02, 2.9D-01, 7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.290596 10 C s 223 4.164086 9 C s
111 3.151499 5 C s 161 -3.134504 7 C s
219 3.068300 9 C s 285 -2.902120 11 N s
252 2.464387 10 C s 132 -2.347810 6 C s
136 -2.252483 6 C s 169 -2.106132 7 C s
Vector 390 Occ=0.000000D+00 E= 8.660859D+00
MO Center= -6.8D-02, 6.3D-01, 2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.562002 5 C s 190 -3.866680 8 C s
103 3.506753 5 C s 111 -3.519353 5 C s
285 3.467064 11 N s 194 -3.231996 8 C s
169 3.196945 7 C s 223 -2.996459 9 C s
219 -2.889582 9 C s 161 -2.415427 7 C s
Vector 391 Occ=0.000000D+00 E= 8.747783D+00
MO Center= -7.6D-02, 8.1D-01, 3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.662852 8 C s 107 5.651776 5 C s
190 4.183850 8 C s 103 3.008188 5 C s
165 -2.429910 7 C s 213 -2.372731 8 C dzz
202 -2.294618 8 C dxx 207 -2.302798 8 C dzz
205 -2.270233 8 C dyy 211 -2.163507 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808266D+00
MO Center= -2.7D-01, 7.5D-01, 5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.581479 7 C s 136 5.551551 6 C s
169 5.289666 7 C s 227 -5.163364 9 C s
223 5.058047 9 C s 252 -4.648859 10 C s
132 2.861411 6 C s 161 -2.799441 7 C s
219 2.753519 9 C s 200 -2.715033 8 C py
Vector 393 Occ=0.000000D+00 E= 8.898194D+00
MO Center= -1.6D-01, 5.6D-01, 9.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.614224 10 C s 223 7.049625 9 C s
165 6.543158 7 C s 194 -6.409000 8 C s
136 -6.303777 6 C s 107 6.033678 5 C s
248 -2.535965 10 C s 132 -2.255451 6 C s
161 2.246665 7 C s 219 2.216882 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256577D+01
MO Center= 4.1D-01, -7.6D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.318620 11 N s 281 -5.272065 11 N s
39 4.968591 2 N s 35 4.269997 2 N s
111 3.154461 5 C s 289 2.489639 11 N dxx
292 2.493736 11 N dyy 294 2.492691 11 N dzz
47 -2.058346 2 N dxx 52 -2.058022 2 N dzz
Vector 395 Occ=0.000000D+00 E= 1.258558D+01
MO Center= -1.6D-01, -6.8D-01, -6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.412035 2 N s 111 5.734950 5 C s
35 5.116005 2 N s 277 4.401882 11 N s
281 4.320977 11 N s 169 -3.126784 7 C s
47 -2.497434 2 N dxx 52 -2.494810 2 N dzz
50 -2.481500 2 N dyy 53 -2.150205 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.761045D+01
MO Center= 6.4D-01, -8.9D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.998110 2 N s 169 4.959029 7 C s
335 -4.384017 13 O s 306 -4.326167 12 O s
339 -4.080624 13 O s 310 -4.024971 12 O s
64 3.759065 3 O s 72 -3.551427 3 O s
68 3.447171 3 O s 111 -3.207394 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764695D+01
MO Center= -5.0D-01, -4.0D-01, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.559788 5 C s 227 -7.669770 9 C s
43 -7.099318 2 N s 72 5.162987 3 O s
64 -4.947827 3 O s 68 -4.780835 3 O s
142 3.897169 6 C py 169 -3.611125 7 C s
10 -3.228386 1 O s 285 -3.208087 11 N s
Vector 398 Occ=0.000000D+00 E= 1.769855D+01
MO Center= 8.3D-01, 1.5D+00, 2.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.139028 14 O s 364 7.085649 14 O s
111 5.632984 5 C s 223 -4.318548 9 C s
227 -4.126120 9 C s 165 -3.560701 7 C s
194 3.486415 8 C s 376 -3.173227 14 O dxx
381 -3.184100 14 O dzz 379 -3.167887 14 O dyy
Vector 399 Occ=0.000000D+00 E= 1.776728D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.239334 1 O s 10 -7.060413 1 O s
6 -6.217458 1 O s 72 -5.166805 3 O s
45 4.826828 2 N py 68 4.296802 3 O s
64 3.957419 3 O s 43 -3.498034 2 N s
169 3.133276 7 C s 18 2.798513 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777218D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.880166 12 O s 343 -5.907737 13 O s
310 -5.639162 12 O s 339 5.598124 13 O s
306 -5.298362 12 O s 335 5.233317 13 O s
286 -3.141145 11 N px 318 2.366498 12 O dxx
321 2.357824 12 O dyy 323 2.358113 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.468936D+01
MO Center= -3.0D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.501780 5 C s 169 -6.765482 7 C s
165 4.513968 7 C s 223 4.321513 9 C s
161 3.667425 7 C s 285 -3.498329 11 N s
107 3.380904 5 C s 132 3.314128 6 C s
43 -2.740699 2 N s 157 -2.726740 7 C s
Vector 402 Occ=0.000000D+00 E= 3.555898D+01
MO Center= 1.9D-02, 8.6D-01, 5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.805690 7 C s 194 -6.821761 8 C s
169 -4.279005 7 C s 252 3.833398 10 C s
136 -3.620909 6 C s 190 -3.477262 8 C s
186 3.060833 8 C s 248 2.710131 10 C s
213 2.332443 8 C dzz 244 -2.320503 10 C s
Vector 403 Occ=0.000000D+00 E= 3.563345D+01
MO Center= -3.2D-01, 5.8D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.249634 7 C s 223 4.232613 9 C s
285 -4.100277 11 N s 107 3.917486 5 C s
136 -3.791095 6 C s 248 3.751423 10 C s
111 3.537481 5 C s 132 -3.542115 6 C s
219 2.633923 9 C s 128 2.556268 6 C s
Vector 404 Occ=0.000000D+00 E= 3.568422D+01
MO Center= -2.5D-01, 1.2D+00, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.814973 9 C s 194 -5.556625 8 C s
227 -5.114582 9 C s 136 4.714421 6 C s
132 3.336532 6 C s 161 -3.183405 7 C s
165 -2.944918 7 C s 128 -2.610790 6 C s
190 -2.491034 8 C s 111 2.440220 5 C s
Vector 405 Occ=0.000000D+00 E= 3.597809D+01
MO Center= -6.2D-01, 1.4D-01, -7.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.381648 5 C s 103 5.054976 5 C s
99 -4.283549 5 C s 124 -3.291359 5 C dyy
126 -3.295227 5 C dzz 43 -3.127770 2 N s
121 -3.065602 5 C dxx 252 -3.056875 10 C s
115 -2.680273 5 C dxx 118 -2.623478 5 C dyy
Vector 406 Occ=0.000000D+00 E= 3.634199D+01
MO Center= 1.9D-01, 1.1D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.805921 9 C s 252 -5.997943 10 C s
194 -4.497423 8 C s 219 3.957912 9 C s
248 -3.946424 10 C s 169 3.094578 7 C s
215 -3.027029 9 C s 132 -2.891028 6 C s
244 2.734959 10 C s 161 2.440778 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058536D+01
MO Center= 4.3D-01, -7.7D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.913682 11 N s 39 5.577521 2 N s
277 -4.375083 11 N s 111 4.273645 5 C s
273 3.486956 11 N s 35 3.352208 2 N s
31 -2.847274 2 N s 169 -2.290611 7 C s
298 2.109258 11 N dyy 272 -2.051012 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085483D+01
MO Center= -1.7D-01, -6.8D-01, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.638761 2 N s 111 6.417441 5 C s
281 5.062313 11 N s 35 4.086378 2 N s
169 -3.939584 7 C s 277 3.606537 11 N s
31 -3.507287 2 N s 273 -2.860295 11 N s
53 -2.334624 2 N dxx 56 -2.271806 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706900D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.871085 9 C s 339 4.956430 13 O s
310 4.810099 12 O s 285 3.689618 11 N s
335 3.604375 13 O s 343 -3.564552 13 O s
306 3.518717 12 O s 314 -3.456107 12 O s
200 3.433390 8 C py 169 -3.395499 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720985D+01
MO Center= 9.6D-01, 1.6D+00, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.540929 14 O s 223 -5.361352 9 C s
364 4.949233 14 O s 360 -4.291785 14 O s
165 -3.926986 7 C s 194 3.541300 8 C s
285 3.290497 11 N s 197 -3.207709 8 C pz
252 3.212085 10 C s 136 3.082548 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753286D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.606124 12 O s 343 -6.616093 13 O s
310 -5.825442 12 O s 339 5.798035 13 O s
306 -3.670865 12 O s 335 3.642801 13 O s
286 -3.557476 11 N px 302 3.130082 12 O s
331 -3.107740 13 O s 288 2.565135 11 N pz
Vector 412 Occ=0.000000D+00 E= 6.753910D+01
MO Center= -1.3D+00, -1.1D+00, -2.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.553892 5 C s 43 -11.014170 2 N s
227 -8.293345 9 C s 14 7.397594 1 O s
10 -6.740685 1 O s 142 4.826229 6 C py
169 -4.306538 7 C s 6 -4.274584 1 O s
72 4.047572 3 O s 68 -3.700844 3 O s
Vector 413 Occ=0.000000D+00 E= 6.773960D+01
MO Center= -1.9D+00, -3.2D-01, -2.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.460936 3 O s 14 -6.839287 1 O s
111 6.839731 5 C s 68 -6.734469 3 O s
169 -5.947361 7 C s 45 -5.401953 2 N py
10 4.979581 1 O s 64 -4.330276 3 O s
60 3.696038 3 O s 44 3.119113 2 N px
center of mass
--------------
x = 0.06335389 y = -0.02850252 z = 0.06825643
moments of inertia (a.u.)
------------------
3156.017879441007 211.951541146294 -1461.859143517265
211.951541146294 3504.703667231606 -179.897651848353
-1461.859143517265 -179.897651848353 2308.582883525341
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.913660 -1.634674 -1.634674 1.355688
1 0 1 0 0.302638 0.090242 0.090242 0.122153
1 0 0 1 -2.384364 -2.124286 -2.124286 1.864207
2 2 0 0 -55.608268 -369.413644 -369.413644 683.219019
2 1 1 0 -1.421393 57.272713 57.272713 -115.966818
2 1 0 1 0.492452 -374.960518 -374.960518 750.413487
2 0 2 0 -55.455870 -287.203966 -287.203966 518.952061
2 0 1 1 -1.138536 -46.923686 -46.923686 92.708835
2 0 0 2 -56.573926 -585.978390 -585.978390 1115.382854
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.252940 -3.169320 -4.775108 -0.002964 0.005622 -0.000933
2 N -2.581071 -1.003940 -3.991847 0.000858 0.001709 0.002264
3 O -4.278647 0.489793 -5.381776 0.003452 -0.010439 -0.001222
4 H -4.797472 -0.676828 -6.714413 -0.000211 0.003319 0.001672
5 C -1.526449 0.136537 -1.965507 0.002528 -0.000367 0.003102
6 C -2.108555 2.702950 -1.314720 -0.001031 -0.000690 -0.002007
7 C -1.006589 3.765710 0.748471 0.000184 0.001428 0.001006
8 C 0.774248 2.384251 2.359411 -0.001458 -0.002826 -0.003343
9 C 1.269275 -0.232321 1.552485 -0.000193 0.005963 0.003036
10 C 0.190839 -1.331191 -0.495291 -0.002539 -0.001076 -0.003919
11 N 3.052125 -1.721095 3.096021 0.001214 -0.004695 -0.000756
12 O 5.304895 -1.511508 2.554808 0.000653 0.001661 -0.000966
13 O 2.127845 -2.978052 4.821947 -0.001725 0.000747 0.000689
14 O 1.790234 3.306336 4.247309 0.000230 -0.001678 -0.000655
15 H -3.421401 3.786585 -2.462862 0.000634 0.001150 0.001497
16 H -1.418353 5.708654 1.283399 -0.000540 -0.000465 -0.000939
17 H 0.607819 -3.274623 -1.017661 0.000910 0.000638 0.001475
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 77.14 |
----------------------------------------
| WALL | 0.05 | 77.26 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -715.94476669 -6.8D-03 0.00632 0.00141 0.05000 0.12693 2470.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23084 -0.00534
2 Stretch 2 3 1.40455 -0.00632
3 Stretch 2 5 1.35111 -0.00197
4 Stretch 3 4 0.97663 -0.00324
5 Stretch 5 6 1.43453 -0.00000
6 Stretch 5 10 1.42631 -0.00327
7 Stretch 6 7 1.35954 -0.00147
8 Stretch 6 15 1.08656 -0.00063
9 Stretch 7 8 1.46602 -0.00043
10 Stretch 7 16 1.08845 -0.00058
11 Stretch 8 9 1.47247 -0.00370
12 Stretch 8 14 1.23499 -0.00109
13 Stretch 9 10 1.35576 -0.00070
14 Stretch 9 11 1.47578 0.00074
15 Stretch 10 17 1.08754 -0.00079
16 Stretch 11 12 1.23104 0.00101
17 Stretch 11 13 1.23118 0.00079
18 Bend 1 2 3 115.96416 -0.00305
19 Bend 1 2 5 128.66972 0.00135
20 Bend 2 3 4 101.66458 0.00178
21 Bend 2 5 6 121.64853 0.00027
22 Bend 2 5 10 116.92587 -0.00113
23 Bend 3 2 5 115.36610 0.00170
24 Bend 5 6 7 119.49208 -0.00097
25 Bend 5 6 15 120.17780 0.00151
26 Bend 5 10 9 118.07413 -0.00021
27 Bend 5 10 17 120.36898 0.00101
28 Bend 6 5 10 121.42541 0.00086
29 Bend 6 7 8 122.43997 -0.00100
30 Bend 6 7 16 120.91296 -0.00006
31 Bend 7 6 15 120.33011 -0.00054
32 Bend 7 8 9 114.49668 0.00099
33 Bend 7 8 14 123.58752 0.00040
34 Bend 8 7 16 116.64702 0.00106
35 Bend 8 9 10 124.07133 0.00034
36 Bend 8 9 11 117.07905 0.00115
37 Bend 9 8 14 121.91568 -0.00139
38 Bend 9 10 17 121.55685 -0.00080
39 Bend 9 11 12 116.24509 -0.00066
40 Bend 9 11 13 116.42472 -0.00070
41 Bend 10 9 11 118.84953 -0.00148
42 Bend 12 11 13 127.29803 0.00133
43 Torsion 1 2 3 4 0.03624 0.00002
44 Torsion 1 2 5 6 179.66530 -0.00004
45 Torsion 1 2 5 10 -0.48797 -0.00006
46 Torsion 2 5 6 7 179.74717 -0.00004
47 Torsion 2 5 6 15 -0.21234 -0.00002
48 Torsion 2 5 10 9 -179.81543 0.00004
49 Torsion 2 5 10 17 0.11336 0.00003
50 Torsion 3 2 5 6 -0.39053 -0.00006
51 Torsion 3 2 5 10 179.45619 -0.00008
52 Torsion 4 3 2 5 -179.91527 0.00003
53 Torsion 5 6 7 8 -0.01808 -0.00000
54 Torsion 5 6 7 16 -179.93349 0.00002
55 Torsion 5 10 9 8 0.14171 -0.00001
56 Torsion 5 10 9 11 -179.96954 -0.00003
57 Torsion 6 5 10 9 0.03166 0.00002
58 Torsion 6 5 10 17 179.96045 0.00001
59 Torsion 6 7 8 9 0.17006 0.00001
60 Torsion 6 7 8 14 -179.70173 0.00001
61 Torsion 7 6 5 10 -0.09268 -0.00001
62 Torsion 7 8 9 10 -0.23747 -0.00001
63 Torsion 7 8 9 11 179.87197 0.00002
64 Torsion 8 7 6 15 179.94136 -0.00002
65 Torsion 8 9 10 17 -179.78619 0.00000
66 Torsion 8 9 11 12 -86.67788 0.00040
67 Torsion 8 9 11 13 91.41185 -0.00049
68 Torsion 9 8 7 16 -179.91113 -0.00001
69 Torsion 10 5 6 15 179.94781 0.00000
70 Torsion 10 9 8 14 179.63670 -0.00000
71 Torsion 10 9 11 12 93.42562 0.00042
72 Torsion 10 9 11 13 -88.48465 -0.00047
73 Torsion 11 9 8 14 -0.25385 0.00002
74 Torsion 11 9 10 17 0.10256 -0.00002
75 Torsion 14 8 7 16 0.21707 -0.00001
76 Torsion 15 6 7 16 0.02595 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37564E-07
Largest S eigenvalue : 8.28758E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.38D-07 2.06D-06 2.53D-06 8.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 2475.0
Time prior to 1st pass: 2475.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9448322304 -1.49D+03 6.50D-04 2.72D-03 2510.4
d= 0,ls=0.0,diis 2 -715.9450997023 -2.67D-04 1.47D-04 5.04D-04 2546.5
d= 0,ls=0.0,diis 3 -715.9443042749 7.95D-04 1.40D-04 6.34D-03 2582.2
d= 0,ls=0.0,diis 4 -715.9450879732 -7.84D-04 4.44D-05 5.62D-04 2616.8
d= 0,ls=0.0,diis 5 -715.9451564428 -6.85D-05 1.27D-05 2.63D-05 2651.2
d= 0,ls=0.0,diis 6 -715.9451593005 -2.86D-06 3.66D-06 5.67D-06 2687.6
d= 0,ls=0.0,diis 7 -715.9451598694 -5.69D-07 1.21D-06 4.64D-07 2722.7
Total DFT energy = -715.945159869361
One electron energy = -2506.589478964388
Coulomb energy = 1109.836533355430
Exchange-Corr. energy = -89.833997514249
Nuclear repulsion energy = 770.641783253845
Numeric. integr. density = 93.999983203622
Total iterative time = 247.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887411D+01
MO Center= -2.3D+00, 2.8D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461759 3 O s
111 -0.081098 5 C s 72 -0.061138 3 O s
169 0.050717 7 C s 68 0.047997 3 O s
43 0.043018 2 N s 227 0.025475 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883312D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461810 1 O s
14 -0.065904 1 O s 43 0.059131 2 N s
10 0.051907 1 O s 111 -0.049385 5 C s
227 0.038862 9 C s 45 -0.028730 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880660D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553203 12 O s 302 0.461860 12 O s
314 -0.049271 12 O s 310 0.047857 12 O s
227 0.038875 9 C s 111 -0.026098 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880658D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553202 13 O s 331 0.461863 13 O s
343 -0.048747 13 O s 339 0.047732 13 O s
227 0.039601 9 C s 111 -0.028485 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875671D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461891 14 O s
368 0.054396 14 O s 223 -0.035860 9 C s
165 -0.028009 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423746D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559855 2 N s 31 0.455847 2 N s
39 0.064381 2 N s 111 0.062566 5 C s
169 -0.036162 7 C s 35 0.025677 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422734D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455911 11 N s
281 0.053372 11 N s 277 0.028121 11 N s
Vector 8 Occ=2.000000D+00 E=-9.995741D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565583 8 C s 186 0.450578 8 C s
194 0.064295 8 C s 190 0.036231 8 C s
111 0.027850 5 C s 169 -0.025006 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995506D+00
MO Center= -8.1D-01, 6.6D-02, -1.0D+00, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565618 5 C s 99 0.450175 5 C s
107 0.076191 5 C s 103 0.032063 5 C s
126 -0.027665 5 C dzz 43 -0.027523 2 N s
124 -0.026445 5 C dyy 121 -0.025426 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.977787D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450440 9 C s
223 0.078648 9 C s 111 0.049426 5 C s
219 0.034418 9 C s 285 -0.028177 11 N s
237 -0.025913 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955690D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565761 10 C s 244 0.450441 10 C s
111 0.075658 5 C s 169 -0.072267 7 C s
248 0.046670 10 C s 165 0.031719 7 C s
252 0.030881 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949573D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565710 6 C s 128 0.450562 6 C s
132 0.045950 6 C s 227 -0.043767 9 C s
111 0.042874 5 C s 136 0.035453 6 C s
223 0.026074 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933183D+00
MO Center= -5.3D-01, 2.0D+00, 3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565678 7 C s 157 0.450684 7 C s
165 0.053794 7 C s 111 0.039699 5 C s
161 0.039474 7 C s 169 -0.033025 7 C s
252 0.027531 10 C s
Vector 14 Occ=2.000000D+00 E=-1.160679D+00
MO Center= -1.5D+00, -7.3D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374034 2 N s 6 0.298147 1 O s
64 0.242933 3 O s 10 0.180552 1 O s
68 0.134055 3 O s 31 -0.129046 2 N s
39 0.117806 2 N s 2 -0.102346 1 O s
8 0.094099 1 O py 111 0.092070 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151478D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396370 11 N s 306 0.264379 12 O s
335 0.263821 13 O s 281 0.150599 11 N s
310 0.148434 12 O s 339 0.148265 13 O s
273 -0.139432 11 N s 285 0.123104 11 N s
272 -0.093700 11 N s 302 -0.090026 12 O s
Vector 16 Occ=2.000000D+00 E=-1.015938D+00
MO Center= -1.8D+00, -4.1D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.440964 3 O s 6 -0.294663 1 O s
68 0.293199 3 O s 10 -0.215696 1 O s
60 -0.146434 3 O s 37 0.138690 2 N py
2 0.100536 1 O s 59 -0.095892 3 O s
33 0.094404 2 N py 88 0.074561 4 H s
Vector 17 Occ=2.000000D+00 E=-9.906546D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359248 12 O s 335 -0.360001 13 O s
310 0.224828 12 O s 339 -0.225812 13 O s
278 0.162441 11 N px 302 -0.120082 12 O s
331 0.120366 13 O s 280 -0.116317 11 N pz
274 0.114194 11 N px 307 -0.090623 12 O px
Vector 18 Occ=2.000000D+00 E=-9.662669D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463672 14 O s 368 0.331400 14 O s
190 0.221315 8 C s 360 -0.158730 14 O s
194 0.131188 8 C s 359 -0.104208 14 O s
186 -0.098854 8 C s 367 -0.092331 14 O pz
252 0.081799 10 C s 219 0.078069 9 C s
Vector 19 Occ=2.000000D+00 E=-8.655016D-01
MO Center= -8.9D-01, -6.6D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324427 5 C s 35 0.186745 2 N s
6 -0.171721 1 O s 248 0.167531 10 C s
132 0.154873 6 C s 10 -0.134196 1 O s
99 -0.117983 5 C s 38 0.114944 2 N pz
64 -0.113238 3 O s 219 0.106833 9 C s
Vector 20 Occ=2.000000D+00 E=-8.003770D-01
MO Center= 3.5D-02, -1.2D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.300390 9 C s 35 -0.184496 2 N s
248 0.185293 10 C s 285 -0.133235 11 N s
6 0.122081 1 O s 39 -0.115068 2 N s
223 0.112845 9 C s 364 -0.112819 14 O s
215 -0.108785 9 C s 161 0.103265 7 C s
Vector 21 Occ=2.000000D+00 E=-7.544927D-01
MO Center= -2.9D-01, 8.6D-01, 8.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.288727 7 C s 132 0.284938 6 C s
219 -0.164061 9 C s 285 0.131139 11 N s
165 0.112083 7 C s 157 -0.105360 7 C s
128 -0.104676 6 C s 35 -0.102994 2 N s
111 -0.099840 5 C s 248 -0.099413 10 C s
Vector 22 Occ=2.000000D+00 E=-6.933062D-01
MO Center= -2.1D-02, -2.6D-01, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.291053 10 C s 111 -0.223523 5 C s
35 -0.165262 2 N s 277 -0.163818 11 N s
285 0.148626 11 N s 103 0.139813 5 C s
252 0.116565 10 C s 306 0.116477 12 O s
335 0.114910 13 O s 161 -0.104136 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423789D-01
MO Center= -2.0D-01, 6.5D-01, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.245287 8 C s 132 0.242126 6 C s
277 0.158934 11 N s 35 -0.146835 2 N s
364 0.132046 14 O s 161 -0.127631 7 C s
103 0.119790 5 C s 368 0.112581 14 O s
136 0.111610 6 C s 10 0.106911 1 O s
Vector 24 Occ=2.000000D+00 E=-6.046349D-01
MO Center= -1.1D+00, -3.0D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.301292 5 C s 169 -0.200075 7 C s
38 -0.172408 2 N pz 67 0.165814 3 O pz
36 -0.154125 2 N px 65 0.141762 3 O px
248 0.118379 10 C s 34 -0.115170 2 N pz
63 0.112128 3 O pz 71 0.110265 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.882876D-01
MO Center= 5.1D-03, 5.4D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.225094 7 C s 169 -0.196690 7 C s
248 0.169592 10 C s 111 0.161434 5 C s
190 -0.156550 8 C s 221 -0.137103 9 C py
103 -0.129327 5 C s 192 0.125440 8 C py
219 -0.112686 9 C s 134 0.098047 6 C py
Vector 26 Occ=2.000000D+00 E=-5.364675D-01
MO Center= 2.6D-01, -6.4D-01, -1.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.256482 5 C s 227 -0.235620 9 C s
277 0.214543 11 N s 306 -0.185804 12 O s
335 -0.185242 13 O s 310 -0.180295 12 O s
339 -0.178988 13 O s 10 -0.152134 1 O s
6 -0.137498 1 O s 285 0.130827 11 N s
Vector 27 Occ=2.000000D+00 E=-5.335395D-01
MO Center= -6.0D-01, -7.5D-01, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.287869 1 O s 6 0.255640 1 O s
8 -0.188688 1 O py 111 -0.164830 5 C s
35 -0.156658 2 N s 37 0.146518 2 N py
4 -0.133159 1 O py 277 0.128387 11 N s
335 -0.118420 13 O s 306 -0.117431 12 O s
Vector 28 Occ=2.000000D+00 E=-5.127072D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252095 2 N px 38 -0.190131 2 N pz
40 0.164818 2 N px 32 0.163870 2 N px
7 0.139548 1 O px 42 -0.124566 2 N pz
34 -0.123563 2 N pz 65 0.113169 3 O px
9 -0.105513 1 O pz 37 0.105581 2 N py
Vector 29 Occ=2.000000D+00 E=-5.040729D-01
MO Center= 7.2D-01, -4.8D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.215274 11 N py 280 0.155459 11 N pz
275 0.141348 11 N py 283 0.128250 11 N py
308 0.109121 12 O py 276 0.101639 11 N pz
337 0.101808 13 O py 284 0.098706 11 N pz
200 -0.097899 8 C py 227 -0.097957 9 C s
Vector 30 Occ=2.000000D+00 E=-4.950593D-01
MO Center= 2.5D-01, -1.9D-02, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316409 7 C s 227 -0.244248 9 C s
285 0.205968 11 N s 230 -0.194249 9 C pz
200 -0.160057 8 C py 103 -0.146936 5 C s
228 -0.144591 9 C px 111 -0.140252 5 C s
278 0.127315 11 N px 339 -0.115156 13 O s
Vector 31 Occ=2.000000D+00 E=-4.776108D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252730 12 O s 339 -0.251185 13 O s
307 0.225644 12 O px 306 0.218080 12 O s
335 -0.216850 13 O s 278 -0.193900 11 N px
338 -0.174148 13 O pz 303 0.157523 12 O px
311 0.143805 12 O px 280 0.142204 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.561577D-01
MO Center= -1.7D-01, 1.9D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.198287 8 C s 368 -0.157481 14 O s
364 -0.154550 14 O s 250 -0.136886 10 C py
409 0.128760 17 H s 219 -0.121873 9 C s
251 -0.117127 10 C pz 246 -0.099815 10 C py
367 -0.099646 14 O pz 408 0.099802 17 H s
Vector 33 Occ=2.000000D+00 E=-4.516783D-01
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.228386 7 C s 68 0.172209 3 O s
66 0.150453 3 O py 64 0.145877 3 O s
111 -0.143690 5 C s 135 0.127223 6 C pz
89 -0.121710 4 H s 227 -0.118723 9 C s
67 0.116102 3 O pz 70 0.111460 3 O py
Vector 34 Occ=2.000000D+00 E=-4.500274D-01
MO Center= -7.2D-01, -1.5D-02, -9.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203337 3 O py 68 0.194622 3 O s
111 -0.162487 5 C s 70 0.151018 3 O py
62 0.141759 3 O py 64 0.134628 3 O s
8 0.120620 1 O py 37 -0.120777 2 N py
10 -0.106604 1 O s 89 -0.105878 4 H s
Vector 35 Occ=2.000000D+00 E=-4.283695D-01
MO Center= -3.4D-01, 9.2D-01, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.195077 7 C py 250 0.153698 10 C py
399 0.153106 16 H s 159 0.137184 7 C py
409 -0.122836 17 H s 398 0.110525 16 H s
246 0.105413 10 C py 135 -0.103654 6 C pz
389 0.103617 15 H s 111 0.101026 5 C s
Vector 36 Occ=2.000000D+00 E=-4.007323D-01
MO Center= 2.4D-01, 8.7D-01, 8.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.168689 8 C px 365 0.140125 14 O px
193 -0.128237 8 C pz 369 0.114005 14 O px
220 0.112123 9 C px 187 0.107958 8 C px
367 -0.100965 14 O pz 162 0.096600 7 C px
361 0.095239 14 O px 195 0.094244 8 C px
Vector 37 Occ=2.000000D+00 E=-3.839054D-01
MO Center= 3.8D-01, 1.5D+00, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.231898 14 O pz 368 0.225697 14 O s
193 -0.185801 8 C pz 364 0.181548 14 O s
363 0.165297 14 O pz 371 0.154501 14 O pz
366 0.144373 14 O py 189 -0.125953 8 C pz
191 -0.115597 8 C px 365 0.109604 14 O px
Vector 38 Occ=2.000000D+00 E=-3.734023D-01
MO Center= -3.3D-01, 1.2D+00, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.248667 7 C s 227 -0.170206 9 C s
163 0.157481 7 C py 134 -0.153411 6 C py
399 0.149710 16 H s 105 0.145242 5 C py
192 -0.133983 8 C py 200 -0.130973 8 C py
398 0.121537 16 H s 250 -0.111784 10 C py
Vector 39 Occ=2.000000D+00 E=-3.477783D-01
MO Center= -1.5D+00, 1.9D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.272134 3 O px 69 0.243138 3 O px
67 -0.207463 3 O pz 61 0.185871 3 O px
71 -0.185319 3 O pz 63 -0.141709 3 O pz
66 0.116253 3 O py 70 0.103821 3 O py
7 -0.100832 1 O px 365 0.095135 14 O px
Vector 40 Occ=2.000000D+00 E=-3.393126D-01
MO Center= -5.5D-01, 1.2D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174263 1 O px 11 0.150547 1 O px
365 0.145466 14 O px 9 -0.133831 1 O pz
104 -0.123734 5 C px 369 0.120943 14 O px
3 0.119283 1 O px 13 -0.115628 1 O pz
65 -0.109524 3 O px 367 -0.107784 14 O pz
Vector 41 Occ=2.000000D+00 E=-3.113864D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.295956 1 O pz 13 0.265562 1 O pz
7 0.258173 1 O px 11 0.238109 1 O px
5 0.204199 1 O pz 3 0.179418 1 O px
66 -0.175120 3 O py 70 -0.155335 3 O py
43 -0.143852 2 N s 169 -0.138998 7 C s
Vector 42 Occ=2.000000D+00 E=-3.034482D-01
MO Center= 4.4D-01, 4.8D-02, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.170606 12 O pz 336 -0.160244 13 O px
313 0.145341 12 O pz 220 -0.143992 9 C px
133 0.136583 6 C px 340 -0.133988 13 O px
305 0.118541 12 O pz 162 0.114906 7 C px
332 -0.112227 13 O px 224 -0.110817 9 C px
Vector 43 Occ=2.000000D+00 E=-2.971221D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275715 12 O py 337 -0.244918 13 O py
312 0.237465 12 O py 341 -0.213586 13 O py
338 -0.192761 13 O pz 304 0.188699 12 O py
333 -0.166754 13 O py 342 -0.163387 13 O pz
309 0.149809 12 O pz 334 -0.132439 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.775838D-01
MO Center= 1.8D+00, -9.8D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.209383 13 O px 340 -0.198319 13 O px
111 0.191136 5 C s 309 -0.183642 12 O pz
227 -0.180003 9 C s 313 -0.171330 12 O pz
308 0.158230 12 O py 307 -0.155350 12 O px
312 0.145638 12 O py 332 -0.144816 13 O px
Vector 45 Occ=2.000000D+00 E=-2.620173D-01
MO Center= 8.0D-01, -2.1D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.236051 13 O px 340 0.207032 13 O px
309 -0.191353 12 O pz 313 -0.169677 12 O pz
332 0.162781 13 O px 308 0.146166 12 O py
305 -0.131825 12 O pz 312 0.130301 12 O py
162 0.121865 7 C px 249 -0.105123 10 C px
Vector 46 Occ=2.000000D+00 E=-2.376110D-01
MO Center= 1.2D-02, -1.2D-01, -5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152338 1 O px 11 0.147512 1 O px
336 -0.140865 13 O px 365 -0.132376 14 O px
340 -0.125580 13 O px 309 0.124021 12 O pz
220 0.120584 9 C px 104 -0.119696 5 C px
369 -0.116341 14 O px 9 -0.114678 1 O pz
Vector 47 Occ=2.000000D+00 E=-2.333149D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.333903 14 O py 169 0.328550 7 C s
370 -0.306227 14 O py 227 -0.285096 9 C s
362 -0.231980 14 O py 365 0.196391 14 O px
200 -0.192665 8 C py 369 0.182360 14 O px
285 0.179346 11 N s 196 0.149698 8 C py
Vector 48 Occ=0.000000D+00 E=-1.654750D-01
MO Center= -5.6D-01, 4.8D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222584 2 N px 36 0.215551 2 N px
11 -0.167785 1 O px 42 -0.168492 2 N pz
38 -0.164040 2 N pz 7 -0.158024 1 O px
32 0.142085 2 N px 365 -0.140763 14 O px
369 -0.133811 14 O px 13 0.127769 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.264513D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305905 11 N py 279 0.284945 11 N py
227 0.248046 9 C s 284 0.241081 11 N pz
280 0.224206 11 N pz 312 -0.224163 12 O py
341 -0.222101 13 O py 308 -0.207915 12 O py
337 -0.208122 13 O py 275 0.188222 11 N py
Vector 50 Occ=0.000000D+00 E=-8.638186D-02
MO Center= -1.8D-01, 6.2D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.238757 9 C px 166 -0.234046 7 C px
253 -0.222724 10 C px 137 0.221054 6 C px
257 -0.209560 10 C px 170 -0.207147 7 C px
141 0.194510 6 C px 220 0.188125 9 C px
228 0.180290 9 C px 168 0.176448 7 C pz
Vector 51 Occ=0.000000D+00 E=-5.461253D-02
MO Center= -2.3D+00, -7.1D-02, -3.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.181327 5 C s 227 -0.865082 9 C s
391 -0.814610 15 H s 169 -0.778323 7 C s
91 -0.686804 4 H s 142 0.684139 6 C py
411 -0.543036 17 H s 172 0.520996 7 C pz
258 -0.474610 10 C py 140 0.466877 6 C s
Vector 52 Occ=0.000000D+00 E=-5.041501D-02
MO Center= -2.6D-01, 6.0D-01, -5.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.436610 5 C px 114 -0.345379 5 C pz
108 0.308263 5 C px 257 -0.309728 10 C px
195 0.277133 8 C px 141 -0.236642 6 C px
110 -0.229658 5 C pz 197 -0.208212 8 C pz
104 0.205269 5 C px 191 0.203711 8 C px
Vector 53 Occ=0.000000D+00 E=-2.378711D-02
MO Center= -2.1D+00, -3.2D-01, -3.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.523943 5 C s 43 -1.443382 2 N s
227 -1.348034 9 C s 169 -1.233220 7 C s
391 -1.168500 15 H s 142 1.122793 6 C py
91 0.937063 4 H s 90 0.836456 4 H s
140 0.779931 6 C s 172 0.747986 7 C pz
Vector 54 Occ=0.000000D+00 E=-1.384821D-02
MO Center= -1.3D+00, 1.9D+00, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.770507 5 C s 43 2.335991 2 N s
401 -2.162767 16 H s 285 1.888412 11 N s
171 1.808886 7 C py 391 -1.681019 15 H s
114 1.617965 5 C pz 113 1.486963 5 C py
229 1.449133 9 C py 227 -1.399683 9 C s
Vector 55 Occ=0.000000D+00 E=-4.744089D-03
MO Center= -2.6D-01, -8.0D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.973046 7 C s 411 3.622760 17 H s
258 3.324455 10 C py 229 -2.284854 9 C py
43 -1.824563 2 N s 391 -1.822528 15 H s
227 -1.662639 9 C s 111 -1.339270 5 C s
114 -1.269325 5 C pz 257 -1.208441 10 C px
Vector 56 Occ=0.000000D+00 E= 9.427322D-03
MO Center= -2.5D-01, -2.5D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.118411 9 C s 285 -3.909522 11 N s
111 -3.268100 5 C s 43 -3.239010 2 N s
142 -2.204531 6 C py 114 -1.923109 5 C pz
411 -1.849025 17 H s 256 1.839078 10 C s
200 1.767654 8 C py 172 -1.640600 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.270456D-02
MO Center= -9.0D-01, 2.6D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.511587 16 H s 391 -4.195626 15 H s
171 -4.043711 7 C py 169 2.695228 7 C s
229 -2.460781 9 C py 111 -2.173034 5 C s
142 2.130969 6 C py 43 1.974855 2 N s
141 -1.949765 6 C px 170 1.686378 7 C px
Vector 58 Occ=0.000000D+00 E= 3.034379D-02
MO Center= -8.3D-01, 4.6D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.874229 9 C px 257 -0.764039 10 C px
141 -0.630506 6 C px 230 -0.582503 9 C pz
314 0.572172 12 O s 343 -0.572848 13 O s
199 -0.562088 8 C px 286 -0.530237 11 N px
259 0.503068 10 C pz 143 0.479395 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.608682D-02
MO Center= -1.7D-01, -8.4D-02, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.554307 9 C s 111 -4.120372 5 C s
391 3.640710 15 H s 230 3.287309 9 C pz
228 2.755298 9 C px 285 -2.764638 11 N s
200 2.613571 8 C py 142 -2.331128 6 C py
114 2.288148 5 C pz 401 -2.203943 16 H s
Vector 60 Occ=0.000000D+00 E= 5.162240D-02
MO Center= -1.8D-01, 1.2D+00, 3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.935387 7 C px 172 -0.773157 7 C pz
257 -0.709841 10 C px 141 -0.470518 6 C px
259 0.467204 10 C pz 171 0.375055 7 C py
112 0.363154 5 C px 228 0.352848 9 C px
143 0.342969 6 C pz 195 -0.332765 8 C px
Vector 61 Occ=0.000000D+00 E= 5.735027D-02
MO Center= -5.7D-01, -3.2D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.709430 5 C s 169 -8.899636 7 C s
227 -4.958013 9 C s 142 4.631418 6 C py
43 -4.093968 2 N s 411 -3.658998 17 H s
143 3.130763 6 C pz 258 -3.018406 10 C py
172 2.561339 7 C pz 257 2.387787 10 C px
Vector 62 Occ=0.000000D+00 E= 6.709258D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.228290 13 O s 314 -0.983212 12 O s
141 -0.944551 6 C px 257 0.797548 10 C px
143 0.733830 6 C pz 286 0.694884 11 N px
201 -0.533221 8 C pz 259 -0.525260 10 C pz
288 -0.499981 11 N pz 199 0.453355 8 C px
Vector 63 Occ=0.000000D+00 E= 7.025413D-02
MO Center= 3.0D-01, 2.6D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.489329 7 C s 111 5.069520 5 C s
285 -4.190576 11 N s 142 3.456917 6 C py
14 2.134786 1 O s 45 2.097696 2 N py
201 -1.938563 8 C pz 314 1.853686 12 O s
401 1.842455 16 H s 227 -1.729597 9 C s
Vector 64 Occ=0.000000D+00 E= 7.483392D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.783132 5 C s 43 8.406639 2 N s
142 5.377322 6 C py 227 -5.101896 9 C s
114 5.035009 5 C pz 169 -5.025105 7 C s
172 4.569240 7 C pz 72 -3.950798 3 O s
391 -3.602426 15 H s 401 -3.372167 16 H s
Vector 65 Occ=0.000000D+00 E= 7.912886D-02
MO Center= -6.1D-01, 4.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.265346 5 C px 114 -1.705375 5 C pz
141 -1.058558 6 C px 257 -0.994064 10 C px
113 0.890701 5 C py 143 0.832789 6 C pz
199 -0.801214 8 C px 142 -0.661106 6 C py
44 -0.634581 2 N px 201 0.622565 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.104035D-02
MO Center= -1.2D-01, 3.9D-02, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.433834 5 C s 142 6.053021 6 C py
169 -5.993131 7 C s 227 -5.115694 9 C s
228 3.386328 9 C px 172 3.368506 7 C pz
230 3.209954 9 C pz 391 -2.680685 15 H s
200 -2.647311 8 C py 43 -2.606723 2 N s
Vector 67 Occ=0.000000D+00 E= 8.526645D-02
MO Center= -1.2D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.829072 5 C s 169 -6.971843 7 C s
171 4.724645 7 C py 229 4.429934 9 C py
401 -4.416662 16 H s 258 -4.160634 10 C py
72 3.986131 3 O s 113 3.998884 5 C py
257 2.621713 10 C px 411 -2.575724 17 H s
Vector 68 Occ=0.000000D+00 E= 8.750677D-02
MO Center= -6.2D-01, 9.4D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.598279 5 C s 169 -6.105960 7 C s
171 3.206053 7 C py 43 -3.168554 2 N s
113 2.897803 5 C py 172 2.897117 7 C pz
257 2.844137 10 C px 259 2.520377 10 C pz
391 -2.441020 15 H s 258 -2.259866 10 C py
Vector 69 Occ=0.000000D+00 E= 1.013029D-01
MO Center= 6.8D-02, -1.2D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 25.059953 5 C s 169 -17.801352 7 C s
258 -9.560471 10 C py 411 -9.160911 17 H s
143 6.044364 6 C pz 257 5.505178 10 C px
227 -5.097261 9 C s 229 4.576318 9 C py
142 4.547328 6 C py 198 3.039782 8 C s
Vector 70 Occ=0.000000D+00 E= 1.020449D-01
MO Center= -2.2D-01, 3.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.666963 9 C s 111 18.821065 5 C s
285 11.099440 11 N s 230 -9.454189 9 C pz
200 -8.033079 8 C py 228 -7.914324 9 C px
142 7.121084 6 C py 259 6.927768 10 C pz
199 6.196285 8 C px 257 5.494245 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079622D-01
MO Center= 6.0D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.057718 5 C px 257 -2.346528 10 C px
114 -2.204148 5 C pz 259 2.179876 10 C pz
343 -1.973201 13 O s 314 1.869727 12 O s
111 1.838068 5 C s 286 -1.820282 11 N px
258 -1.569806 10 C py 143 1.508286 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.118903D-01
MO Center= -4.0D-01, 3.3D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.931205 2 N s 169 -5.512423 7 C s
227 5.271138 9 C s 258 -4.982561 10 C py
411 -4.573061 17 H s 14 -4.231520 1 O s
401 3.594035 16 H s 230 3.280720 9 C pz
142 -3.146972 6 C py 199 -3.025753 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140496D-01
MO Center= 5.0D-01, 5.9D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.775348 12 O s 343 -3.780324 13 O s
286 -2.612158 11 N px 288 1.915091 11 N pz
141 -1.799622 6 C px 170 1.724970 7 C px
143 1.285038 6 C pz 287 -1.269067 11 N py
172 -1.250206 7 C pz 315 -1.142988 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221350D-01
MO Center= -2.8D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.736013 5 C s 171 -9.784555 7 C py
169 -9.590378 7 C s 142 8.732488 6 C py
401 7.897835 16 H s 285 -6.594066 11 N s
43 -5.565952 2 N s 229 -5.479955 9 C py
228 4.673729 9 C px 258 4.627183 10 C py
Vector 75 Occ=0.000000D+00 E= 1.235567D-01
MO Center= 1.5D-02, 4.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -4.838729 13 O s 228 4.734810 9 C px
314 4.621388 12 O s 286 -4.500293 11 N px
230 -3.772481 9 C pz 288 3.326089 11 N pz
199 -2.394096 8 C px 229 2.285171 9 C py
287 -2.160096 11 N py 201 2.050534 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.306492D-01
MO Center= -9.1D-01, 1.5D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.630857 7 C s 111 -16.787073 5 C s
391 -9.759434 15 H s 171 -8.539588 7 C py
227 -8.216607 9 C s 200 -8.059091 8 C py
143 -7.835450 6 C pz 401 7.754456 16 H s
141 -6.882614 6 C px 229 -6.775663 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439854D-01
MO Center= -1.6D-01, 7.4D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.142152 7 C s 227 -19.578292 9 C s
200 -15.115853 8 C py 43 -13.012545 2 N s
114 -9.300321 5 C pz 199 7.873449 8 C px
229 -7.697465 9 C py 170 6.502528 7 C px
230 -5.874893 9 C pz 171 -5.574945 7 C py
Vector 78 Occ=0.000000D+00 E= 1.482006D-01
MO Center= 9.2D-02, 2.9D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.491183 7 C s 227 -18.898818 9 C s
111 -14.777909 5 C s 200 -11.097247 8 C py
199 10.166491 8 C px 229 -9.784499 9 C py
230 -9.687363 9 C pz 201 7.499372 8 C pz
171 -5.118473 7 C py 258 5.034849 10 C py
Vector 79 Occ=0.000000D+00 E= 1.512098D-01
MO Center= 1.4D-01, 7.4D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.537688 8 C px 228 -5.137034 9 C px
170 -4.597814 7 C px 112 -4.557923 5 C px
257 4.575792 10 C px 141 4.533551 6 C px
172 3.705341 7 C pz 201 -3.573899 8 C pz
259 -3.365932 10 C pz 143 -3.322148 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.519077D-01
MO Center= -1.4D-01, -3.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 23.874942 5 C s 43 -16.842369 2 N s
169 -16.138349 7 C s 143 8.188841 6 C pz
142 5.933953 6 C py 14 5.332387 1 O s
285 -5.225952 11 N s 114 -5.194819 5 C pz
259 4.546597 10 C pz 230 3.696985 9 C pz
Vector 81 Occ=0.000000D+00 E= 1.611803D-01
MO Center= -2.3D-01, 2.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.983898 9 C s 111 -27.653581 5 C s
200 21.555644 8 C py 172 -15.387266 7 C pz
199 -11.835585 8 C px 230 10.771894 9 C pz
170 -10.443541 7 C px 169 -10.152016 7 C s
285 -8.277742 11 N s 142 -7.870162 6 C py
Vector 82 Occ=0.000000D+00 E= 1.661903D-01
MO Center= 3.6D-02, 3.9D-02, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.126873 5 C s 169 -18.040493 7 C s
285 -11.909065 11 N s 230 8.700845 9 C pz
227 6.786673 9 C s 113 6.396539 5 C py
228 5.793145 9 C px 171 5.749254 7 C py
200 5.455881 8 C py 45 -5.222971 2 N py
Vector 83 Occ=0.000000D+00 E= 1.727349D-01
MO Center= -4.0D-01, -1.5D-01, -9.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.685047 5 C s 227 -4.655986 9 C s
314 -4.476245 12 O s 343 4.023552 13 O s
286 3.805119 11 N px 288 -3.130180 11 N pz
228 -3.100201 9 C px 112 3.034275 5 C px
230 2.937911 9 C pz 172 2.772566 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762534D-01
MO Center= 2.5D-01, 5.4D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 30.953914 9 C s 169 -26.520574 7 C s
200 16.204831 8 C py 229 15.312479 9 C py
172 -12.755263 7 C pz 170 -12.503130 7 C px
142 -8.851415 6 C py 111 -7.610864 5 C s
43 7.534663 2 N s 140 -7.409834 6 C s
Vector 85 Occ=0.000000D+00 E= 1.771793D-01
MO Center= -6.4D-01, -1.2D-01, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.518279 5 C s 169 -39.368894 7 C s
227 -25.190935 9 C s 142 20.829766 6 C py
172 13.612030 7 C pz 114 12.115226 5 C pz
143 10.718031 6 C pz 170 9.342875 7 C px
230 8.288783 9 C pz 113 7.970786 5 C py
Vector 86 Occ=0.000000D+00 E= 1.862655D-01
MO Center= -2.5D-01, 1.6D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.830714 7 C s 227 -20.355691 9 C s
200 -11.495441 8 C py 230 -10.618802 9 C pz
199 8.479373 8 C px 142 6.915483 6 C py
229 -6.593602 9 C py 170 6.368232 7 C px
172 5.605398 7 C pz 228 -5.361529 9 C px
Vector 87 Occ=0.000000D+00 E= 1.981764D-01
MO Center= -5.5D-01, -6.5D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 4.273160 9 C pz 112 4.168524 5 C px
229 -4.173095 9 C py 285 -4.182108 11 N s
343 3.312436 13 O s 227 -3.197179 9 C s
288 -2.737546 11 N pz 170 2.471018 7 C px
286 2.338807 11 N px 143 2.282667 6 C pz
Vector 88 Occ=0.000000D+00 E= 1.989173D-01
MO Center= 2.7D-01, 5.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.507540 9 C s 285 17.071454 11 N s
169 -13.399217 7 C s 229 13.384734 9 C py
200 11.334428 8 C py 172 -10.525737 7 C pz
228 -10.354535 9 C px 170 -9.438555 7 C px
111 -8.313872 5 C s 43 -8.175286 2 N s
Vector 89 Occ=0.000000D+00 E= 2.061595D-01
MO Center= -3.6D-01, 5.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.308625 9 C s 169 -17.745370 7 C s
200 13.675415 8 C py 172 -13.270440 7 C pz
229 10.897570 9 C py 170 -10.001911 7 C px
43 -9.936172 2 N s 111 -7.912251 5 C s
142 -7.826155 6 C py 140 -7.565666 6 C s
Vector 90 Occ=0.000000D+00 E= 2.207092D-01
MO Center= -3.4D-01, 3.1D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 34.555651 5 C s 169 -24.168506 7 C s
43 -14.097098 2 N s 142 11.100042 6 C py
285 -6.967873 11 N s 258 -6.811547 10 C py
391 -5.887691 15 H s 230 5.542197 9 C pz
201 -5.236843 8 C pz 411 -5.093401 17 H s
Vector 91 Occ=0.000000D+00 E= 2.284495D-01
MO Center= 2.5D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.378412 5 C s 227 -14.983248 9 C s
43 -11.348201 2 N s 200 -7.917758 8 C py
172 7.503727 7 C pz 285 -7.200849 11 N s
140 6.607121 6 C s 142 6.522923 6 C py
170 6.417552 7 C px 229 -6.179839 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356970D-01
MO Center= 9.4D-02, -2.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.102013 9 C s 111 18.523061 5 C s
285 9.807620 11 N s 43 -8.548350 2 N s
230 -8.374408 9 C pz 259 7.420742 10 C pz
228 -6.158249 9 C px 142 6.088246 6 C py
200 -5.679129 8 C py 170 5.282213 7 C px
Vector 93 Occ=0.000000D+00 E= 2.395526D-01
MO Center= 1.7D-01, -3.2D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.900049 5 C s 169 -5.409745 7 C s
44 -3.261289 2 N px 200 2.570728 8 C py
230 2.348646 9 C pz 201 -2.276100 8 C pz
142 2.253880 6 C py 286 -1.758084 11 N px
172 1.593333 7 C pz 15 1.438267 1 O px
Vector 94 Occ=0.000000D+00 E= 2.478792D-01
MO Center= -8.2D-01, 5.8D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.635307 5 C s 169 -47.431307 7 C s
142 23.265053 6 C py 227 -15.349000 9 C s
230 14.158860 9 C pz 143 13.339030 6 C pz
228 11.566262 9 C px 172 10.356050 7 C pz
114 8.661966 5 C pz 170 8.329375 7 C px
Vector 95 Occ=0.000000D+00 E= 2.518578D-01
MO Center= 5.0D-01, -5.3D-01, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 28.940822 5 C s 169 -15.054794 7 C s
227 -11.340227 9 C s 142 8.183444 6 C py
143 6.446764 6 C pz 170 5.571385 7 C px
172 4.379929 7 C pz 44 -3.992887 2 N px
257 3.917811 10 C px 230 2.979748 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.592034D-01
MO Center= -7.9D-01, 2.2D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.243484 7 C s 111 -14.501235 5 C s
43 -9.222914 2 N s 258 8.345050 10 C py
114 -7.167455 5 C pz 285 -6.807968 11 N s
14 6.181439 1 O s 401 -5.622853 16 H s
229 -5.554223 9 C py 113 -5.504068 5 C py
Vector 97 Occ=0.000000D+00 E= 2.615393D-01
MO Center= 2.2D-01, 6.6D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.042798 5 C s 227 -43.454394 9 C s
200 -19.498234 8 C py 169 -18.242267 7 C s
172 18.333086 7 C pz 142 16.904899 6 C py
143 13.717905 6 C pz 259 11.672328 10 C pz
257 10.699522 10 C px 43 -10.349234 2 N s
Vector 98 Occ=0.000000D+00 E= 2.658598D-01
MO Center= 9.5D-01, -1.0D+00, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.355889 11 N px 343 5.796857 13 O s
314 -5.675019 12 O s 112 5.406245 5 C px
288 -5.326769 11 N pz 257 -3.869805 10 C px
287 3.413746 11 N py 44 -3.222495 2 N px
114 -2.599311 5 C pz 170 2.513969 7 C px
Vector 99 Occ=0.000000D+00 E= 2.698270D-01
MO Center= -3.6D-01, -2.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.132803 5 C s 227 -22.993517 9 C s
142 8.295440 6 C py 171 -8.289648 7 C py
170 8.178197 7 C px 143 8.113036 6 C pz
257 7.374499 10 C px 200 -6.905754 8 C py
172 6.638673 7 C pz 259 6.133491 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.764410D-01
MO Center= -4.0D-01, 2.1D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.116547 7 C s 227 -33.871300 9 C s
111 -21.499161 5 C s 200 -20.219075 8 C py
229 -18.570194 9 C py 171 -16.805241 7 C py
170 14.760843 7 C px 258 13.614347 10 C py
199 13.192367 8 C px 142 12.963898 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805835D-01
MO Center= 5.7D-01, 2.1D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.042740 9 C s 111 -23.538338 5 C s
200 18.189667 8 C py 285 -15.939899 11 N s
230 15.731390 9 C pz 169 -13.299569 7 C s
199 -13.144289 8 C px 172 -12.356725 7 C pz
228 12.199709 9 C px 170 -8.501692 7 C px
Vector 102 Occ=0.000000D+00 E= 2.862894D-01
MO Center= 5.1D-01, -7.4D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.805601 11 N s 114 -10.929783 5 C pz
43 -8.033764 2 N s 46 6.764159 2 N pz
112 -6.389603 5 C px 259 5.421678 10 C pz
44 5.124655 2 N px 140 -5.131619 6 C s
172 -4.934940 7 C pz 230 -4.944002 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.927649D-01
MO Center= 3.8D-01, -7.8D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.726274 5 C s 114 8.685929 5 C pz
285 8.356501 11 N s 230 7.934607 9 C pz
172 7.160011 7 C pz 171 6.863128 7 C py
113 6.202057 5 C py 223 -6.107940 9 C s
227 -5.854387 9 C s 259 -5.827740 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.003661D-01
MO Center= 7.5D-01, -3.9D-01, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.089381 5 C px 114 -5.086155 5 C pz
44 -3.479806 2 N px 46 3.115401 2 N pz
141 -2.543355 6 C px 259 2.237514 10 C pz
169 2.152497 7 C s 113 1.933247 5 C py
143 1.885964 6 C pz 170 1.875238 7 C px
Vector 105 Occ=0.000000D+00 E= 3.087261D-01
MO Center= -3.5D-01, 7.3D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.722897 5 C s 227 -26.439735 9 C s
142 17.968623 6 C py 169 -15.244120 7 C s
172 15.128733 7 C pz 170 11.852323 7 C px
200 -6.959433 8 C py 259 5.959986 10 C pz
140 5.876963 6 C s 143 5.667764 6 C pz
Vector 106 Occ=0.000000D+00 E= 3.101286D-01
MO Center= -3.5D-01, 5.3D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 35.961823 7 C s 227 -23.236799 9 C s
230 -18.477120 9 C pz 200 -18.090099 8 C py
111 -14.248401 5 C s 199 12.847184 8 C px
228 -10.949160 9 C px 259 9.010247 10 C pz
114 -8.337037 5 C pz 44 8.006462 2 N px
Vector 107 Occ=0.000000D+00 E= 3.119526D-01
MO Center= 1.0D+00, -1.4D-01, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.703695 7 C s 111 -6.285534 5 C s
227 -6.136772 9 C s 199 5.996350 8 C px
228 -5.032627 9 C px 114 -4.307433 5 C pz
230 -4.298249 9 C pz 200 -4.115873 8 C py
259 3.085180 10 C pz 229 -2.969182 9 C py
Vector 108 Occ=0.000000D+00 E= 3.237505D-01
MO Center= 1.2D+00, 5.5D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.980486 9 C pz 314 -6.413271 12 O s
343 6.206005 13 O s 228 -6.085759 9 C px
286 5.768050 11 N px 201 -4.408144 8 C pz
288 -4.289603 11 N pz 199 3.586426 8 C px
200 3.604182 8 C py 227 3.194382 9 C s
Vector 109 Occ=0.000000D+00 E= 3.351049D-01
MO Center= 7.8D-01, 2.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.098661 7 C s 111 16.919792 5 C s
114 8.023294 5 C pz 200 6.636752 8 C py
46 -5.747991 2 N pz 72 -5.015544 3 O s
44 -4.650764 2 N px 112 4.215942 5 C px
113 4.151969 5 C py 285 -4.055211 11 N s
Vector 110 Occ=0.000000D+00 E= 3.414663D-01
MO Center= -9.1D-02, 6.8D-02, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.564001 5 C s 169 -24.931370 7 C s
229 13.049358 9 C py 258 -11.450089 10 C py
171 10.504116 7 C py 72 -9.600461 3 O s
43 8.333180 2 N s 401 -5.684186 16 H s
114 5.620360 5 C pz 411 -5.400427 17 H s
Vector 111 Occ=0.000000D+00 E= 3.471026D-01
MO Center= 2.8D-02, 9.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.162924 5 C s 142 9.024130 6 C py
114 -8.000681 5 C pz 169 -7.784557 7 C s
257 6.866653 10 C px 391 -6.314692 15 H s
229 6.218192 9 C py 198 6.163089 8 C s
259 6.085680 10 C pz 201 -5.894056 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.619398D-01
MO Center= 1.0D-01, 8.8D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.649031 10 C pz 169 -10.471786 7 C s
228 -10.237800 9 C px 43 9.644684 2 N s
111 9.485509 5 C s 230 -9.339598 9 C pz
257 7.771447 10 C px 229 7.260473 9 C py
171 5.933773 7 C py 14 -5.894823 1 O s
Vector 113 Occ=0.000000D+00 E= 3.679229D-01
MO Center= -5.5D-01, 3.4D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.620080 5 C s 227 -16.962237 9 C s
43 8.254911 2 N s 285 7.518237 11 N s
14 -6.719542 1 O s 169 -6.165994 7 C s
45 -6.074700 2 N py 142 6.068238 6 C py
72 -5.958940 3 O s 143 5.742035 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.781049D-01
MO Center= -4.2D-01, 9.8D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.180561 9 C s 111 -12.870383 5 C s
200 11.464708 8 C py 169 -9.845546 7 C s
172 -9.172768 7 C pz 285 8.590753 11 N s
140 -7.812830 6 C s 229 7.458174 9 C py
170 -7.125842 7 C px 142 -6.446953 6 C py
Vector 115 Occ=0.000000D+00 E= 3.852300D-01
MO Center= -1.3D+00, 6.3D-03, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.098594 5 C s 169 -43.888847 7 C s
43 -27.543946 2 N s 72 19.314017 3 O s
142 15.740309 6 C py 285 15.436492 11 N s
227 -12.826439 9 C s 229 10.806645 9 C py
257 9.206423 10 C px 143 8.759048 6 C pz
Vector 116 Occ=0.000000D+00 E= 3.901687D-01
MO Center= 6.0D-01, -2.9D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 53.793045 9 C s 111 -35.729876 5 C s
200 26.716835 8 C py 43 18.195509 2 N s
142 -17.883243 6 C py 172 -17.779246 7 C pz
170 -16.463917 7 C px 169 -14.978873 7 C s
199 -15.006511 8 C px 14 -12.226975 1 O s
Vector 117 Occ=0.000000D+00 E= 3.999528D-01
MO Center= 1.0D+00, -2.3D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.338482 7 C s 230 -19.606443 9 C pz
227 -16.446249 9 C s 228 -13.427575 9 C px
111 -11.393129 5 C s 287 -9.568796 11 N py
372 9.460309 14 O s 199 8.342722 8 C px
200 -7.524248 8 C py 201 7.025280 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123910D-01
MO Center= 1.1D+00, -9.4D-01, 8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.483916 11 N s 111 -34.470862 5 C s
169 15.069411 7 C s 343 -12.683920 13 O s
314 -12.603269 12 O s 227 11.812622 9 C s
228 -11.564376 9 C px 229 10.893983 9 C py
172 -9.989411 7 C pz 140 -9.762302 6 C s
Vector 119 Occ=0.000000D+00 E= 4.255978D-01
MO Center= -4.1D-01, -1.4D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.171841 5 C s 285 -19.722488 11 N s
169 -16.945034 7 C s 252 11.244212 10 C s
72 9.966341 3 O s 227 -9.398919 9 C s
136 9.321011 6 C s 143 8.589988 6 C pz
43 -8.202740 2 N s 230 8.083172 9 C pz
Vector 120 Occ=0.000000D+00 E= 4.317947D-01
MO Center= 3.2D-01, 3.2D-01, 4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.351670 13 O s 314 9.639898 12 O s
286 -6.705561 11 N px 111 -6.296758 5 C s
288 5.285667 11 N pz 230 -4.232611 9 C pz
169 3.931754 7 C s 287 -3.770108 11 N py
43 2.884515 2 N s 142 -2.135049 6 C py
Vector 121 Occ=0.000000D+00 E= 4.375586D-01
MO Center= -9.5D-01, -8.8D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.812924 1 O s 111 25.121551 5 C s
43 -20.610202 2 N s 45 19.500607 2 N py
72 -16.162508 3 O s 142 13.842967 6 C py
227 -11.627024 9 C s 285 -11.172263 11 N s
44 -9.170889 2 N px 143 8.433762 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.413796D-01
MO Center= -2.5D-01, 7.1D-01, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 40.745038 5 C s 169 -30.595184 7 C s
285 -15.555870 11 N s 230 13.913370 9 C pz
142 10.673146 6 C py 72 10.538908 3 O s
228 10.507132 9 C px 43 -8.919314 2 N s
223 7.614984 9 C s 140 7.211792 6 C s
Vector 123 Occ=0.000000D+00 E= 4.516044D-01
MO Center= 6.4D-01, -2.8D-02, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.867732 13 O s 314 15.702638 12 O s
286 -10.550841 11 N px 288 7.786258 11 N pz
287 -4.861261 11 N py 111 -3.508856 5 C s
112 -3.364181 5 C px 169 2.841865 7 C s
315 -2.695049 12 O px 346 2.344712 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.636741D-01
MO Center= -6.9D-01, 7.5D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.290215 7 C s 111 -9.747634 5 C s
227 -6.603552 9 C s 200 -6.033756 8 C py
230 -5.599924 9 C pz 90 -5.306069 4 H s
199 4.851983 8 C px 223 4.379331 9 C s
314 4.080755 12 O s 288 4.039757 11 N pz
Vector 125 Occ=0.000000D+00 E= 4.641470D-01
MO Center= -3.7D-01, 6.0D-01, 3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.025440 13 O s 314 -7.973001 12 O s
286 6.266992 11 N px 169 3.985327 7 C s
288 -2.881422 11 N pz 111 -2.140051 5 C s
200 -2.007897 8 C py 257 -1.836505 10 C px
90 -1.784568 4 H s 230 -1.783355 9 C pz
Vector 126 Occ=0.000000D+00 E= 4.892731D-01
MO Center= -1.8D-01, 4.9D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.917912 7 C s 111 -23.349258 5 C s
285 9.233466 11 N s 165 -8.826051 7 C s
230 -7.638218 9 C pz 43 7.035685 2 N s
252 -5.775655 10 C s 229 -5.736574 9 C py
72 -5.342282 3 O s 142 -5.011314 6 C py
Vector 127 Occ=0.000000D+00 E= 4.948022D-01
MO Center= 8.3D-02, -7.4D-01, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.624943 13 O s 111 3.410362 5 C s
286 3.306493 11 N px 169 -3.283089 7 C s
314 -3.239985 12 O s 230 2.577606 9 C pz
288 -2.149318 11 N pz 257 1.805115 10 C px
114 1.705212 5 C pz 287 1.548940 11 N py
Vector 128 Occ=0.000000D+00 E= 5.067990D-01
MO Center= -3.2D-01, 1.4D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.331067 7 C s 285 19.886718 11 N s
43 -15.203181 2 N s 227 -15.221360 9 C s
111 -13.009457 5 C s 200 -12.208260 8 C py
230 -11.662948 9 C pz 223 -8.832565 9 C s
114 -8.478460 5 C pz 199 7.534995 8 C px
Vector 129 Occ=0.000000D+00 E= 5.080679D-01
MO Center= -3.8D-01, 7.2D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 38.508231 9 C s 169 -24.490386 7 C s
200 20.839895 8 C py 172 -13.215644 7 C pz
199 -12.810646 8 C px 230 12.046158 9 C pz
111 -11.300685 5 C s 170 -10.162844 7 C px
229 8.254577 9 C py 107 7.817351 5 C s
Vector 130 Occ=0.000000D+00 E= 5.159570D-01
MO Center= -6.7D-01, 6.8D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.391032 11 N s 169 6.197219 7 C s
111 -5.538523 5 C s 43 -5.477596 2 N s
107 3.412681 5 C s 228 -3.038832 9 C px
343 -2.908780 13 O s 199 2.490587 8 C px
223 -2.414216 9 C s 114 -2.310819 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297963D-01
MO Center= -2.7D-01, 6.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.476648 5 C s 227 -10.862664 9 C s
285 9.278362 11 N s 72 8.349667 3 O s
223 8.287974 9 C s 136 7.878360 6 C s
43 -7.239656 2 N s 169 -7.123391 7 C s
228 -6.686090 9 C px 230 -6.271087 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315806D-01
MO Center= -3.5D-01, 8.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -8.238350 7 C s 111 7.936061 5 C s
107 -6.842873 5 C s 136 5.108068 6 C s
229 4.903981 9 C py 223 4.840827 9 C s
72 4.656496 3 O s 257 4.289374 10 C px
44 3.990769 2 N px 194 -3.984473 8 C s
Vector 133 Occ=0.000000D+00 E= 5.395870D-01
MO Center= -4.3D-01, 1.7D-01, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.846751 9 C s 169 -14.069052 7 C s
229 9.937638 9 C py 223 -9.702568 9 C s
200 9.239528 8 C py 171 8.842234 7 C py
107 -8.445408 5 C s 170 -8.237898 7 C px
142 -7.390244 6 C py 44 6.485159 2 N px
Vector 134 Occ=0.000000D+00 E= 5.488290D-01
MO Center= -5.1D-02, 8.4D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.120133 2 N s 111 6.550840 5 C s
72 -4.889568 3 O s 227 -4.363445 9 C s
114 4.003978 5 C pz 142 3.571521 6 C py
169 -2.889744 7 C s 172 2.804125 7 C pz
46 -2.566161 2 N pz 112 2.495712 5 C px
Vector 135 Occ=0.000000D+00 E= 5.506189D-01
MO Center= -2.3D-01, 5.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.746834 2 N s 72 -12.179111 3 O s
111 12.080715 5 C s 114 9.478294 5 C pz
227 -9.082708 9 C s 142 6.880511 6 C py
44 -6.697093 2 N px 285 6.452017 11 N s
46 -5.970639 2 N pz 112 5.704365 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750482D-01
MO Center= -1.8D-01, 4.3D-01, -3.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.847232 2 N s 107 -10.607719 5 C s
285 8.097951 11 N s 72 -7.966043 3 O s
194 -6.645687 8 C s 165 6.203006 7 C s
45 4.887040 2 N py 227 -4.692339 9 C s
136 4.579275 6 C s 142 4.159552 6 C py
Vector 137 Occ=0.000000D+00 E= 5.767156D-01
MO Center= -3.9D-01, 2.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.981751 2 N s 107 -11.545791 5 C s
72 -9.350070 3 O s 285 9.258023 11 N s
165 6.233874 7 C s 194 -5.953713 8 C s
227 -5.703886 9 C s 142 5.305563 6 C py
45 5.236737 2 N py 136 5.122790 6 C s
Vector 138 Occ=0.000000D+00 E= 5.808046D-01
MO Center= -6.7D-01, 7.5D-01, -3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.386615 2 N s 107 -3.414585 5 C s
72 -2.671555 3 O s 285 2.507667 11 N s
142 2.020461 6 C py 44 -1.813722 2 N px
114 1.757672 5 C pz 165 1.747813 7 C s
172 1.716480 7 C pz 314 -1.716284 12 O s
Vector 139 Occ=0.000000D+00 E= 6.011334D-01
MO Center= -8.3D-01, 5.5D-01, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.584728 9 C s 200 15.016033 8 C py
169 -14.939467 7 C s 111 -14.477238 5 C s
172 -12.551923 7 C pz 252 10.982412 10 C s
230 10.546866 9 C pz 142 -10.435106 6 C py
258 -10.100832 10 C py 199 -9.302510 8 C px
Vector 140 Occ=0.000000D+00 E= 6.122252D-01
MO Center= -4.9D-02, 9.9D-01, 5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.536253 8 C s 111 12.102106 5 C s
227 -12.156656 9 C s 43 11.643820 2 N s
142 10.384584 6 C py 165 -9.450494 7 C s
285 -8.187451 11 N s 170 7.767360 7 C px
172 6.900670 7 C pz 72 -6.856608 3 O s
Vector 141 Occ=0.000000D+00 E= 6.317265D-01
MO Center= -1.5D+00, 2.1D-02, -1.9D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.679698 12 O s 343 -3.235889 13 O s
228 2.604700 9 C px 286 -2.447444 11 N px
288 1.815647 11 N pz 230 -1.590962 9 C pz
257 -1.262126 10 C px 287 -1.200159 11 N py
170 1.079211 7 C px 227 -0.920991 9 C s
Vector 142 Occ=0.000000D+00 E= 6.343416D-01
MO Center= -6.9D-01, 1.6D+00, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.327345 7 C s 171 -16.888526 7 C py
227 -12.233696 9 C s 229 -11.656671 9 C py
111 -10.465763 5 C s 142 10.482643 6 C py
165 -8.853966 7 C s 170 8.827632 7 C px
401 8.190816 16 H s 113 -7.953988 5 C py
Vector 143 Occ=0.000000D+00 E= 6.372044D-01
MO Center= 1.7D-01, 5.6D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.719375 7 C s 111 -6.803983 5 C s
227 -6.725790 9 C s 171 -5.698120 7 C py
229 -4.279487 9 C py 230 -4.138258 9 C pz
194 -3.955752 8 C s 200 -3.897225 8 C py
199 3.631727 8 C px 113 -3.605916 5 C py
Vector 144 Occ=0.000000D+00 E= 6.385631D-01
MO Center= 8.4D-03, 6.9D-01, 6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.033388 7 C s 111 -15.368001 5 C s
227 -13.874342 9 C s 230 -11.796122 9 C pz
200 -11.000890 8 C py 194 -10.355769 8 C s
199 8.458219 8 C px 285 -6.758702 11 N s
229 -6.281825 9 C py 252 -6.283400 10 C s
Vector 145 Occ=0.000000D+00 E= 6.542020D-01
MO Center= -4.2D-01, -4.7D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.730765 10 C s 285 8.744811 11 N s
136 8.066788 6 C s 281 -7.408002 11 N s
200 3.909211 8 C py 39 3.720995 2 N s
227 3.711149 9 C s 194 -3.633760 8 C s
109 -3.599994 5 C py 14 -3.543960 1 O s
Vector 146 Occ=0.000000D+00 E= 6.741016D-01
MO Center= -3.2D-01, 1.3D-01, 2.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 40.017536 5 C s 169 -18.879015 7 C s
227 -16.137786 9 C s 107 13.785906 5 C s
142 11.946033 6 C py 43 -10.267908 2 N s
172 8.786556 7 C pz 165 7.911476 7 C s
258 -6.441220 10 C py 170 5.801716 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762279D-01
MO Center= 1.9D-02, 3.3D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 32.829562 5 C s 169 -14.805944 7 C s
227 -14.090747 9 C s 107 11.440230 5 C s
142 10.245724 6 C py 43 -8.183673 2 N s
172 7.511862 7 C pz 165 7.423988 7 C s
170 5.439763 7 C px 200 -5.206377 8 C py
Vector 148 Occ=0.000000D+00 E= 6.852749D-01
MO Center= -9.1D-01, 1.0D+00, -6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.135433 7 C s 165 12.485612 7 C s
227 -10.739495 9 C s 223 -10.571223 9 C s
136 -10.207582 6 C s 252 7.084842 10 C s
107 -7.018745 5 C s 200 -6.666533 8 C py
229 -6.320514 9 C py 168 -5.824419 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.937135D-01
MO Center= -7.8D-01, 2.9D-01, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.909475 5 C s 227 -13.245760 9 C s
14 -10.394973 1 O s 169 -10.222758 7 C s
257 9.079488 10 C px 45 -8.612262 2 N py
259 8.645002 10 C pz 107 8.425643 5 C s
172 8.078864 7 C pz 200 -7.180253 8 C py
Vector 150 Occ=0.000000D+00 E= 7.120409D-01
MO Center= -3.5D-01, 2.0D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.677551 9 C s 252 -12.297046 10 C s
136 -11.007747 6 C s 194 -9.353787 8 C s
165 9.082448 7 C s 111 -5.932870 5 C s
39 5.795131 2 N s 43 4.523858 2 N s
226 -4.343934 9 C pz 255 -4.238558 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.189344D-01
MO Center= -5.2D-01, 1.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.240712 9 C px 46 1.224519 2 N pz
112 1.194484 5 C px 114 -1.115517 5 C pz
282 -1.117509 11 N px 44 -1.035134 2 N px
224 1.031728 9 C px 39 -0.896813 2 N s
284 0.873178 11 N pz 45 -0.851117 2 N py
Vector 152 Occ=0.000000D+00 E= 7.249487D-01
MO Center= -4.8D-01, -2.2D-01, -7.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 35.619106 5 C s 252 18.833596 10 C s
169 -17.071243 7 C s 227 -14.406518 9 C s
142 9.772667 6 C py 39 8.861541 2 N s
72 -7.534528 3 O s 143 7.204336 6 C pz
223 -7.209620 9 C s 136 7.013516 6 C s
Vector 153 Occ=0.000000D+00 E= 7.552711D-01
MO Center= 4.3D-01, -1.9D-01, 4.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.730866 9 C py 109 7.411065 5 C py
111 6.951396 5 C s 255 -6.953341 10 C pz
285 6.400990 11 N s 227 -6.178138 9 C s
253 -6.098700 10 C px 108 -5.664550 5 C px
226 -5.683479 9 C pz 194 5.255626 8 C s
Vector 154 Occ=0.000000D+00 E= 7.630501D-01
MO Center= 1.3D-01, 6.1D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.129384 13 O s 314 -1.584764 12 O s
310 1.251779 12 O s 339 -1.111206 13 O s
226 -1.018407 9 C pz 197 1.012738 8 C pz
288 -0.914485 11 N pz 196 -0.907631 8 C py
195 -0.819574 8 C px 166 0.782559 7 C px
Vector 155 Occ=0.000000D+00 E= 7.657939D-01
MO Center= 1.1D-01, -1.3D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.576940 9 C s 252 -10.022571 10 C s
136 9.153264 6 C s 109 -8.960150 5 C py
281 8.735951 11 N s 111 6.733773 5 C s
108 5.083517 5 C px 138 -4.909954 6 C py
285 -4.921397 11 N s 169 -4.558538 7 C s
Vector 156 Occ=0.000000D+00 E= 7.739208D-01
MO Center= -1.3D+00, -3.0D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.016503 5 C px 314 -2.738916 12 O s
343 2.685054 13 O s 114 -2.499091 5 C pz
44 -2.483488 2 N px 286 2.310902 11 N px
46 2.086782 2 N pz 40 1.460513 2 N px
113 1.406359 5 C py 111 1.371818 5 C s
Vector 157 Occ=0.000000D+00 E= 7.887125D-01
MO Center= 8.3D-01, -3.8D-01, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.574582 11 N s 111 11.228931 5 C s
252 9.662430 10 C s 107 -8.525411 5 C s
314 -7.395500 12 O s 343 -7.347307 13 O s
169 -6.525493 7 C s 226 6.352248 9 C pz
227 -5.862242 9 C s 43 -5.362895 2 N s
Vector 158 Occ=0.000000D+00 E= 7.999945D-01
MO Center= 4.2D-01, -1.3D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.915662 10 C s 194 10.498817 8 C s
230 8.477670 9 C pz 111 6.944773 5 C s
372 -6.436793 14 O s 228 6.102299 9 C px
169 -5.747579 7 C s 285 -5.336392 11 N s
259 -5.194602 10 C pz 226 -5.062340 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.269806D-01
MO Center= 2.8D-01, -7.5D-02, 3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.845835 7 C s 227 -8.294373 9 C s
111 -8.017689 5 C s 223 -6.492116 9 C s
285 6.502998 11 N s 107 6.423238 5 C s
196 -5.843463 8 C py 225 -5.361757 9 C py
200 -5.316896 8 C py 229 -4.702648 9 C py
Vector 160 Occ=0.000000D+00 E= 8.514713D-01
MO Center= -2.2D-02, 3.3D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.354768 11 N s 165 5.285547 7 C s
196 -4.075605 8 C py 227 -3.928346 9 C s
223 -3.675032 9 C s 230 -3.593460 9 C pz
228 -3.434229 9 C px 195 3.152636 8 C px
226 -3.095052 9 C pz 197 2.897175 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.537595D-01
MO Center= 1.1D-01, 6.2D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.537218 7 C s 223 -6.804233 9 C s
285 6.087224 11 N s 227 -6.018211 9 C s
196 -5.919780 8 C py 195 5.296163 8 C px
230 -4.964882 9 C pz 225 -4.376200 9 C py
228 -4.118854 9 C px 226 -3.289519 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.729690D-01
MO Center= -1.7D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.616586 11 N px 284 -1.866067 11 N pz
343 1.823645 13 O s 339 1.802435 13 O s
314 -1.775790 12 O s 310 -1.628773 12 O s
137 -1.270469 6 C px 283 1.186551 11 N py
166 1.099280 7 C px 226 1.088591 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.933115D-01
MO Center= -6.3D-01, 8.3D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.706055 6 C py 167 -5.657507 7 C py
111 -5.212001 5 C s 197 5.181515 8 C pz
136 -4.497678 6 C s 169 4.250040 7 C s
109 4.098730 5 C py 195 4.079281 8 C px
372 -3.725120 14 O s 114 -3.582690 5 C pz
Vector 164 Occ=0.000000D+00 E= 9.119708D-01
MO Center= 3.1D-01, 4.2D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -8.686526 11 N s 227 8.560213 9 C s
111 -5.482084 5 C s 230 4.832139 9 C pz
196 4.698301 8 C py 39 -4.562016 2 N s
200 4.578990 8 C py 228 4.556120 9 C px
109 -3.808613 5 C py 167 -3.112019 7 C py
Vector 165 Occ=0.000000D+00 E= 9.304734D-01
MO Center= -4.2D-01, -4.5D-02, -5.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.961912 9 C s 110 -4.410439 5 C pz
136 4.427316 6 C s 169 -4.109613 7 C s
165 -3.789056 7 C s 43 -3.693231 2 N s
281 3.688207 11 N s 39 -3.437281 2 N s
111 3.319585 5 C s 252 -3.277216 10 C s
Vector 166 Occ=0.000000D+00 E= 9.327804D-01
MO Center= -4.3D-01, 1.7D-01, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.709170 9 C s 136 6.455940 6 C s
169 -5.485049 7 C s 43 -5.383927 2 N s
111 5.386199 5 C s 165 -5.146452 7 C s
39 -4.934614 2 N s 285 4.805554 11 N s
281 4.698085 11 N s 110 -4.558160 5 C pz
Vector 167 Occ=0.000000D+00 E= 9.495116D-01
MO Center= -2.0D-02, -1.9D-01, -7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.262871 2 N s 110 2.545705 5 C pz
223 -2.367462 9 C s 194 2.326831 8 C s
43 1.817683 2 N s 72 -1.650533 3 O s
109 1.395933 5 C py 111 -1.228308 5 C s
138 1.136475 6 C py 45 1.098071 2 N py
Vector 168 Occ=0.000000D+00 E= 9.570818D-01
MO Center= 6.7D-02, 1.1D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.579651 2 N s 165 -9.111764 7 C s
194 8.656432 8 C s 223 -6.131498 9 C s
111 -4.831520 5 C s 136 4.344034 6 C s
110 4.212068 5 C pz 109 3.970569 5 C py
227 3.881982 9 C s 167 3.809922 7 C py
Vector 169 Occ=0.000000D+00 E= 9.806239D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.128004 5 C s 169 -2.596227 7 C s
165 1.706178 7 C s 136 -1.206486 6 C s
143 1.178221 6 C pz 227 -1.170267 9 C s
69 -1.138577 3 O px 257 1.136606 10 C px
142 0.957448 6 C py 73 0.918759 3 O px
Vector 170 Occ=0.000000D+00 E= 9.839532D-01
MO Center= -1.6D+00, 1.5D-01, -2.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.587540 5 C s 169 -26.188493 7 C s
227 -10.632766 9 C s 142 9.970217 6 C py
143 8.840035 6 C pz 259 5.830708 10 C pz
107 -5.753356 5 C s 257 5.386317 10 C px
165 5.020876 7 C s 172 5.031250 7 C pz
Vector 171 Occ=0.000000D+00 E= 9.919305D-01
MO Center= 1.9D-02, 2.4D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.205305 5 C s 169 -6.557006 7 C s
72 2.328485 3 O s 143 2.314169 6 C pz
227 -2.053888 9 C s 43 -1.997275 2 N s
142 1.970402 6 C py 230 1.938791 9 C pz
314 -1.947334 12 O s 194 1.880144 8 C s
Vector 172 Occ=0.000000D+00 E= 1.004822D+00
MO Center= 3.3D-01, 1.3D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.741394 5 C s 169 -7.370453 7 C s
197 -6.549779 8 C pz 368 6.136265 14 O s
72 6.004757 3 O s 194 5.761335 8 C s
165 -5.671014 7 C s 196 -5.547337 8 C py
225 -5.216164 9 C py 43 -5.149337 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013813D+00
MO Center= -4.5D-01, -1.2D+00, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.462477 2 N pz 343 -1.449153 13 O s
11 1.345354 1 O px 44 1.229923 2 N px
111 -1.231771 5 C s 15 -1.120423 1 O px
284 1.109839 11 N pz 339 -1.076084 13 O s
72 -1.010413 3 O s 13 -0.977414 1 O pz
Vector 174 Occ=0.000000D+00 E= 1.024498D+00
MO Center= -4.4D-01, -8.3D-02, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.327116 3 O s 252 -6.841747 10 C s
43 -5.791889 2 N s 254 -4.214714 10 C py
44 4.155108 2 N px 107 4.057875 5 C s
165 -4.075162 7 C s 228 -3.821226 9 C px
230 -3.802989 9 C pz 259 3.745536 10 C pz
Vector 175 Occ=0.000000D+00 E= 1.030080D+00
MO Center= 1.2D+00, -1.3D+00, 8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.999539 12 O py 285 0.994156 11 N s
343 -0.946482 13 O s 341 -0.859729 13 O py
259 0.801326 10 C pz 342 -0.784833 13 O pz
257 -0.752645 10 C px 339 0.753712 13 O s
114 -0.734613 5 C pz 316 -0.724419 12 O py
Vector 176 Occ=0.000000D+00 E= 1.037932D+00
MO Center= -4.2D-01, 8.8D-01, -6.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.352047 3 O s 43 -2.044667 2 N s
111 1.891825 5 C s 227 -1.871888 9 C s
282 -1.582491 11 N px 314 1.259107 12 O s
310 1.101235 12 O s 284 0.983944 11 N pz
168 0.966359 7 C pz 46 0.930084 2 N pz
Vector 177 Occ=0.000000D+00 E= 1.049366D+00
MO Center= 7.5D-01, 3.4D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.625886 5 C s 136 13.822717 6 C s
227 -13.788349 9 C s 43 -10.347396 2 N s
223 -9.033240 9 C s 252 8.559656 10 C s
107 -8.027097 5 C s 72 7.786316 3 O s
110 -7.047641 5 C pz 39 -6.422631 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064096D+00
MO Center= -2.6D-01, -9.0D-01, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.655997 9 C s 111 12.537532 5 C s
107 -8.016389 5 C s 229 -6.901017 9 C py
14 6.644568 1 O s 142 5.829324 6 C py
172 5.673806 7 C pz 223 5.516151 9 C s
200 -5.297138 8 C py 136 -5.089513 6 C s
Vector 179 Occ=0.000000D+00 E= 1.067720D+00
MO Center= 1.1D+00, -2.0D-01, 1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.469124 5 C s 314 -4.287683 12 O s
343 4.293621 13 O s 282 3.503608 11 N px
194 -3.451435 8 C s 252 -3.395154 10 C s
310 -3.403759 12 O s 136 -3.090087 6 C s
339 3.101337 13 O s 286 2.935653 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070863D+00
MO Center= -8.1D-01, -4.9D-01, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 23.323093 5 C s 136 -18.956085 6 C s
194 -18.229671 8 C s 252 -17.004161 10 C s
223 15.685190 9 C s 165 15.429368 7 C s
43 -13.051236 2 N s 14 9.874113 1 O s
167 -8.440241 7 C py 254 -7.933851 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078517D+00
MO Center= 1.0D+00, 6.1D-01, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.683272 5 C s 227 -20.073208 9 C s
165 11.804561 7 C s 252 -10.164135 10 C s
169 -8.767764 7 C s 142 8.546557 6 C py
172 7.290555 7 C pz 136 -6.831778 6 C s
223 5.822694 9 C s 230 -5.840249 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089930D+00
MO Center= -7.7D-01, 6.7D-01, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.412434 6 C s 223 -12.442852 9 C s
39 -12.074026 2 N s 14 11.243622 1 O s
109 -8.473195 5 C py 194 8.003479 8 C s
45 7.597218 2 N py 72 -7.531482 3 O s
165 -7.485507 7 C s 169 5.888499 7 C s
Vector 183 Occ=0.000000D+00 E= 1.096154D+00
MO Center= 1.9D-02, 2.2D-01, 9.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.188227 6 C s 252 6.126425 10 C s
165 -6.078256 7 C s 194 5.543938 8 C s
223 -5.376774 9 C s 39 -3.710771 2 N s
110 -3.502756 5 C pz 107 -3.158875 5 C s
314 3.125692 12 O s 254 2.935161 10 C py
Vector 184 Occ=0.000000D+00 E= 1.097069D+00
MO Center= -4.2D-02, 1.1D-01, 5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 30.536595 10 C s 165 -27.273401 7 C s
194 23.165815 8 C s 136 20.815284 6 C s
223 -17.818757 9 C s 107 -14.860996 5 C s
254 13.036911 10 C py 110 -11.704525 5 C pz
43 -11.458843 2 N s 285 -11.375527 11 N s
Vector 185 Occ=0.000000D+00 E= 1.108123D+00
MO Center= 5.5D-01, -2.0D-01, 6.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.973659 10 C s 165 -4.932073 7 C s
136 4.842929 6 C s 194 4.577607 8 C s
223 -4.068809 9 C s 314 3.628436 12 O s
107 -3.034590 5 C s 343 -2.999158 13 O s
254 2.825520 10 C py 43 -2.664433 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116865D+00
MO Center= -9.3D-02, 1.4D-02, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.217770 7 C s 136 -15.354130 6 C s
252 -11.270588 10 C s 107 9.194300 5 C s
223 8.111885 9 C s 72 7.864057 3 O s
169 -7.790499 7 C s 227 7.317937 9 C s
167 -7.043532 7 C py 14 -6.402729 1 O s
Vector 187 Occ=0.000000D+00 E= 1.119514D+00
MO Center= -1.3D-01, 7.0D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.844894 6 C s 111 14.704439 5 C s
169 -12.019849 7 C s 194 -10.524906 8 C s
223 9.966885 9 C s 110 9.546780 5 C pz
252 -8.776174 10 C s 107 8.653944 5 C s
39 8.207930 2 N s 254 -7.022434 10 C py
Vector 188 Occ=0.000000D+00 E= 1.128838D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.614623 13 O s 314 8.340033 12 O s
286 -3.936358 11 N px 288 3.109127 11 N pz
228 -2.553489 9 C px 199 2.489047 8 C px
282 -2.295475 11 N px 287 -2.031916 11 N py
201 -1.778610 8 C pz 136 1.728704 6 C s
Vector 189 Occ=0.000000D+00 E= 1.136003D+00
MO Center= -5.5D-01, -5.0D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.492633 10 C s 14 14.051781 1 O s
72 -13.522291 3 O s 45 10.660541 2 N py
223 9.998496 9 C s 110 6.509590 5 C pz
39 5.968018 2 N s 108 5.261426 5 C px
227 5.151462 9 C s 44 -5.066001 2 N px
Vector 190 Occ=0.000000D+00 E= 1.153057D+00
MO Center= 2.2D-01, 3.9D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.914188 7 C s 227 -25.668702 9 C s
200 -15.393429 8 C py 136 -14.082502 6 C s
43 11.871579 2 N s 199 10.271513 8 C px
109 9.279629 5 C py 230 -8.894109 9 C pz
229 -7.631256 9 C py 170 7.481313 7 C px
Vector 191 Occ=0.000000D+00 E= 1.155251D+00
MO Center= 1.1D+00, -2.8D-01, 1.5D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.095745 13 O s 314 -10.394318 12 O s
286 7.752800 11 N px 227 -6.009101 9 C s
288 -5.848971 11 N pz 169 5.390384 7 C s
287 3.727250 11 N py 339 -3.453931 13 O s
229 -3.352630 9 C py 199 3.326062 8 C px
Vector 192 Occ=0.000000D+00 E= 1.159877D+00
MO Center= 7.3D-01, -2.7D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.711471 11 N s 111 -15.401680 5 C s
227 14.654445 9 C s 314 -9.474030 12 O s
200 7.855035 8 C py 172 -7.144897 7 C pz
39 6.232361 2 N s 229 6.107938 9 C py
194 5.603894 8 C s 142 -5.442370 6 C py
Vector 193 Occ=0.000000D+00 E= 1.170172D+00
MO Center= -7.5D-01, -7.6D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.206913 7 C s 111 18.130767 5 C s
107 8.053120 5 C s 39 -7.714809 2 N s
200 5.612416 8 C py 14 -5.519166 1 O s
45 -5.484825 2 N py 229 4.323960 9 C py
110 -4.086765 5 C pz 171 4.047232 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196487D+00
MO Center= 9.1D-02, 3.2D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 26.662158 5 C s 169 -15.480955 7 C s
285 -15.366828 11 N s 252 -14.393962 10 C s
223 14.247195 9 C s 165 10.030192 7 C s
230 9.265675 9 C pz 228 7.586988 9 C px
227 -7.536248 9 C s 142 6.681224 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197807D+00
MO Center= -3.5D-01, 4.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.432142 6 C s 252 16.858181 10 C s
43 -15.585255 2 N s 111 14.115151 5 C s
165 -11.713928 7 C s 227 -8.539310 9 C s
72 8.340922 3 O s 223 -7.973494 9 C s
254 5.849826 10 C py 143 5.385881 6 C pz
Vector 196 Occ=0.000000D+00 E= 1.202857D+00
MO Center= 2.9D-01, -2.9D-05, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.925029 13 O s 314 -5.653313 12 O s
43 5.144209 2 N s 286 3.713152 11 N px
285 -3.616989 11 N s 288 -3.500295 11 N pz
227 2.994894 9 C s 339 -2.371687 13 O s
72 -2.225160 3 O s 112 2.134445 5 C px
Vector 197 Occ=0.000000D+00 E= 1.207575D+00
MO Center= -1.5D-01, -2.9D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.250408 9 C s 43 16.782765 2 N s
285 -11.906570 11 N s 223 -11.364622 9 C s
111 -10.751336 5 C s 14 -9.268043 1 O s
200 7.925767 8 C py 230 7.262253 9 C pz
72 -6.583793 3 O s 169 -6.301361 7 C s
Vector 198 Occ=0.000000D+00 E= 1.223156D+00
MO Center= 2.3D-01, 6.6D-01, 6.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.374796 9 C s 169 14.277796 7 C s
200 -9.804095 8 C py 194 -9.565013 8 C s
107 9.379618 5 C s 285 7.514674 11 N s
72 -7.345587 3 O s 230 -6.449577 9 C pz
199 6.163035 8 C px 225 5.802670 9 C py
Vector 199 Occ=0.000000D+00 E= 1.230940D+00
MO Center= -8.3D-02, 2.6D-01, -1.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.435771 9 C s 223 16.280482 9 C s
169 -12.325596 7 C s 200 10.900873 8 C py
194 -10.353199 8 C s 43 8.173751 2 N s
172 -7.064870 7 C pz 111 -7.024975 5 C s
72 -6.635083 3 O s 199 -6.437846 8 C px
Vector 200 Occ=0.000000D+00 E= 1.243316D+00
MO Center= -2.2D-01, -6.5D-02, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.788267 5 C s 136 10.623384 6 C s
109 -10.449950 5 C py 252 -9.756475 10 C s
255 9.707025 10 C pz 253 9.295964 10 C px
72 8.677012 3 O s 165 -7.835998 7 C s
108 7.267993 5 C px 223 -6.305481 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252644D+00
MO Center= 4.6D-01, -9.5D-02, 5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.906258 12 O s 169 -6.832548 7 C s
343 -6.436810 13 O s 165 5.958478 7 C s
107 5.747237 5 C s 194 -5.720311 8 C s
223 5.683581 9 C s 136 -5.395204 6 C s
286 -4.424265 11 N px 227 3.904604 9 C s
Vector 202 Occ=0.000000D+00 E= 1.255446D+00
MO Center= -3.9D-01, 4.4D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 20.114070 5 C s 169 -13.531187 7 C s
194 -13.050100 8 C s 252 -8.672160 10 C s
227 8.611351 9 C s 223 7.569672 9 C s
138 7.501433 6 C py 72 7.443597 3 O s
165 6.957534 7 C s 200 6.668018 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289533D+00
MO Center= -1.2D-01, -5.8D-02, -7.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 14.233788 5 C s 43 -12.205789 2 N s
136 -12.230215 6 C s 14 10.751575 1 O s
252 10.376446 10 C s 223 -8.239987 9 C s
10 -7.847137 1 O s 111 7.467394 5 C s
165 6.630823 7 C s 339 6.464478 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293224D+00
MO Center= 1.9D-01, -1.6D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -11.792876 5 C s 136 11.665292 6 C s
43 11.448409 2 N s 252 -10.133628 10 C s
14 -9.722422 1 O s 111 -9.412819 5 C s
165 -7.611796 7 C s 10 7.095996 1 O s
223 6.918676 9 C s 310 -6.903931 12 O s
Vector 205 Occ=0.000000D+00 E= 1.304098D+00
MO Center= 4.2D-02, 2.1D-01, 8.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.921320 7 C s 252 -10.298510 10 C s
111 10.123109 5 C s 139 -9.642694 6 C pz
108 8.551925 5 C px 168 -7.973111 7 C pz
368 -7.720270 14 O s 196 7.493936 8 C py
110 7.388250 5 C pz 109 -7.272772 5 C py
Vector 206 Occ=0.000000D+00 E= 1.312741D+00
MO Center= -5.5D-01, 3.1D-01, -5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.237484 13 O s 314 -1.916119 12 O s
286 1.673530 11 N px 43 -1.455824 2 N s
180 1.280622 7 C dxy 108 -1.193933 5 C px
310 1.098721 12 O s 252 1.072964 10 C s
183 -1.057047 7 C dyz 114 -1.034488 5 C pz
Vector 207 Occ=0.000000D+00 E= 1.318870D+00
MO Center= -2.1D-01, 2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.241150 11 N s 43 8.377245 2 N s
111 -7.801432 5 C s 368 5.894543 14 O s
136 4.891151 6 C s 169 4.763646 7 C s
197 -4.528879 8 C pz 165 -4.428985 7 C s
314 -4.246443 12 O s 194 -4.184138 8 C s
Vector 208 Occ=0.000000D+00 E= 1.322843D+00
MO Center= -3.0D-01, 1.3D-01, -3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.989534 5 C s 252 -18.774372 10 C s
136 -13.142276 6 C s 223 11.990189 9 C s
226 -9.977124 9 C pz 227 9.006721 9 C s
255 -8.760235 10 C pz 194 8.154295 8 C s
254 -8.180117 10 C py 224 -6.225031 9 C px
Vector 209 Occ=0.000000D+00 E= 1.338926D+00
MO Center= -9.6D-01, 3.2D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.174217 6 C s 285 11.711832 11 N s
165 -9.481398 7 C s 252 -7.987633 10 C s
139 7.295478 6 C pz 109 7.184914 5 C py
168 6.820192 7 C pz 43 -6.485712 2 N s
169 6.084329 7 C s 255 -5.975722 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349416D+00
MO Center= -5.1D-01, 2.6D-01, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.909781 9 C s 194 -7.891132 8 C s
39 -7.409346 2 N s 252 -7.158882 10 C s
169 -6.475769 7 C s 109 -5.542076 5 C py
196 4.426040 8 C py 219 -4.147150 9 C s
225 4.138234 9 C py 41 -4.069140 2 N py
Vector 211 Occ=0.000000D+00 E= 1.375416D+00
MO Center= -9.5D-01, 1.3D+00, -5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.423061 10 C s 194 18.420863 8 C s
223 -17.701701 9 C s 107 -14.570598 5 C s
227 12.108166 9 C s 165 -11.578815 7 C s
111 -11.108581 5 C s 197 -6.849594 8 C pz
142 -6.302916 6 C py 200 6.146948 8 C py
Vector 212 Occ=0.000000D+00 E= 1.378577D+00
MO Center= 6.3D-02, 2.3D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.307012 10 C s 165 10.196078 7 C s
111 10.062491 5 C s 107 -8.292585 5 C s
169 -7.797284 7 C s 109 7.758169 5 C py
194 -7.643266 8 C s 195 6.965287 8 C px
225 -6.810206 9 C py 196 -6.725319 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395483D+00
MO Center= 9.5D-02, -8.7D-02, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.213433 8 C s 196 -8.760598 8 C py
223 -8.346192 9 C s 225 -7.903289 9 C py
136 7.860937 6 C s 252 -6.702071 10 C s
111 -6.554490 5 C s 169 6.184697 7 C s
368 5.226100 14 O s 165 -5.029363 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399428D+00
MO Center= -5.1D-03, -2.1D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.026938 9 C s 196 4.918553 8 C py
225 4.779288 9 C py 194 -4.592462 8 C s
111 3.490761 5 C s 169 -3.048561 7 C s
107 2.590369 5 C s 197 2.372929 8 C pz
168 -2.228216 7 C pz 368 -2.122702 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413289D+00
MO Center= -1.2D-01, -1.6D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.366346 6 C s 165 -1.318939 7 C s
154 1.216241 6 C dyz 122 -1.138940 5 C dxy
151 -1.074605 6 C dxy 197 -1.055245 8 C pz
137 1.042820 6 C px 314 0.956717 12 O s
224 -0.914877 9 C px 282 -0.896500 11 N px
Vector 216 Occ=0.000000D+00 E= 1.430307D+00
MO Center= 2.2D-01, 8.1D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.536857 7 C s 136 -15.304765 6 C s
194 -11.694117 8 C s 285 9.111988 11 N s
168 -7.274021 7 C pz 139 -6.738175 6 C pz
196 6.692220 8 C py 111 -6.463469 5 C s
227 5.679494 9 C s 225 5.595372 9 C py
Vector 217 Occ=0.000000D+00 E= 1.446746D+00
MO Center= 6.1D-02, 4.8D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -26.069344 9 C s 136 24.863809 6 C s
252 24.239282 10 C s 165 -21.283271 7 C s
194 20.767832 8 C s 107 -19.817019 5 C s
169 -9.576890 7 C s 167 8.337781 7 C py
109 -7.960159 5 C py 39 -7.777611 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463856D+00
MO Center= 1.1D+00, -3.0D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.465303 6 C s 194 5.402027 8 C s
223 -4.971430 9 C s 252 4.505408 10 C s
165 -4.318602 7 C s 111 3.998047 5 C s
169 -2.459863 7 C s 285 -2.357787 11 N s
39 -2.340095 2 N s 167 1.754381 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475061D+00
MO Center= -5.2D-01, 7.1D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.729788 5 C s 107 9.677490 5 C s
169 -7.998061 7 C s 165 6.791093 7 C s
171 6.425667 7 C py 138 6.106197 6 C py
196 -5.994440 8 C py 109 5.312607 5 C py
168 4.746430 7 C pz 225 -4.717492 9 C py
Vector 220 Occ=0.000000D+00 E= 1.509855D+00
MO Center= 4.3D-01, -3.7D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.217501 7 C s 165 -6.519813 7 C s
227 -5.167851 9 C s 136 4.826206 6 C s
111 -4.538158 5 C s 194 4.456181 8 C s
223 -3.876117 9 C s 229 -3.725021 9 C py
107 -3.684042 5 C s 258 3.522160 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513773D+00
MO Center= -3.0D-01, -2.5D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.513798 7 C s 165 -12.925767 7 C s
194 10.473054 8 C s 227 -10.097239 9 C s
136 9.953911 6 C s 223 -9.165295 9 C s
111 -6.759509 5 C s 258 6.440200 10 C py
107 -6.311404 5 C s 229 -6.214680 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534247D+00
MO Center= -5.1D-01, 1.4D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.946026 5 C s 165 -14.060607 7 C s
194 12.233956 8 C s 136 12.163214 6 C s
169 -10.520814 7 C s 252 10.265422 10 C s
227 -9.081858 9 C s 142 8.021182 6 C py
223 -7.466657 9 C s 368 6.340745 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564300D+00
MO Center= -3.9D-01, 3.7D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.400787 5 C s 281 -7.121554 11 N s
107 6.861427 5 C s 194 6.440806 8 C s
223 -6.108343 9 C s 43 -5.809109 2 N s
227 -5.779043 9 C s 368 5.712013 14 O s
197 -5.609739 8 C pz 226 5.549035 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.567144D+00
MO Center= -3.6D-01, -1.0D-01, -5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.719944 5 C s 107 3.685813 5 C s
281 -3.046675 11 N s 227 -2.897699 9 C s
43 -2.725955 2 N s 194 2.546230 8 C s
197 -2.521832 8 C pz 226 2.532259 9 C pz
368 2.320723 14 O s 223 -2.017065 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599689D+00
MO Center= -5.7D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.736482 9 C s 107 8.441399 5 C s
111 6.542327 5 C s 136 -6.032630 6 C s
194 -4.669214 8 C s 165 4.633370 7 C s
42 -3.768217 2 N pz 39 -3.382717 2 N s
167 -3.288563 7 C py 43 -3.264923 2 N s
Vector 226 Occ=0.000000D+00 E= 1.613256D+00
MO Center= -2.1D+00, -7.8D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.913819 3 O dxy 87 -0.810491 3 O dzz
84 0.670995 3 O dxz 95 0.570171 4 H px
42 0.512022 2 N pz 82 0.510150 3 O dxx
25 0.506442 1 O dxy 40 -0.489292 2 N px
97 -0.427683 4 H pz 44 0.413303 2 N px
Vector 227 Occ=0.000000D+00 E= 1.638163D+00
MO Center= 1.9D-01, 2.1D-01, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.013288 9 C s 227 -10.742652 9 C s
252 -8.236106 10 C s 200 -6.338965 8 C py
111 6.082955 5 C s 136 -5.848068 6 C s
169 5.286364 7 C s 172 5.253981 7 C pz
39 5.158137 2 N s 110 5.049228 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.647119D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.178681 7 C s 223 13.272656 9 C s
252 -10.343865 10 C s 136 -8.932693 6 C s
281 8.913476 11 N s 197 8.111709 8 C pz
194 -7.795495 8 C s 169 -7.406398 7 C s
368 -6.877814 14 O s 224 -6.291341 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668195D+00
MO Center= -1.8D-01, -2.7D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.803623 11 N s 111 8.957866 5 C s
165 8.325935 7 C s 194 -8.019881 8 C s
224 -7.035561 9 C px 226 -7.041514 9 C pz
197 6.874616 8 C pz 41 -6.760122 2 N py
108 -6.363431 5 C px 109 5.679386 5 C py
Vector 230 Occ=0.000000D+00 E= 1.703746D+00
MO Center= -1.1D+00, -5.1D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.725877 10 C s 111 8.622489 5 C s
223 7.584742 9 C s 109 -6.770403 5 C py
281 6.238944 11 N s 136 5.496523 6 C s
43 -4.642903 2 N s 169 -4.450138 7 C s
41 3.930489 2 N py 285 -3.573712 11 N s
Vector 231 Occ=0.000000D+00 E= 1.710960D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.499577 13 O s 282 3.280569 11 N px
310 -3.142123 12 O s 284 -2.803841 11 N pz
283 1.994042 11 N py 136 -1.350571 6 C s
165 1.249192 7 C s 224 -1.238528 9 C px
311 1.230588 12 O px 109 1.167882 5 C py
Vector 232 Occ=0.000000D+00 E= 1.734291D+00
MO Center= 7.4D-01, -4.2D-01, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.147534 9 C s 281 6.907687 11 N s
39 -6.039584 2 N s 226 -4.951560 9 C pz
110 -4.660967 5 C pz 108 -4.397661 5 C px
194 -3.821259 8 C s 41 -3.712851 2 N py
252 -3.687995 10 C s 196 -3.489692 8 C py
Vector 233 Occ=0.000000D+00 E= 1.752116D+00
MO Center= 9.8D-01, -4.6D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.528244 8 C s 225 -5.887069 9 C py
226 -4.499437 9 C pz 196 -4.438815 8 C py
255 -4.459357 10 C pz 223 -3.885523 9 C s
253 -3.654100 10 C px 165 -3.125459 7 C s
109 2.741486 5 C py 227 -2.687038 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759581D+00
MO Center= 5.3D-01, 2.9D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.891481 8 C s 225 -4.224593 9 C py
226 -3.454747 9 C pz 223 -3.410478 9 C s
196 -3.339977 8 C py 255 -3.031194 10 C pz
165 -2.924366 7 C s 253 -2.343780 10 C px
169 2.118262 7 C s 39 -2.106851 2 N s
Vector 235 Occ=0.000000D+00 E= 1.797525D+00
MO Center= 5.2D-01, -3.4D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.480579 2 N s 252 11.988122 10 C s
107 -9.451685 5 C s 223 -8.079428 9 C s
194 7.710322 8 C s 109 6.949049 5 C py
197 -6.804780 8 C pz 224 6.828510 9 C px
226 6.673122 9 C pz 42 5.643057 2 N pz
Vector 236 Occ=0.000000D+00 E= 1.800422D+00
MO Center= -2.8D-01, 6.5D-03, -3.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.185458 11 N s 223 9.678309 9 C s
252 -8.553790 10 C s 285 -7.183511 11 N s
39 -6.561632 2 N s 224 -5.822787 9 C px
109 -5.454908 5 C py 226 -5.370706 9 C pz
225 4.269115 9 C py 194 -4.159142 8 C s
Vector 237 Occ=0.000000D+00 E= 1.839274D+00
MO Center= 9.6D-02, -1.8D-01, 1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.343058 10 C s 39 13.400760 2 N s
225 -9.971798 9 C py 255 -8.436091 10 C pz
226 -7.574277 9 C pz 223 7.386039 9 C s
110 7.013080 5 C pz 109 6.431101 5 C py
253 -4.952276 10 C px 42 4.742351 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847065D+00
MO Center= -6.0D-03, 1.1D-01, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.861455 2 N s 285 6.231358 11 N s
252 -5.157709 10 C s 165 4.812166 7 C s
136 -4.295328 6 C s 110 4.054669 5 C pz
227 -3.917944 9 C s 197 2.857302 8 C pz
368 -2.770575 14 O s 139 -2.734616 6 C pz
Vector 239 Occ=0.000000D+00 E= 1.889411D+00
MO Center= 1.1D-02, 7.0D-01, 4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.659202 10 C s 136 8.295025 6 C s
107 -7.848058 5 C s 165 -7.854054 7 C s
223 -7.275351 9 C s 39 4.485143 2 N s
197 -3.999431 8 C pz 194 3.775547 8 C s
368 3.349784 14 O s 254 3.326171 10 C py
Vector 240 Occ=0.000000D+00 E= 1.912273D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.925996 5 C dxy 53 0.913069 2 N dxx
86 0.845445 3 O dyz 58 -0.769701 2 N dzz
83 -0.676069 3 O dxy 82 0.629672 3 O dxx
123 0.605933 5 C dxz 69 0.592053 3 O px
151 0.554470 6 C dxy 28 -0.499612 1 O dyz
Vector 241 Occ=0.000000D+00 E= 1.917906D+00
MO Center= -9.4D-01, -7.9D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.290214 2 N s 111 8.842022 5 C s
107 -7.577573 5 C s 252 6.251184 10 C s
169 -4.819324 7 C s 136 4.641158 6 C s
122 4.268906 5 C dxy 35 -3.968606 2 N s
226 3.905296 9 C pz 138 -3.469741 6 C py
Vector 242 Occ=0.000000D+00 E= 1.952202D+00
MO Center= 8.1D-01, 3.9D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.901576 11 N dxx 252 -0.869091 10 C s
299 0.831775 11 N dyz 213 -0.816248 8 C dzz
326 0.751727 12 O dxz 111 -0.704093 5 C s
383 0.690327 14 O dxy 355 -0.686208 13 O dxz
387 -0.669337 14 O dzz 369 -0.639937 14 O px
Vector 243 Occ=0.000000D+00 E= 1.991098D+00
MO Center= 3.6D-01, 7.0D-01, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.315836 7 C s 252 8.316404 10 C s
136 7.796034 6 C s 107 -7.019075 5 C s
281 6.099142 11 N s 223 -6.059943 9 C s
211 4.314739 8 C dyy 190 4.227461 8 C s
219 -4.178746 9 C s 197 -4.150621 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.059625D+00
MO Center= -6.4D-01, -2.9D-01, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.089976 2 N s 252 -7.216190 10 C s
111 6.968769 5 C s 68 -4.759242 3 O s
110 4.136861 5 C pz 43 -3.659954 2 N s
41 3.605604 2 N py 108 3.383680 5 C px
281 -3.353960 11 N s 223 3.234074 9 C s
Vector 245 Occ=0.000000D+00 E= 2.080499D+00
MO Center= -1.2D+00, -8.8D-01, -2.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.493695 2 N dxy 25 1.343439 1 O dxy
57 -1.145739 2 N dyz 125 1.017385 5 C dyz
121 0.892271 5 C dxx 28 -0.799251 1 O dyz
11 0.740439 1 O px 26 0.695849 1 O dxz
269 -0.695512 10 C dyy 55 0.666747 2 N dxz
Vector 246 Occ=0.000000D+00 E= 2.083849D+00
MO Center= 1.1D-01, -8.6D-02, 8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.163541 10 C dyy 409 -5.099007 17 H s
169 4.199673 7 C s 126 -3.776907 5 C dzz
248 3.467505 10 C s 111 -3.243888 5 C s
123 -2.906065 5 C dxz 103 -2.885029 5 C s
125 -2.870478 5 C dyz 42 2.487914 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.114966D+00
MO Center= -5.2D-01, 4.3D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.151343 15 H s 223 6.355731 9 C s
132 -6.295795 6 C s 182 5.680387 7 C dyy
281 5.527965 11 N s 399 -5.495487 16 H s
152 -5.372114 6 C dxz 150 -4.762433 6 C dxx
161 4.750950 7 C s 151 4.719467 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148772D+00
MO Center= 1.1D+00, -7.6D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.532690 11 N dyz 325 -1.213140 12 O dxy
296 -1.196810 11 N dxy 237 1.171416 9 C dxx
295 1.135106 11 N dxx 339 -1.070553 13 O s
310 1.036505 12 O s 209 -1.023903 8 C dxy
241 1.008140 9 C dyz 267 0.862657 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.177048D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.284700 11 N dxy 326 1.220034 12 O dxz
297 1.119355 11 N dxz 300 -1.088213 11 N dzz
209 -0.977509 8 C dxy 325 0.911695 12 O dxy
241 0.890207 9 C dyz 295 0.869349 11 N dxx
238 -0.823266 9 C dxy 356 0.779168 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199694D+00
MO Center= 6.4D-01, -4.7D-01, 5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.147084 11 N s 252 4.890816 10 C s
285 3.822270 11 N s 89 -3.493149 4 H s
68 3.445323 3 O s 295 -3.434570 11 N dxx
230 -3.207972 9 C pz 298 -3.215097 11 N dyy
228 -3.102184 9 C px 269 -3.020979 10 C dyy
Vector 251 Occ=0.000000D+00 E= 2.202929D+00
MO Center= 2.6D-01, -1.6D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.296961 2 N s 111 6.810298 5 C s
252 -6.338860 10 C s 223 4.718142 9 C s
409 -4.677516 17 H s 110 4.607248 5 C pz
281 4.571269 11 N s 43 -3.953147 2 N s
269 3.959851 10 C dyy 125 -3.799077 5 C dyz
Vector 252 Occ=0.000000D+00 E= 2.234823D+00
MO Center= -1.1D+00, 3.2D-02, -1.4D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.710206 3 O s 89 -6.639836 4 H s
39 -6.126973 2 N s 285 -3.916003 11 N s
194 -3.278913 8 C s 70 -3.161739 3 O py
107 3.146412 5 C s 225 3.137316 9 C py
409 -3.019332 17 H s 223 2.992356 9 C s
Vector 253 Occ=0.000000D+00 E= 2.343041D+00
MO Center= -9.1D-01, 2.8D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.889778 3 O s 111 8.576641 5 C s
252 7.713504 10 C s 165 -6.994622 7 C s
389 6.882725 15 H s 399 -6.725045 16 H s
182 6.607628 7 C dyy 72 -5.504651 3 O s
169 -4.778183 7 C s 152 -4.669628 6 C dxz
Vector 254 Occ=0.000000D+00 E= 2.407123D+00
MO Center= -7.0D-01, -4.6D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.055564 5 C s 136 -7.146701 6 C s
227 -7.116760 9 C s 39 6.656446 2 N s
10 -6.342287 1 O s 109 6.071803 5 C py
41 -5.517147 2 N py 165 5.330514 7 C s
154 -4.218862 6 C dyz 399 4.084281 16 H s
Vector 255 Occ=0.000000D+00 E= 2.428461D+00
MO Center= -8.2D-02, -1.0D+00, -8.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.756302 5 C s 10 7.257234 1 O s
339 5.437867 13 O s 169 -4.179163 7 C s
41 4.111047 2 N py 227 -3.530320 9 C s
12 3.412158 1 O py 252 -3.141302 10 C s
43 3.109997 2 N s 284 -3.058142 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.433288D+00
MO Center= 1.1D+00, -6.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.413285 12 O s 111 5.943247 5 C s
10 4.868576 1 O s 282 -4.653608 11 N px
311 -3.515157 12 O px 227 -3.405807 9 C s
339 -3.062073 13 O s 41 2.759904 2 N py
169 -2.580308 7 C s 252 -2.373097 10 C s
Vector 257 Occ=0.000000D+00 E= 2.501464D+00
MO Center= -1.6D-01, 3.8D-01, 6.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.791692 9 C s 212 3.843842 8 C dyz
136 -3.346629 6 C s 368 -3.048065 14 O s
125 -2.849973 5 C dyz 248 -2.740489 10 C s
165 2.641509 7 C s 154 -2.437873 6 C dyz
227 -2.421682 9 C s 209 2.347223 8 C dxy
Vector 258 Occ=0.000000D+00 E= 2.512263D+00
MO Center= 3.5D-01, 3.7D-01, 6.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.798344 14 O s 136 -5.714037 6 C s
107 5.208486 5 C s 169 -5.153692 7 C s
194 -4.412408 8 C s 389 -4.108469 15 H s
154 -4.084378 6 C dyz 165 4.046085 7 C s
399 3.604758 16 H s 111 3.433654 5 C s
Vector 259 Occ=0.000000D+00 E= 2.522706D+00
MO Center= 2.5D-01, -4.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.703131 11 N s 223 -6.481700 9 C s
169 5.316975 7 C s 339 5.227493 13 O s
111 -5.173341 5 C s 310 5.194887 12 O s
368 5.130481 14 O s 136 4.697194 6 C s
165 -4.445730 7 C s 281 -4.419189 11 N s
Vector 260 Occ=0.000000D+00 E= 2.535680D+00
MO Center= 1.8D-01, 2.9D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.923400 13 O s 310 -3.346651 12 O s
282 2.889907 11 N px 284 -2.251364 11 N pz
165 -1.713385 7 C s 311 1.719330 12 O px
169 1.681007 7 C s 342 -1.596923 13 O pz
283 1.383565 11 N py 111 -1.287571 5 C s
Vector 261 Occ=0.000000D+00 E= 2.540481D+00
MO Center= 3.2D-02, 9.2D-01, 4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.969741 7 C s 169 -6.869645 7 C s
368 -6.514108 14 O s 197 5.117204 8 C pz
281 4.595484 11 N s 111 4.037300 5 C s
72 3.711670 3 O s 154 -3.640239 6 C dyz
182 -3.636497 7 C dyy 210 3.550185 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.577777D+00
MO Center= 5.2D-01, -3.0D-01, 5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.919982 11 N s 368 -5.722660 14 O s
223 4.538307 9 C s 230 -3.815402 9 C pz
409 3.669904 17 H s 228 -3.566233 9 C px
190 3.522060 8 C s 339 3.235845 13 O s
197 3.067385 8 C pz 269 -2.878693 10 C dyy
Vector 263 Occ=0.000000D+00 E= 2.591547D+00
MO Center= 4.7D-01, -7.6D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.934159 5 C s 223 -7.739536 9 C s
252 7.441761 10 C s 285 -5.925080 11 N s
169 -5.204950 7 C s 269 -4.678733 10 C dyy
409 4.351436 17 H s 123 3.719580 5 C dxz
39 -3.641311 2 N s 248 -3.449648 10 C s
Vector 264 Occ=0.000000D+00 E= 2.655805D+00
MO Center= -1.7D+00, 1.3D-01, -2.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.561376 3 O s 43 7.225487 2 N s
136 -7.149153 6 C s 39 6.450428 2 N s
227 6.059137 9 C s 165 5.991239 7 C s
223 5.667039 9 C s 399 5.074371 16 H s
182 -4.397641 7 C dyy 111 -3.698499 5 C s
Vector 265 Occ=0.000000D+00 E= 2.700850D+00
MO Center= -7.0D-01, 1.3D+00, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.830892 7 C px 104 -0.703101 5 C px
164 -0.626954 7 C pz 158 -0.618803 7 C px
133 0.593401 6 C px 106 0.533592 5 C pz
100 0.489856 5 C px 160 0.464669 7 C pz
135 -0.455296 6 C pz 129 -0.448959 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730730D+00
MO Center= -6.5D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.888151 6 C px 314 0.827218 12 O s
310 0.765085 12 O s 249 -0.725849 10 C px
135 -0.670988 6 C pz 129 -0.626291 6 C px
339 -0.625373 13 O s 282 -0.589630 11 N px
104 0.564527 5 C px 251 0.551880 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.775185D+00
MO Center= 7.5D-02, 3.4D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.934788 8 C px 343 0.709928 13 O s
193 -0.704215 8 C pz 104 -0.679652 5 C px
187 -0.627151 8 C px 220 0.612094 9 C px
112 0.602822 5 C px 249 -0.585731 10 C px
106 0.505210 5 C pz 257 -0.502820 10 C px
Vector 268 Occ=0.000000D+00 E= 2.826829D+00
MO Center= 3.7D-01, 4.3D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.687659 12 O s 343 -1.370017 13 O s
286 -1.320929 11 N px 288 1.079072 11 N pz
220 -0.888390 9 C px 39 -0.815978 2 N s
191 0.760725 8 C px 287 -0.683363 11 N py
222 0.668350 9 C pz 225 0.659111 9 C py
Vector 269 Occ=0.000000D+00 E= 2.840584D+00
MO Center= -8.0D-01, 9.3D-01, -5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.465983 2 N s 227 -6.082817 9 C s
389 -4.711754 15 H s 111 4.044182 5 C s
110 3.705841 5 C pz 223 -3.314214 9 C s
136 -3.282348 6 C s 196 -2.884410 8 C py
194 2.855944 8 C s 200 -2.763758 8 C py
Vector 270 Occ=0.000000D+00 E= 2.905681D+00
MO Center= -7.3D-02, 1.7D-01, -3.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.866437 10 C s 227 7.275080 9 C s
223 -5.528168 9 C s 254 5.491795 10 C py
14 -4.892457 1 O s 409 4.486499 17 H s
165 4.314546 7 C s 200 4.057670 8 C py
169 -3.812343 7 C s 45 -3.549737 2 N py
Vector 271 Occ=0.000000D+00 E= 2.915382D+00
MO Center= -5.8D-01, 1.2D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.846332 7 C s 252 6.607940 10 C s
39 -5.656878 2 N s 111 -4.173461 5 C s
110 -4.043422 5 C pz 399 3.813930 16 H s
227 -3.280570 9 C s 254 3.204547 10 C py
72 -2.904899 3 O s 167 -2.906966 7 C py
Vector 272 Occ=0.000000D+00 E= 2.977974D+00
MO Center= -2.4D-01, 5.3D-01, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.006123 12 O s 339 1.001086 13 O s
282 0.922539 11 N px 343 0.766084 13 O s
284 -0.696787 11 N pz 314 -0.627261 12 O s
220 -0.612129 9 C px 133 0.597715 6 C px
162 -0.598876 7 C px 249 0.591064 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983979D+00
MO Center= -3.7D-01, 8.3D-01, -4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.412079 12 O s 111 0.789139 5 C s
227 -0.681924 9 C s 285 -0.656924 11 N s
343 -0.648054 13 O s 288 0.564756 11 N pz
286 -0.534367 11 N px 282 -0.519024 11 N px
145 0.459385 6 C dxy 287 -0.459346 11 N py
Vector 274 Occ=0.000000D+00 E= 3.055290D+00
MO Center= -3.1D-01, 6.6D-01, -4.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.647633 2 N s 72 -4.661815 3 O s
68 4.561027 3 O s 169 4.160548 7 C s
111 -4.048108 5 C s 165 -3.596755 7 C s
136 2.445634 6 C s 310 -2.078559 12 O s
339 -1.992098 13 O s 14 -1.967673 1 O s
Vector 275 Occ=0.000000D+00 E= 3.071966D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.137649 13 O s 314 -1.524026 12 O s
286 1.193282 11 N px 339 -1.178247 13 O s
111 0.950032 5 C s 310 0.846894 12 O s
288 -0.805073 11 N pz 220 0.701358 9 C px
224 -0.613625 9 C px 222 -0.586033 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.107012D+00
MO Center= -5.3D-01, 3.2D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.352332 2 N s 72 -4.782723 3 O s
14 -4.596368 1 O s 68 4.255279 3 O s
111 -4.190574 5 C s 368 3.426427 14 O s
10 3.336828 1 O s 107 3.206994 5 C s
285 -3.153596 11 N s 194 2.601446 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135112D+00
MO Center= -6.3D-01, -1.1D+00, -1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.362527 1 O s 10 -10.525689 1 O s
227 -10.430463 9 C s 72 -7.388752 3 O s
45 7.342010 2 N py 43 -6.794876 2 N s
68 5.902039 3 O s 169 5.632550 7 C s
200 -4.802995 8 C py 111 4.339318 5 C s
Vector 278 Occ=0.000000D+00 E= 3.143167D+00
MO Center= 2.8D-01, -7.1D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.397335 5 C s 227 -9.824987 9 C s
72 7.798154 3 O s 339 -7.168986 13 O s
343 6.850687 13 O s 68 -6.684139 3 O s
285 -6.712527 11 N s 14 -5.375257 1 O s
310 -4.861709 12 O s 169 -4.831688 7 C s
Vector 279 Occ=0.000000D+00 E= 3.145965D+00
MO Center= 2.1D+00, -9.4D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.444320 12 O s 343 -10.489446 13 O s
310 -9.728082 12 O s 339 7.447591 13 O s
286 -6.287139 11 N px 288 4.360407 11 N pz
287 -2.832111 11 N py 324 2.456648 12 O dxx
327 2.425522 12 O dyy 329 2.416007 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176387D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.980758 14 O s 252 13.731547 10 C s
165 -13.395165 7 C s 223 -12.599373 9 C s
136 9.567129 6 C s 197 -7.107755 8 C pz
107 -6.806426 5 C s 194 6.736692 8 C s
254 5.394276 10 C py 43 -5.054474 2 N s
Vector 281 Occ=0.000000D+00 E= 3.200768D+00
MO Center= -3.0D-01, 6.9D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.475357 9 C s 43 5.498307 2 N s
136 -4.629922 6 C s 72 -3.715982 3 O s
111 -3.318520 5 C s 169 3.025134 7 C s
254 -2.531248 10 C py 110 2.336354 5 C pz
39 2.227325 2 N s 165 -2.125937 7 C s
Vector 282 Occ=0.000000D+00 E= 3.206939D+00
MO Center= -1.5D-01, 1.9D-01, -8.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.736340 13 O s 310 1.588855 12 O s
343 0.931686 13 O s 314 -0.781428 12 O s
261 0.768723 10 C dxy 282 -0.718396 11 N px
252 -0.686733 10 C s 267 -0.605741 10 C dxy
226 -0.532264 9 C pz 284 0.483654 11 N pz
Vector 283 Occ=0.000000D+00 E= 3.225411D+00
MO Center= -3.5D-01, 2.7D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.255093 1 O s 169 -5.178813 7 C s
111 4.531647 5 C s 10 -3.573870 1 O s
43 -3.473703 2 N s 45 3.244440 2 N py
227 2.777277 9 C s 230 2.685270 9 C pz
368 2.670759 14 O s 200 2.577995 8 C py
Vector 284 Occ=0.000000D+00 E= 3.231146D+00
MO Center= -7.1D-02, 4.9D-01, 1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.579464 2 N s 285 5.422344 11 N s
111 -5.336349 5 C s 252 -4.869840 10 C s
368 4.648771 14 O s 223 -4.465308 9 C s
169 4.054115 7 C s 14 -3.844578 1 O s
39 3.372219 2 N s 194 3.296641 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233852D+00
MO Center= -1.6D-01, 5.0D-01, 5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.907383 5 C s 43 -4.834752 2 N s
169 -3.906266 7 C s 285 -3.877011 11 N s
223 3.398676 9 C s 368 -3.354782 14 O s
252 3.032230 10 C s 310 -3.035141 12 O s
14 3.006179 1 O s 10 -2.412928 1 O s
Vector 286 Occ=0.000000D+00 E= 3.251734D+00
MO Center= -6.0D-01, 5.1D-01, -5.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.018436 5 C s 227 -8.151511 9 C s
169 -7.750760 7 C s 43 -6.178048 2 N s
142 5.075281 6 C py 72 4.993139 3 O s
194 4.897628 8 C s 68 -4.813957 3 O s
39 3.647060 2 N s 172 3.537675 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277508D+00
MO Center= -3.4D-01, 9.8D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.320424 14 O s 136 1.948382 6 C s
223 -1.824744 9 C s 165 -1.735327 7 C s
39 1.493835 2 N s 197 -1.442572 8 C pz
43 -1.331508 2 N s 167 1.293466 7 C py
252 1.266449 10 C s 310 1.078999 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278534D+00
MO Center= -4.2D-01, 8.1D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.459558 14 O s 136 4.002878 6 C s
165 -3.684844 7 C s 223 -3.660366 9 C s
39 3.326608 2 N s 43 -2.971549 2 N s
252 2.885210 10 C s 197 -2.829554 8 C pz
167 2.676955 7 C py 72 2.336869 3 O s
Vector 289 Occ=0.000000D+00 E= 3.338544D+00
MO Center= -1.1D-01, 5.6D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.764950 6 C s 227 8.666891 9 C s
169 -7.911577 7 C s 252 -6.890354 10 C s
109 -4.918172 5 C py 200 4.394935 8 C py
167 4.204555 7 C py 229 4.172686 9 C py
138 -4.076642 6 C py 254 -3.799096 10 C py
Vector 290 Occ=0.000000D+00 E= 3.357633D+00
MO Center= -1.2D-01, 6.7D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.331397 5 C s 194 -4.426409 8 C s
252 -4.111327 10 C s 136 -3.961283 6 C s
223 3.189822 9 C s 165 3.022080 7 C s
254 -2.730507 10 C py 197 2.213781 8 C pz
167 -1.977331 7 C py 285 1.917576 11 N s
Vector 291 Occ=0.000000D+00 E= 3.357939D+00
MO Center= -9.2D-02, 4.1D-01, 9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.259947 5 C s 194 -8.482017 8 C s
136 -8.107199 6 C s 252 -7.574737 10 C s
165 5.973948 7 C s 223 5.896932 9 C s
254 -4.574024 10 C py 167 -3.937474 7 C py
285 3.852527 11 N s 197 3.552305 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.392173D+00
MO Center= -3.9D-01, 6.4D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.397249 5 C s 227 -6.339110 9 C s
111 5.542185 5 C s 252 -4.932705 10 C s
165 4.867678 7 C s 109 -3.965974 5 C py
43 -3.763587 2 N s 142 3.262547 6 C py
108 3.204110 5 C px 255 3.170042 10 C pz
Vector 293 Occ=0.000000D+00 E= 3.406600D+00
MO Center= -1.1D-01, 8.0D-01, 3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.750040 8 C s 136 5.133319 6 C s
227 4.200676 9 C s 109 -3.986462 5 C py
107 -3.434734 5 C s 138 -3.157222 6 C py
111 -2.812262 5 C s 165 -2.674060 7 C s
230 2.626108 9 C pz 399 -2.443927 16 H s
Vector 294 Occ=0.000000D+00 E= 3.412157D+00
MO Center= -1.3D-01, 9.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.563378 13 O s 310 1.457706 12 O s
194 0.828001 8 C s 282 -0.697170 11 N px
122 -0.688639 5 C dxy 213 -0.675260 8 C dzz
206 -0.651486 8 C dyz 212 0.645141 8 C dyz
284 0.631202 11 N pz 202 -0.616866 8 C dxx
Vector 295 Occ=0.000000D+00 E= 3.419676D+00
MO Center= -1.4D-01, 4.4D-01, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.285790 12 O s 339 -2.173202 13 O s
282 -1.094816 11 N px 314 -1.084486 12 O s
343 1.002737 13 O s 209 -0.861125 8 C dxy
284 0.841926 11 N pz 238 -0.805780 9 C dxy
125 0.748185 5 C dyz 203 0.653000 8 C dxy
Vector 296 Occ=0.000000D+00 E= 3.430648D+00
MO Center= -4.5D-01, 9.2D-01, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.150372 7 C s 194 -4.665158 8 C s
252 -4.409126 10 C s 136 -4.302332 6 C s
223 4.228190 9 C s 167 -3.688920 7 C py
139 -3.335775 6 C pz 197 3.141017 8 C pz
39 3.057242 2 N s 110 2.609714 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485221D+00
MO Center= -7.3D-02, 7.2D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.466556 6 C s 165 -8.085350 7 C s
107 -7.955685 5 C s 223 -7.438892 9 C s
252 7.026179 10 C s 111 -5.659699 5 C s
109 -5.374033 5 C py 254 4.594133 10 C py
43 -4.364605 2 N s 110 -3.940873 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.487277D+00
MO Center= -2.1D-01, 5.5D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.996779 6 C s 310 -1.513137 12 O s
339 1.424383 13 O s 223 -1.175027 9 C s
165 -1.090771 7 C s 107 -1.016866 5 C s
241 0.995223 9 C dyz 109 -0.906834 5 C py
169 0.869116 7 C s 266 -0.820770 10 C dxx
Vector 299 Occ=0.000000D+00 E= 3.499240D+00
MO Center= -4.0D-01, 6.6D-01, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.165030 12 O s 339 -2.086433 13 O s
282 -1.459520 11 N px 284 1.025051 11 N pz
314 -1.004271 12 O s 154 -0.995033 6 C dyz
343 0.879970 13 O s 122 0.849259 5 C dxy
123 0.696847 5 C dxz 151 0.685467 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.513239D+00
MO Center= -4.6D-01, 5.7D-01, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.936438 9 C s 169 7.681513 7 C s
200 -4.439920 8 C py 229 -4.218867 9 C py
136 3.557576 6 C s 41 3.443169 2 N py
125 3.254603 5 C dyz 224 3.258425 9 C px
154 3.160297 6 C dyz 170 3.169848 7 C px
Vector 301 Occ=0.000000D+00 E= 3.553893D+00
MO Center= -2.5D-01, 4.6D-01, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.403354 9 C s 194 7.877486 8 C s
165 -6.076373 7 C s 252 4.453655 10 C s
43 -4.267185 2 N s 197 -3.157630 8 C pz
255 2.972144 10 C pz 389 2.734515 15 H s
227 -2.642291 9 C s 132 -2.586745 6 C s
Vector 302 Occ=0.000000D+00 E= 3.569353D+00
MO Center= -8.6D-03, 2.7D-02, 3.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.272703 12 O s 343 -1.172201 13 O s
241 1.005033 9 C dyz 237 0.996657 9 C dxx
267 0.935437 10 C dxy 213 0.748753 8 C dzz
242 -0.716994 9 C dzz 231 -0.688994 9 C dxx
210 -0.685261 8 C dxz 270 -0.674990 10 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579221D+00
MO Center= -1.3D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.800167 10 C s 223 -8.424193 9 C s
107 -8.312949 5 C s 136 5.236092 6 C s
194 5.127015 8 C s 165 -4.543361 7 C s
196 -4.225139 8 C py 169 4.166164 7 C s
254 4.030632 10 C py 399 -3.624497 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608317D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.897783 4 H px 94 -0.682927 4 H pz
95 -0.519553 4 H px 228 0.428484 9 C px
97 0.395978 4 H pz 93 0.382166 4 H py
199 -0.305097 8 C px 286 -0.297633 11 N px
230 -0.277438 9 C pz 267 -0.276507 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614378D+00
MO Center= -2.3D-01, 5.4D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.965124 9 C dxy 266 0.961001 10 C dxx
125 0.922876 5 C dyz 194 -0.920357 8 C s
184 0.848157 7 C dzz 242 -0.819304 9 C dzz
151 -0.807416 6 C dxy 209 0.791860 8 C dxy
212 -0.772537 8 C dyz 225 0.705048 9 C py
Vector 306 Occ=0.000000D+00 E= 3.624012D+00
MO Center= 1.9D-01, 2.3D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.663782 8 C s 225 -6.474039 9 C py
165 -4.900425 7 C s 223 -4.735349 9 C s
196 -3.863152 8 C py 136 3.604826 6 C s
197 -3.166130 8 C pz 254 2.996501 10 C py
409 2.941406 17 H s 248 -2.754205 10 C s
Vector 307 Occ=0.000000D+00 E= 3.669056D+00
MO Center= -2.1D-01, 3.9D-01, -6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.875438 11 N s 111 -4.380945 5 C s
223 -3.024404 9 C s 252 2.813342 10 C s
110 -2.762574 5 C pz 107 -2.634746 5 C s
138 -2.535943 6 C py 270 -2.345310 10 C dyz
219 2.316167 9 C s 225 2.202874 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710301D+00
MO Center= -1.1D+00, -3.1D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.149083 2 N px 112 -1.055856 5 C px
38 -0.877157 2 N pz 114 0.855637 5 C pz
32 -0.840102 2 N px 339 0.819120 13 O s
267 -0.813369 10 C dxy 343 -0.811517 13 O s
44 0.764921 2 N px 286 -0.736177 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744420D+00
MO Center= -5.2D-01, 6.4D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.582049 10 C s 125 -2.891081 5 C dyz
138 -2.788045 6 C py 41 -2.503384 2 N py
107 -2.388476 5 C s 165 -2.350588 7 C s
180 2.221511 7 C dxy 197 -2.206182 8 C pz
270 2.071016 10 C dyz 110 -2.043568 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.807060D+00
MO Center= -2.8D-01, 6.6D-01, -5.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.213219 8 C s 223 17.550660 9 C s
107 17.440429 5 C s 136 -14.785017 6 C s
165 14.460980 7 C s 252 -14.160062 10 C s
167 -6.644608 7 C py 154 6.262170 6 C dyz
254 -6.172659 10 C py 197 6.040397 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.835054D+00
MO Center= -1.3D+00, 2.2D-01, -1.6D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.617290 7 C s 252 -7.421526 10 C s
136 -5.682875 6 C s 43 5.143972 2 N s
223 4.917295 9 C s 39 3.744176 2 N s
72 -2.942440 3 O s 226 -2.918975 9 C pz
194 -2.868970 8 C s 14 -2.808050 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843537D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.681350 15 H px 395 -0.578719 15 H px
402 0.549959 16 H px 394 -0.503619 15 H pz
397 0.445481 15 H pz 405 -0.442889 16 H px
404 -0.416429 16 H pz 150 -0.406135 6 C dxx
339 0.395283 13 O s 310 -0.388240 12 O s
Vector 313 Occ=0.000000D+00 E= 3.866447D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.857269 17 H px 415 -0.794121 17 H px
314 -0.699996 12 O s 267 -0.684835 10 C dxy
414 -0.644519 17 H pz 339 0.619062 13 O s
417 0.592024 17 H pz 261 0.577659 10 C dxy
286 0.573280 11 N px 282 0.567198 11 N px
Vector 314 Occ=0.000000D+00 E= 3.897369D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.697977 12 O s 343 -0.691755 13 O s
402 -0.669112 16 H px 405 0.616724 16 H px
392 0.556673 15 H px 395 -0.523516 15 H px
404 0.512797 16 H pz 180 -0.491029 7 C dxy
407 -0.479743 16 H pz 286 -0.462984 11 N px
Vector 315 Occ=0.000000D+00 E= 3.901533D+00
MO Center= -4.9D-01, 5.0D-01, -3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.391389 7 C s 252 -6.356822 10 C s
194 -5.475172 8 C s 223 5.422871 9 C s
107 4.818772 5 C s 136 -4.840808 6 C s
254 -2.676705 10 C py 285 2.322824 11 N s
226 -2.127641 9 C pz 210 -2.012631 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922460D+00
MO Center= -2.8D-01, 2.9D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.799635 10 C s 169 3.966083 7 C s
223 -3.756928 9 C s 136 -3.690079 6 C s
269 -3.525569 10 C dyy 409 3.295466 17 H s
109 3.016584 5 C py 248 -2.910860 10 C s
41 -2.873784 2 N py 132 2.816792 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954197D+00
MO Center= -6.1D-01, 6.8D-01, -4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.989977 6 C s 223 -4.523045 9 C s
389 4.216809 15 H s 132 -3.220912 6 C s
43 -3.169263 2 N s 151 2.728228 6 C dxy
154 2.732247 6 C dyz 125 2.434431 5 C dyz
150 -2.205770 6 C dxx 109 -2.148251 5 C py
Vector 318 Occ=0.000000D+00 E= 3.982981D+00
MO Center= -7.0D-01, -2.5D-02, -9.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.167459 6 C s 169 4.112378 7 C s
111 -3.778591 5 C s 165 -3.537240 7 C s
43 3.375665 2 N s 399 -2.477149 16 H s
107 -2.145555 5 C s 182 2.147840 7 C dyy
161 2.081244 7 C s 125 -1.841807 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.021678D+00
MO Center= -3.1D-01, 1.5D-01, -3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.913187 10 C s 107 8.165833 5 C s
136 -6.460738 6 C s 223 4.652287 9 C s
165 4.621253 7 C s 227 4.359353 9 C s
226 -4.124430 9 C pz 111 -3.482340 5 C s
248 3.084900 10 C s 255 -3.014399 10 C pz
Vector 320 Occ=0.000000D+00 E= 4.028671D+00
MO Center= -6.6D-01, 7.0D-01, -4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.017780 7 C s 136 -9.991783 6 C s
107 7.051358 5 C s 194 -6.851830 8 C s
223 5.522797 9 C s 182 -4.929472 7 C dyy
399 4.827774 16 H s 161 -4.557321 7 C s
132 4.083914 6 C s 252 -3.881545 10 C s
Vector 321 Occ=0.000000D+00 E= 4.069472D+00
MO Center= -9.5D-01, 5.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.045462 5 C s 252 -3.166832 10 C s
111 -2.384123 5 C s 136 -2.234586 6 C s
255 2.002866 10 C pz 126 -1.930819 5 C dzz
253 1.704890 10 C px 10 1.676278 1 O s
103 -1.646057 5 C s 90 1.624851 4 H s
Vector 322 Occ=0.000000D+00 E= 4.091325D+00
MO Center= -4.4D-02, 4.9D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.526440 10 C s 269 -4.076539 10 C dyy
248 -3.808915 10 C s 409 3.591597 17 H s
161 2.692546 7 C s 111 2.537307 5 C s
132 -2.454905 6 C s 194 2.372706 8 C s
169 -2.240832 7 C s 239 2.180745 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.118307D+00
MO Center= -5.3D-01, 3.0D-01, -5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.757707 6 C s 165 4.704777 7 C s
39 4.463155 2 N s 194 -4.345561 8 C s
248 3.693573 10 C s 132 3.445491 6 C s
190 3.405481 8 C s 409 -3.341409 17 H s
103 -3.159040 5 C s 161 -3.051866 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166545D+00
MO Center= 6.4D-02, 2.9D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.588068 9 C s 252 -5.058345 10 C s
227 -4.361206 9 C s 165 -4.042909 7 C s
154 -3.737077 6 C dyz 389 -3.582758 15 H s
399 3.321363 16 H s 169 3.297342 7 C s
151 -3.122616 6 C dxy 136 2.982303 6 C s
Vector 325 Occ=0.000000D+00 E= 4.195053D+00
MO Center= 1.4D+00, -6.7D-01, 1.4D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.979693 5 C s 165 -1.866524 7 C s
168 1.736440 7 C pz 139 1.713445 6 C pz
314 -1.655438 12 O s 278 1.537238 11 N px
196 -1.519723 8 C py 138 1.511753 6 C py
343 1.478589 13 O s 339 1.451939 13 O s
Vector 326 Occ=0.000000D+00 E= 4.197088D+00
MO Center= -8.3D-01, 1.1D+00, -4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.768345 7 C s 168 -4.832425 7 C pz
139 -4.561368 6 C pz 107 -4.275268 5 C s
196 3.929172 8 C py 138 -3.595112 6 C py
109 -3.427640 5 C py 108 3.036604 5 C px
166 -2.847999 7 C px 136 -2.742954 6 C s
Vector 327 Occ=0.000000D+00 E= 4.231064D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.039950 5 C s 169 -5.879309 7 C s
136 5.236485 6 C s 107 -4.111075 5 C s
125 -3.799169 5 C dyz 122 -3.327762 5 C dxy
109 -2.996269 5 C py 154 -2.692230 6 C dyz
399 -2.530188 16 H s 72 2.119223 3 O s
Vector 328 Occ=0.000000D+00 E= 4.348258D+00
MO Center= -4.1D-01, -3.7D-01, -7.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -6.008823 10 C pz 109 5.820697 5 C py
225 -5.193688 9 C py 253 -4.989248 10 C px
138 4.877583 6 C py 226 -4.802210 9 C pz
169 4.603082 7 C s 139 4.408655 6 C pz
168 4.365011 7 C pz 196 -4.250231 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365410D+00
MO Center= -4.5D-02, 6.6D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.535606 9 C dyz 223 -6.891308 9 C s
194 6.469564 8 C s 209 5.120007 8 C dxy
132 -4.969272 6 C s 268 -4.883530 10 C dxz
252 4.768135 10 C s 181 4.549162 7 C dxz
122 -4.465503 5 C dxy 136 4.448017 6 C s
Vector 330 Occ=0.000000D+00 E= 4.470471D+00
MO Center= -3.6D-01, 6.0D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.743853 10 C s 409 -4.097641 17 H s
389 3.732325 15 H s 165 -2.974839 7 C s
269 2.847267 10 C dyy 107 -2.801665 5 C s
194 2.631494 8 C s 111 -2.500813 5 C s
227 2.463225 9 C s 241 2.408194 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592547D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.474264 16 H s 389 4.238504 15 H s
182 3.608944 7 C dyy 107 -2.956379 5 C s
151 2.954648 6 C dxy 152 -2.887150 6 C dxz
165 2.833065 7 C s 252 -2.582127 10 C s
111 -2.566501 5 C s 154 2.466766 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692437D+00
MO Center= 5.0D-01, -7.0D-02, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.471147 5 C s 409 -3.327788 17 H s
269 3.028714 10 C dyy 227 -2.753471 9 C s
239 -2.090716 9 C dxz 285 2.062234 11 N s
103 -1.942354 5 C s 241 1.838455 9 C dyz
126 -1.598558 5 C dzz 252 1.595701 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704278D+00
MO Center= 9.4D-01, -3.7D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.293802 5 C s 227 -1.994560 9 C s
409 -1.827594 17 H s 269 1.732257 10 C dyy
169 -1.707469 7 C s 296 -1.346388 11 N dxy
103 -1.283337 5 C s 238 1.286539 9 C dxy
252 1.270826 10 C s 223 -1.203364 9 C s
Vector 334 Occ=0.000000D+00 E= 4.719969D+00
MO Center= -1.4D+00, -4.5D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.914885 2 N dxx 51 0.912612 2 N dyz
57 -0.800388 2 N dyz 53 -0.765964 2 N dxx
52 -0.596878 2 N dzz 122 -0.563476 5 C dxy
125 0.477173 5 C dyz 58 0.471763 2 N dzz
69 -0.447567 3 O px 48 -0.375992 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.727001D+00
MO Center= 1.1D+00, -6.6D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.267654 11 N s 223 4.550775 9 C s
252 -3.646572 10 C s 194 -3.254790 8 C s
111 -3.120142 5 C s 241 2.922834 9 C dyz
107 2.612005 5 C s 224 -2.611750 9 C px
39 -2.507850 2 N s 225 2.266091 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749205D+00
MO Center= -1.0D+00, -3.1D-01, -1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.028293 2 N s 103 3.438820 5 C s
248 -3.143920 10 C s 123 3.114404 5 C dxz
39 -3.053123 2 N s 409 2.908385 17 H s
126 2.893043 5 C dzz 132 -2.843006 6 C s
269 -2.854231 10 C dyy 124 2.651217 5 C dyy
Vector 337 Occ=0.000000D+00 E= 4.754217D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.152156 2 N dxy 48 1.128825 2 N dxy
126 0.934687 5 C dzz 55 -0.923683 2 N dxz
49 0.802405 2 N dxz 56 -0.673071 2 N dyy
43 0.624146 2 N s 52 -0.613969 2 N dzz
50 0.541313 2 N dyy 103 0.538565 5 C s
Vector 338 Occ=0.000000D+00 E= 4.809336D+00
MO Center= -2.0D+00, 3.4D-03, -2.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.024871 3 O px 61 -0.827866 3 O px
67 -0.775758 3 O pz 63 0.626477 3 O pz
69 -0.626642 3 O px 71 0.478981 3 O pz
66 0.436132 3 O py 52 0.407213 2 N dzz
58 -0.380915 2 N dzz 122 0.371660 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819451D+00
MO Center= 2.3D-01, 9.7D-01, 8.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.870138 9 C s 223 3.784790 9 C s
111 3.094405 5 C s 252 -3.099086 10 C s
200 -2.678466 8 C py 165 2.407729 7 C s
241 -2.045226 9 C dyz 239 2.009992 9 C dxz
238 -1.781256 9 C dxy 172 1.760883 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848460D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.301763 12 O s 343 -1.261050 13 O s
295 1.022801 11 N dxx 299 0.988772 11 N dyz
286 -0.962331 11 N px 340 0.735546 13 O px
288 0.727396 11 N pz 289 -0.654245 11 N dxx
293 -0.648046 11 N dyz 228 0.630536 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852770D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.370493 10 C s 226 2.285820 9 C pz
169 -1.867946 7 C s 223 -1.845958 9 C s
107 -1.691386 5 C s 194 -1.683702 8 C s
225 1.656345 9 C py 227 1.598798 9 C s
110 -1.451348 5 C pz 254 1.420681 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857787D+00
MO Center= -1.1D+00, -1.5D+00, -2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.084726 1 O px 3 -0.877547 1 O px
9 -0.822776 1 O pz 11 -0.773226 1 O px
5 0.665637 1 O pz 13 0.584905 1 O pz
44 -0.561937 2 N px 15 0.471891 1 O px
8 0.459647 1 O py 46 0.404993 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883320D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.245244 9 C s 308 0.817568 12 O py
337 -0.804236 13 O py 304 -0.664706 12 O py
333 0.658765 13 O py 338 -0.660232 13 O pz
309 0.630969 12 O pz 200 0.625098 8 C py
230 0.620782 9 C pz 169 -0.612231 7 C s
Vector 344 Occ=0.000000D+00 E= 4.935101D+00
MO Center= -5.1D-01, -8.5D-01, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.789301 5 C s 227 -4.931407 9 C s
142 2.521217 6 C py 172 1.916426 7 C pz
269 -1.918113 10 C dyy 200 -1.718296 8 C py
409 1.621871 17 H s 170 1.572909 7 C px
241 -1.337477 9 C dyz 107 1.302880 5 C s
Vector 345 Occ=0.000000D+00 E= 4.951466D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.229423 8 C s 252 -1.791303 10 C s
259 -1.744798 10 C pz 230 1.714849 9 C pz
225 -1.628547 9 C py 226 -1.461067 9 C pz
409 -1.252562 17 H s 258 -1.241194 10 C py
45 1.199685 2 N py 114 1.063308 5 C pz
Vector 346 Occ=0.000000D+00 E= 4.958819D+00
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.259112 9 C px 343 1.200195 13 O s
199 1.188845 8 C px 365 -1.191166 14 O px
314 -1.011684 12 O s 286 0.952914 11 N px
361 0.942208 14 O px 367 0.885168 14 O pz
369 0.856421 14 O px 201 -0.748730 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975129D+00
MO Center= -2.0D-01, -8.3D-01, -7.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.823584 6 C s 111 2.659746 5 C s
169 -2.027058 7 C s 194 2.015586 8 C s
45 -1.939283 2 N py 14 -1.839417 1 O s
68 -1.689430 3 O s 165 -1.678475 7 C s
252 -1.546145 10 C s 72 1.518480 3 O s
Vector 348 Occ=0.000000D+00 E= 5.007106D+00
MO Center= -2.5D-05, 2.8D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.437610 7 C s 270 -2.691908 10 C dyz
125 2.577925 5 C dyz 227 -2.535027 9 C s
200 -2.134322 8 C py 151 2.023053 6 C dxy
105 2.003668 5 C py 222 -1.976756 9 C pz
251 -1.780578 10 C pz 154 1.713774 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050672D+00
MO Center= 1.1D+00, -3.8D-01, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.776065 11 N s 281 -6.074910 11 N s
111 -3.836339 5 C s 169 2.938547 7 C s
343 -2.744472 13 O s 252 2.721801 10 C s
314 -2.719179 12 O s 224 2.475561 9 C px
225 -2.354021 9 C py 230 -2.228786 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.064298D+00
MO Center= -2.6D-01, 1.2D+00, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.312432 11 N s 281 -3.428526 11 N s
252 3.315515 10 C s 223 -2.984390 9 C s
111 -2.720354 5 C s 152 2.523846 6 C dxz
165 -2.169486 7 C s 226 2.169238 9 C pz
224 2.141271 9 C px 107 -2.128512 5 C s
Vector 351 Occ=0.000000D+00 E= 5.105674D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.523768 11 N dyz 295 1.516011 11 N dxx
339 1.318351 13 O s 310 -1.302305 12 O s
282 1.065823 11 N px 336 1.020893 13 O px
300 -0.917519 11 N dzz 309 -0.778886 12 O pz
284 -0.765432 11 N pz 293 -0.722772 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.198631D+00
MO Center= -1.4D+00, -3.5D-01, -2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.007979 2 N s 111 -4.232982 5 C s
169 3.076787 7 C s 110 2.638584 5 C pz
125 -2.504875 5 C dyz 285 2.467045 11 N s
72 2.388132 3 O s 55 2.082123 2 N dxz
154 -2.064075 6 C dyz 389 -2.008150 15 H s
Vector 353 Occ=0.000000D+00 E= 5.260750D+00
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.930202 2 N s 111 -2.681598 5 C s
122 2.314056 5 C dxy 54 -1.887673 2 N dxy
169 1.883915 7 C s 58 -1.774739 2 N dzz
10 -1.714648 1 O s 35 -1.680194 2 N s
68 -1.621075 3 O s 107 -1.592178 5 C s
Vector 354 Occ=0.000000D+00 E= 5.325294D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.215464 9 C s 169 -4.975046 7 C s
200 4.131082 8 C py 196 -3.788617 8 C py
225 -3.736176 9 C py 168 2.753489 7 C pz
212 2.570479 8 C dyz 138 2.468471 6 C py
166 2.463490 7 C px 172 -2.331327 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.379279D+00
MO Center= -9.1D-01, -3.0D-01, -1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.912628 2 N s 125 3.429197 5 C dyz
109 2.788927 5 C py 154 2.634481 6 C dyz
110 2.593174 5 C pz 72 -2.492895 3 O s
252 -2.470733 10 C s 136 -2.436851 6 C s
225 -2.317529 9 C py 57 2.260471 2 N dyz
Vector 356 Occ=0.000000D+00 E= 5.453043D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.656229 11 N s 39 3.579471 2 N s
241 2.830667 9 C dyz 297 -2.771275 11 N dxz
219 2.475764 9 C s 296 2.008373 11 N dxy
285 1.952339 11 N s 110 1.791748 5 C pz
230 1.789738 9 C pz 240 1.795537 9 C dyy
Vector 357 Occ=0.000000D+00 E= 5.694599D+00
MO Center= -1.8D+00, -1.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.972274 2 N dyz 124 2.589750 5 C dyy
136 2.536306 6 C s 132 -2.469903 6 C s
169 2.464325 7 C s 123 -2.314176 5 C dxz
55 -1.718990 2 N dxz 125 1.717385 5 C dyz
269 1.674305 10 C dyy 41 1.539988 2 N py
Vector 358 Occ=0.000000D+00 E= 5.909523D+00
MO Center= -2.0D+00, -3.0D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.299229 5 C dxy 39 2.249414 2 N s
110 1.999283 5 C pz 109 1.925860 5 C py
136 -1.887051 6 C s 125 -1.866805 5 C dyz
54 1.827607 2 N dxy 42 1.809472 2 N pz
67 1.535725 3 O pz 111 1.481208 5 C s
Vector 359 Occ=0.000000D+00 E= 6.065316D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.610959 11 N s 223 2.451679 9 C s
252 -2.454121 10 C s 277 2.059419 11 N s
107 1.887705 5 C s 194 -1.627479 8 C s
295 1.555169 11 N dxx 307 1.471745 12 O px
165 1.434082 7 C s 300 1.236070 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.217770D+00
MO Center= 5.2D-01, 1.2D+00, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.110046 5 C s 165 2.988495 7 C s
223 2.800914 9 C s 252 -2.682186 10 C s
212 -2.612347 8 C dyz 169 -2.376694 7 C s
210 -2.375620 8 C dxz 399 -2.318597 16 H s
182 2.299645 7 C dyy 213 -2.110318 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.245380D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.931486 11 N px 307 1.418219 12 O px
280 -1.386134 11 N pz 343 1.279321 13 O s
314 -1.255256 12 O s 324 -1.198131 12 O dxx
282 1.128144 11 N px 338 -1.074209 13 O pz
357 -1.077215 13 O dyz 279 0.891462 11 N py
Vector 362 Occ=0.000000D+00 E= 6.265806D+00
MO Center= -9.9D-01, -8.5D-01, -1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.671328 6 C s 223 -2.065146 9 C s
37 1.986686 2 N py 122 -1.981341 5 C dxy
8 1.938302 1 O py 165 -1.935481 7 C s
111 1.883395 5 C s 252 1.757010 10 C s
154 -1.722306 6 C dyz 56 -1.636535 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551744D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.894336 1 O dxx 23 -0.755613 1 O dzz
22 0.673006 1 O dyz 24 -0.441709 1 O dxx
80 0.371074 3 O dyz 29 0.368358 1 O dzz
77 -0.366388 3 O dxy 28 -0.335297 1 O dyz
20 0.322289 1 O dxz 76 0.229989 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576466D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038812 13 O dxy 349 0.853454 13 O dxz
321 0.662951 12 O dyy 323 -0.665659 12 O dzz
354 -0.495619 13 O dxy 355 -0.413579 13 O dxz
111 0.344764 5 C s 322 -0.343172 12 O dyz
327 -0.320410 12 O dyy 329 0.319252 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639931D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.159994 12 O dyz 282 0.877478 11 N px
310 -0.704173 12 O s 339 0.703543 13 O s
284 -0.622869 11 N pz 348 -0.597065 13 O dxy
328 -0.590195 12 O dyz 351 -0.558751 13 O dyz
347 0.547484 13 O dxx 354 0.454553 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.643679D+00
MO Center= -2.0D+00, -1.3D-02, -2.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.028138 3 O dxy 81 -0.754411 3 O dzz
78 0.695001 3 O dxz 83 -0.605240 3 O dxy
19 0.462826 1 O dxy 87 0.441654 3 O dzz
84 -0.408015 3 O dxz 76 0.385847 3 O dxx
79 0.368488 3 O dyy 20 0.284129 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653773D+00
MO Center= -4.6D-01, -1.5D+00, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.986835 9 C s 227 1.671036 9 C s
194 -1.636313 8 C s 20 1.574261 1 O dxz
165 1.376333 7 C s 169 -1.329252 7 C s
252 -1.319042 10 C s 225 1.125630 9 C py
43 -1.060561 2 N s 196 0.959420 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675676D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.839948 3 O dyz 76 0.796900 3 O dxx
86 -0.524734 3 O dyz 82 -0.502357 3 O dxx
81 -0.475461 3 O dzz 77 -0.414813 3 O dxy
380 0.408378 14 O dyz 377 -0.364661 14 O dxy
19 -0.341265 1 O dxy 343 0.331814 13 O s
Vector 369 Occ=0.000000D+00 E= 6.686714D+00
MO Center= 4.9D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -0.932576 14 O dyz 377 0.848753 14 O dxy
376 -0.647329 14 O dxx 343 -0.543788 13 O s
386 0.498792 14 O dyz 379 0.467964 14 O dyy
383 -0.454117 14 O dxy 286 -0.435988 11 N px
310 0.389898 12 O s 80 0.385934 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695393D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.753186 10 C s 226 2.931312 9 C pz
225 2.216696 9 C py 194 -1.886633 8 C s
255 1.885550 10 C pz 285 -1.865185 11 N s
196 1.834126 8 C py 169 -1.519575 7 C s
136 -1.325252 6 C s 227 1.313648 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705534D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.214621 11 N s 223 -2.641954 9 C s
225 1.967579 9 C py 281 1.645222 11 N s
224 -1.261876 9 C px 322 1.172615 12 O dyz
368 -1.088204 14 O s 39 -1.071924 2 N s
229 1.073099 9 C py 252 1.062845 10 C s
Vector 372 Occ=0.000000D+00 E= 6.776174D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.083053 12 O dxy 320 0.872043 12 O dxz
325 -0.781831 12 O dxy 352 -0.688713 13 O dzz
350 0.647374 13 O dyy 326 -0.623286 12 O dxz
296 -0.506920 11 N dxy 358 0.495687 13 O dzz
356 -0.461279 13 O dyy 351 -0.350434 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788957D+00
MO Center= 1.0D+00, 1.2D+00, 2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.759568 10 C s 226 2.109372 9 C pz
223 -1.841156 9 C s 209 -1.677436 8 C dxy
241 -1.547737 9 C dyz 255 1.513892 10 C pz
169 -1.481152 7 C s 225 1.426128 9 C py
212 -1.256178 8 C dyz 194 -1.249190 8 C s
Vector 374 Occ=0.000000D+00 E= 6.791078D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.167811 1 O dxy 25 -0.836570 1 O dxy
22 -0.825167 1 O dyz 20 0.592590 1 O dxz
28 0.593896 1 O dyz 21 0.547735 1 O dyy
77 -0.529704 3 O dxy 252 -0.434266 10 C s
26 -0.424121 1 O dxz 27 -0.379381 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.843128D+00
MO Center= 1.9D+00, -9.5D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.919253 12 O dxy 320 0.860007 12 O dxz
107 -0.824490 5 C s 325 -0.636566 12 O dxy
326 -0.599817 12 O dxz 352 0.577113 13 O dzz
348 -0.564315 13 O dxy 350 -0.553071 13 O dyy
268 -0.501157 10 C dxz 43 0.480326 2 N s
Vector 376 Occ=0.000000D+00 E= 6.874736D+00
MO Center= 1.1D+00, -1.1D+00, 8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.031408 2 N s 252 -0.980998 10 C s
320 -0.876300 12 O dxz 349 0.867425 13 O dxz
223 0.748355 9 C s 319 0.721569 12 O dxy
255 -0.676282 10 C pz 43 0.668884 2 N s
136 -0.616695 6 C s 111 -0.569832 5 C s
Vector 377 Occ=0.000000D+00 E= 6.875027D+00
MO Center= -7.8D-01, -8.4D-01, -1.5D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.861447 2 N s 252 -1.239530 10 C s
136 -1.222650 6 C s 223 1.166855 9 C s
43 1.062749 2 N s 111 -1.055832 5 C s
109 0.987677 5 C py 19 0.825643 1 O dxy
110 0.819504 5 C pz 255 -0.820240 10 C pz
Vector 378 Occ=0.000000D+00 E= 6.915694D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.915363 14 O dzz 377 0.904261 14 O dxy
378 0.743034 14 O dxz 387 0.675602 14 O dzz
383 -0.662659 14 O dxy 376 0.653391 14 O dxx
384 -0.544551 14 O dxz 382 -0.481177 14 O dxx
209 -0.461370 8 C dxy 213 0.449237 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025895D+00
MO Center= -1.7D+00, -3.3D-01, -2.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.450048 2 N s 68 -2.155111 3 O s
110 2.109404 5 C pz 252 -1.683209 10 C s
78 1.401548 3 O dxz 42 1.361084 2 N pz
41 1.255361 2 N py 126 -1.220058 5 C dzz
84 -1.192678 3 O dxz 136 -1.185087 6 C s
Vector 380 Occ=0.000000D+00 E= 7.052499D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.561857 5 C s 169 -1.794477 7 C s
223 -1.672139 9 C s 227 -1.465586 9 C s
252 1.047906 10 C s 219 0.982324 9 C s
142 0.935999 6 C py 39 -0.925461 2 N s
285 -0.913968 11 N s 107 0.857813 5 C s
Vector 381 Occ=0.000000D+00 E= 7.129787D+00
MO Center= -1.7D+00, -2.7D-01, -2.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.891431 3 O s 109 2.859619 5 C py
136 -2.859759 6 C s 72 -2.324561 3 O s
252 2.147992 10 C s 41 -2.086389 2 N py
43 2.021618 2 N s 70 -2.024151 3 O py
40 1.979021 2 N px 89 -1.946642 4 H s
Vector 382 Occ=0.000000D+00 E= 7.175114D+00
MO Center= 7.4D-01, 1.5D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.417487 9 C s 212 2.014718 8 C dyz
169 1.949327 7 C s 68 -1.842366 3 O s
165 -1.170428 7 C s 211 1.172994 8 C dyy
210 -1.144887 8 C dxz 378 1.081452 14 O dxz
241 1.071346 9 C dyz 384 -1.068177 14 O dxz
Vector 383 Occ=0.000000D+00 E= 7.214900D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.659781 12 O s 339 -3.660240 13 O s
282 -2.347250 11 N px 284 1.699077 11 N pz
311 -1.574297 12 O px 342 1.245266 13 O pz
351 -1.185157 13 O dyz 283 -1.086582 11 N py
357 0.955841 13 O dyz 341 -0.937642 13 O py
Vector 384 Occ=0.000000D+00 E= 7.257202D+00
MO Center= 3.2D-01, 8.4D-01, 9.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.174985 14 O s 252 5.151206 10 C s
223 -5.069119 9 C s 165 -4.986951 7 C s
194 3.984071 8 C s 197 -3.946057 8 C pz
10 -2.917516 1 O s 136 2.758036 6 C s
213 -2.552075 8 C dzz 371 -2.521346 14 O pz
Vector 385 Occ=0.000000D+00 E= 7.259670D+00
MO Center= -5.1D-01, -4.9D-01, -9.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.989572 1 O s 368 4.571807 14 O s
165 -3.838818 7 C s 136 3.200170 6 C s
41 3.109022 2 N py 223 -2.721468 9 C s
197 -2.625540 8 C pz 194 2.391059 8 C s
12 2.152681 1 O py 109 -2.130555 5 C py
Vector 386 Occ=0.000000D+00 E= 7.272979D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.040854 5 C s 72 1.843214 3 O s
41 -1.795995 2 N py 71 1.690430 3 O pz
86 -1.679921 3 O dyz 89 1.680757 4 H s
80 1.602828 3 O dyz 109 1.247149 5 C py
69 1.217749 3 O px 83 -1.187420 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.294953D+00
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.262668 11 N s 227 -3.340779 9 C s
339 3.300497 13 O s 310 3.281928 12 O s
230 -3.157700 9 C pz 228 -2.935936 9 C px
169 2.678486 7 C s 277 -1.904671 11 N s
282 -1.754999 11 N px 200 -1.744518 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517574D+00
MO Center= -6.5D-01, 9.6D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.343990 5 C s 132 4.626680 6 C s
107 4.059447 5 C s 169 -4.060552 7 C s
161 3.363152 7 C s 43 -3.015335 2 N s
165 2.954187 7 C s 248 2.760779 10 C s
103 2.668220 5 C s 136 2.375466 6 C s
Vector 389 Occ=0.000000D+00 E= 8.551592D+00
MO Center= -2.4D-02, 2.1D-01, 8.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.422797 10 C s 223 4.287526 9 C s
111 3.517973 5 C s 219 3.142091 9 C s
161 -2.985374 7 C s 285 -2.978142 11 N s
252 2.521170 10 C s 169 -2.227226 7 C s
132 -2.167459 6 C s 136 -2.087188 6 C s
Vector 390 Occ=0.000000D+00 E= 8.663332D+00
MO Center= -9.1D-02, 6.2D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.653016 5 C s 111 -3.874793 5 C s
190 -3.760888 8 C s 103 3.569434 5 C s
285 3.456447 11 N s 169 3.307869 7 C s
194 -3.131345 8 C s 223 -2.997718 9 C s
219 -2.876173 9 C s 161 -2.490634 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743643D+00
MO Center= -6.0D-02, 8.4D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.744958 8 C s 107 5.526790 5 C s
190 4.294279 8 C s 103 2.951939 5 C s
213 -2.411508 8 C dzz 165 -2.367820 7 C s
202 -2.346560 8 C dxx 207 -2.355110 8 C dzz
205 -2.322718 8 C dyy 211 -2.206996 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808138D+00
MO Center= -2.4D-01, 7.0D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.513486 7 C s 136 5.456322 6 C s
223 5.167923 9 C s 169 5.061277 7 C s
227 -4.912236 9 C s 252 -4.777717 10 C s
132 2.795976 6 C s 219 2.795534 9 C s
161 -2.739910 7 C s 200 -2.674888 8 C py
Vector 393 Occ=0.000000D+00 E= 8.895789D+00
MO Center= -1.9D-01, 5.8D-01, 7.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.481251 10 C s 223 6.899959 9 C s
165 6.579479 7 C s 136 -6.391422 6 C s
194 -6.309103 8 C s 107 6.051535 5 C s
248 -2.495841 10 C s 132 -2.307828 6 C s
161 2.286624 7 C s 219 2.171897 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256587D+01
MO Center= 4.7D-01, -7.6D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.411081 11 N s 281 5.360348 11 N s
39 -4.865497 2 N s 35 -4.153567 2 N s
111 -3.562237 5 C s 289 -2.534279 11 N dxx
292 -2.538566 11 N dyy 294 -2.537608 11 N dzz
169 2.080896 7 C s 298 -2.067384 11 N dyy
Vector 395 Occ=0.000000D+00 E= 1.258504D+01
MO Center= -2.3D-01, -6.7D-01, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.522431 2 N s 111 5.689797 5 C s
35 5.213103 2 N s 277 4.289830 11 N s
281 4.190744 11 N s 169 -3.071326 7 C s
47 -2.541960 2 N dxx 52 -2.539649 2 N dzz
50 -2.525850 2 N dyy 53 -2.186144 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760956D+01
MO Center= 5.2D-01, -8.4D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.088957 2 N s 169 4.920268 7 C s
335 -4.285948 13 O s 306 -4.225879 12 O s
339 -3.986070 13 O s 64 3.956045 3 O s
310 -3.928821 12 O s 72 -3.674305 3 O s
68 3.622765 3 O s 111 -3.436716 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764570D+01
MO Center= -3.6D-01, -3.9D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.330470 5 C s 227 -7.799125 9 C s
43 -6.737833 2 N s 72 4.913799 3 O s
64 -4.788973 3 O s 68 -4.608151 3 O s
142 3.609162 6 C py 169 -3.368306 7 C s
285 -3.384871 11 N s 10 -3.109836 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769845D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.102811 14 O s 364 7.034614 14 O s
111 6.290097 5 C s 227 -4.376680 9 C s
223 -4.325023 9 C s 165 -3.547802 7 C s
194 3.464881 8 C s 381 -3.162240 14 O dzz
43 -3.137677 2 N s 376 -3.151329 14 O dxx
Vector 399 Occ=0.000000D+00 E= 1.776060D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.251262 1 O s 10 -7.080056 1 O s
6 -6.245775 1 O s 72 -5.122158 3 O s
45 4.843066 2 N py 68 4.283886 3 O s
64 3.928675 3 O s 43 -3.561701 2 N s
169 3.088108 7 C s 18 2.811041 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777471D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.900995 12 O s 343 -5.901451 13 O s
310 -5.653368 12 O s 339 5.599063 13 O s
306 -5.312649 12 O s 335 5.240172 13 O s
286 -3.134927 11 N px 318 2.372414 12 O dxx
321 2.364027 12 O dyy 323 2.364191 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469128D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.118994 5 C s 169 -6.991825 7 C s
165 4.549396 7 C s 223 4.402039 9 C s
161 3.663332 7 C s 285 -3.622242 11 N s
107 3.476022 5 C s 132 3.290455 6 C s
43 -2.792084 2 N s 157 -2.721788 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554950D+01
MO Center= 6.2D-02, 8.1D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -7.126294 8 C s 165 6.590095 7 C s
169 -4.054776 7 C s 252 3.694948 10 C s
190 -3.591768 8 C s 136 -3.446823 6 C s
186 3.178880 8 C s 248 2.897308 10 C s
213 2.430818 8 C dzz 244 -2.401620 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564052D+01
MO Center= -3.6D-01, 6.2D-01, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.139443 5 C s 285 -4.079135 11 N s
169 -4.052698 7 C s 136 -3.942151 6 C s
223 3.821311 9 C s 132 -3.648593 6 C s
248 3.617161 10 C s 111 3.405268 5 C s
128 2.644975 6 C s 219 2.522152 9 C s
Vector 404 Occ=0.000000D+00 E= 3.567806D+01
MO Center= -2.5D-01, 1.2D+00, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.104430 9 C s 194 -5.023835 8 C s
227 -5.025628 9 C s 136 4.757262 6 C s
165 -3.435798 7 C s 161 -3.358938 7 C s
132 3.231406 6 C s 111 2.544869 5 C s
128 -2.555878 6 C s 157 2.371226 7 C s
Vector 405 Occ=0.000000D+00 E= 3.596723D+01
MO Center= -6.1D-01, 1.3D-01, -7.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.313983 5 C s 103 5.008368 5 C s
99 -4.262388 5 C s 124 -3.292804 5 C dyy
126 -3.283132 5 C dzz 43 -3.153041 2 N s
252 -3.099814 10 C s 121 -3.051323 5 C dxx
169 2.746431 7 C s 115 -2.667137 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632588D+01
MO Center= 1.9D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.747942 9 C s 252 -5.840244 10 C s
194 -4.377704 8 C s 219 3.982939 9 C s
248 -3.910223 10 C s 215 -3.052222 9 C s
132 -2.930561 6 C s 169 2.869105 7 C s
244 2.710546 10 C s 161 2.440408 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058345D+01
MO Center= 4.0D-01, -7.6D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.869231 11 N s 39 5.686573 2 N s
111 5.023444 5 C s 277 -4.339615 11 N s
273 3.463004 11 N s 35 3.379472 2 N s
31 -2.876130 2 N s 169 -2.623319 7 C s
298 2.096825 11 N dyy 272 -2.036970 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085552D+01
MO Center= -1.5D-01, -6.8D-01, -5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.585584 2 N s 111 6.242398 5 C s
281 5.093003 11 N s 35 4.062572 2 N s
169 -3.797339 7 C s 277 3.651911 11 N s
31 -3.483263 2 N s 273 -2.889362 11 N s
53 -2.316730 2 N dxx 56 -2.259971 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706822D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.825513 9 C s 339 4.947535 13 O s
310 4.795728 12 O s 285 3.699630 11 N s
335 3.593248 13 O s 343 -3.568618 13 O s
306 3.502554 12 O s 314 -3.453144 12 O s
200 3.398777 8 C py 169 -3.234690 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720710D+01
MO Center= 9.6D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.511141 14 O s 223 -5.387355 9 C s
364 4.922848 14 O s 360 -4.271060 14 O s
165 -3.894598 7 C s 194 3.487430 8 C s
252 3.272010 10 C s 285 3.255136 11 N s
197 -3.182014 8 C pz 136 3.096097 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753273D+01
MO Center= -1.3D+00, -1.2D+00, -2.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.285064 5 C s 43 -10.793893 2 N s
227 -8.338826 9 C s 14 7.550076 1 O s
10 -6.854761 1 O s 142 4.502085 6 C py
6 -4.351448 1 O s 169 -4.077649 7 C s
2 3.715336 1 O s 72 3.616637 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754382D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.671013 12 O s 343 -6.487377 13 O s
310 -5.908556 12 O s 339 5.655005 13 O s
306 -3.735582 12 O s 286 -3.562674 11 N px
335 3.550464 13 O s 302 3.183040 12 O s
331 -3.027139 13 O s 288 2.531992 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.770697D+01
MO Center= -1.9D+00, -2.5D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.499281 3 O s 111 7.474771 5 C s
68 -6.837119 3 O s 14 -6.581116 1 O s
169 -6.020441 7 C s 45 -5.357377 2 N py
10 4.749567 1 O s 64 -4.405761 3 O s
60 3.761036 3 O s 44 3.042611 2 N px
center of mass
--------------
x = 0.06390679 y = -0.02537666 z = 0.07067184
moments of inertia (a.u.)
------------------
3167.062530644875 211.489301501794 -1472.244421439982
211.489301501794 3524.287369847230 -179.837942002313
-1472.244421439982 -179.837942002313 2313.781729603314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.907393 -1.654828 -1.654828 1.402263
1 0 1 0 0.293678 -0.052579 -0.052579 0.398837
1 0 0 1 -2.382573 -2.228056 -2.228056 2.073539
2 2 0 0 -55.689441 -371.181930 -371.181930 686.674419
2 1 1 0 -1.413518 57.144026 57.144026 -115.701569
2 1 0 1 0.436488 -377.616513 -377.616513 755.669513
2 0 2 0 -55.502765 -286.725160 -286.725160 517.947555
2 0 1 1 -1.122987 -46.875743 -46.875743 92.628499
2 0 0 2 -56.662092 -589.239481 -589.239481 1121.816870
Line search:
step= 1.00 grad=-7.6D-04 hess= 3.6D-04 energy= -715.945160 mode=accept
new step= 1.00 predicted energy= -715.945160
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 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 -1.19898108 -1.68096528 -2.53605883
2 N 7.0000 -1.37217772 -0.53319076 -2.12118201
3 O 8.0000 -2.26960313 0.28056259 -2.84609947
4 H 1.0000 -2.54157294 -0.34288594 -3.55243832
5 C 6.0000 -0.81090930 0.06451101 -1.04711583
6 C 6.0000 -1.11473945 1.42263954 -0.69741510
7 C 6.0000 -0.53139697 1.98573826 0.39436449
8 C 6.0000 0.41288083 1.26093959 1.25234798
9 C 6.0000 0.67355888 -0.12914545 0.82138247
10 C 6.0000 0.10162016 -0.71002127 -0.26259786
11 N 7.0000 1.61925720 -0.90248585 1.64795229
12 O 8.0000 2.81161792 -0.79286035 1.36595401
13 O 8.0000 1.13709334 -1.56846134 2.56343328
14 O 8.0000 0.94601787 1.75810011 2.24948688
15 H 1.0000 -1.81098075 1.98902573 -1.31121286
16 H 1.0000 -0.74702606 3.01454185 0.68005720
17 H 1.0000 0.31682503 -1.73886584 -0.54605204
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 770.6417832538
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4022633941 0.3988368939 2.0735391656
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37564E-07
Largest S eigenvalue : 8.28758E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.38D-07 2.06D-06 2.53D-06 8.29D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 2733.7
Time prior to 1st pass: 2733.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9451598934 -1.49D+03 3.03D-06 2.49D-07 2769.3
d= 0,ls=0.0,diis 2 -715.9451593711 5.22D-07 2.52D-06 5.55D-06 2804.4
Total DFT energy = -715.945159371052
One electron energy = -2506.591269418573
Coulomb energy = 1109.838369458867
Exchange-Corr. energy = -89.834042665191
Nuclear repulsion energy = 770.641783253845
Numeric. integr. density = 93.999983203355
Total iterative time = 70.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887413D+01
MO Center= -2.3D+00, 2.8D-01, -2.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461759 3 O s
111 -0.081097 5 C s 72 -0.061137 3 O s
169 0.050717 7 C s 68 0.047996 3 O s
43 0.043017 2 N s 227 0.025474 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883312D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461810 1 O s
14 -0.065904 1 O s 43 0.059131 2 N s
10 0.051907 1 O s 111 -0.049385 5 C s
227 0.038862 9 C s 45 -0.028730 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880661D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553239 12 O s 302 0.461891 12 O s
314 -0.049156 12 O s 310 0.047833 12 O s
227 0.039231 9 C s 111 -0.026355 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880653D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553239 13 O s 331 0.461893 13 O s
343 -0.048871 13 O s 339 0.047763 13 O s
227 0.039249 9 C s 111 -0.028249 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875671D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461891 14 O s
368 0.054396 14 O s 223 -0.035860 9 C s
165 -0.028009 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423747D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559855 2 N s 31 0.455847 2 N s
39 0.064381 2 N s 111 0.062566 5 C s
169 -0.036161 7 C s 35 0.025677 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422737D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455911 11 N s
281 0.053371 11 N s 277 0.028121 11 N s
Vector 8 Occ=2.000000D+00 E=-9.995736D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565548 8 C s 186 0.450549 8 C s
194 0.064263 8 C s 190 0.036241 8 C s
111 0.027826 5 C s 169 -0.025008 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995515D+00
MO Center= -8.1D-01, 6.6D-02, -1.0D+00, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565583 5 C s 99 0.450147 5 C s
107 0.076222 5 C s 103 0.032047 5 C s
126 -0.027668 5 C dzz 43 -0.027525 2 N s
124 -0.026454 5 C dyy 121 -0.025430 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.977795D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450440 9 C s
223 0.078649 9 C s 111 0.049426 5 C s
219 0.034418 9 C s 285 -0.028177 11 N s
237 -0.025913 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955706D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565761 10 C s 244 0.450441 10 C s
111 0.075657 5 C s 169 -0.072266 7 C s
248 0.046670 10 C s 165 0.031719 7 C s
252 0.030881 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949584D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565710 6 C s 128 0.450563 6 C s
132 0.045950 6 C s 227 -0.043766 9 C s
111 0.042874 5 C s 136 0.035453 6 C s
223 0.026074 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933189D+00
MO Center= -5.3D-01, 2.0D+00, 3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565678 7 C s 157 0.450684 7 C s
165 0.053794 7 C s 111 0.039699 5 C s
161 0.039474 7 C s 169 -0.033025 7 C s
252 0.027531 10 C s
Vector 14 Occ=2.000000D+00 E=-1.160686D+00
MO Center= -1.5D+00, -7.3D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374036 2 N s 6 0.298136 1 O s
64 0.242946 3 O s 10 0.180545 1 O s
68 0.134063 3 O s 31 -0.129046 2 N s
39 0.117806 2 N s 2 -0.102342 1 O s
8 0.094098 1 O py 111 0.092069 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151485D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396381 11 N s 306 0.264398 12 O s
335 0.263788 13 O s 281 0.150604 11 N s
310 0.148444 12 O s 339 0.148244 13 O s
273 -0.139435 11 N s 285 0.123100 11 N s
272 -0.093702 11 N s 302 -0.090033 12 O s
Vector 16 Occ=2.000000D+00 E=-1.015947D+00
MO Center= -1.8D+00, -4.1D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.440963 3 O s 6 -0.294663 1 O s
68 0.293198 3 O s 10 -0.215695 1 O s
60 -0.146434 3 O s 37 0.138689 2 N py
2 0.100536 1 O s 59 -0.095892 3 O s
33 0.094404 2 N py 88 0.074562 4 H s
Vector 17 Occ=2.000000D+00 E=-9.906558D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359235 12 O s 335 -0.360003 13 O s
310 0.224820 12 O s 339 -0.225811 13 O s
278 0.162445 11 N px 302 -0.120077 12 O s
331 0.120368 13 O s 280 -0.116322 11 N pz
274 0.114197 11 N px 307 -0.090619 12 O px
Vector 18 Occ=2.000000D+00 E=-9.662636D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463670 14 O s 368 0.331399 14 O s
190 0.221317 8 C s 360 -0.158729 14 O s
194 0.131188 8 C s 359 -0.104207 14 O s
186 -0.098855 8 C s 367 -0.092330 14 O pz
252 0.081799 10 C s 219 0.078075 9 C s
Vector 19 Occ=2.000000D+00 E=-8.655086D-01
MO Center= -8.9D-01, -6.6D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324427 5 C s 35 0.186742 2 N s
6 -0.171725 1 O s 248 0.167534 10 C s
132 0.154873 6 C s 10 -0.134198 1 O s
99 -0.117983 5 C s 38 0.114943 2 N pz
64 -0.113228 3 O s 219 0.106835 9 C s
Vector 20 Occ=2.000000D+00 E=-8.003845D-01
MO Center= 3.6D-02, -1.2D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.300394 9 C s 35 -0.184495 2 N s
248 0.185295 10 C s 285 -0.133244 11 N s
6 0.122082 1 O s 39 -0.115066 2 N s
223 0.112845 9 C s 364 -0.112820 14 O s
215 -0.108786 9 C s 161 0.103254 7 C s
Vector 21 Occ=2.000000D+00 E=-7.544997D-01
MO Center= -2.9D-01, 8.6D-01, 8.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.288727 7 C s 132 0.284944 6 C s
219 -0.164053 9 C s 285 0.131144 11 N s
165 0.112082 7 C s 157 -0.105359 7 C s
128 -0.104678 6 C s 35 -0.103003 2 N s
111 -0.099840 5 C s 248 -0.099399 10 C s
Vector 22 Occ=2.000000D+00 E=-6.933160D-01
MO Center= -2.1D-02, -2.6D-01, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.291057 10 C s 111 -0.223520 5 C s
35 -0.165256 2 N s 277 -0.163812 11 N s
285 0.148630 11 N s 103 0.139810 5 C s
252 0.116564 10 C s 306 0.116474 12 O s
335 0.114905 13 O s 161 -0.104140 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423829D-01
MO Center= -2.0D-01, 6.5D-01, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.245284 8 C s 132 0.242115 6 C s
277 0.158934 11 N s 35 -0.146838 2 N s
364 0.132044 14 O s 161 -0.127629 7 C s
103 0.119801 5 C s 368 0.112580 14 O s
136 0.111601 6 C s 10 0.106908 1 O s
Vector 24 Occ=2.000000D+00 E=-6.046439D-01
MO Center= -1.1D+00, -3.0D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.301302 5 C s 169 -0.200084 7 C s
38 -0.172408 2 N pz 67 0.165815 3 O pz
36 -0.154126 2 N px 65 0.141762 3 O px
248 0.118394 10 C s 34 -0.115171 2 N pz
63 0.112128 3 O pz 71 0.110265 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.882925D-01
MO Center= 5.1D-03, 5.4D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.225103 7 C s 169 -0.196684 7 C s
248 0.169587 10 C s 111 0.161413 5 C s
190 -0.156539 8 C s 221 -0.137101 9 C py
103 -0.129326 5 C s 192 0.125439 8 C py
219 -0.112686 9 C s 134 0.098053 6 C py
Vector 26 Occ=2.000000D+00 E=-5.364693D-01
MO Center= 2.6D-01, -6.4D-01, -1.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.256528 5 C s 227 -0.235617 9 C s
277 0.214531 11 N s 306 -0.185812 12 O s
335 -0.185194 13 O s 310 -0.180306 12 O s
339 -0.178936 13 O s 10 -0.152179 1 O s
6 -0.137538 1 O s 285 0.130792 11 N s
Vector 27 Occ=2.000000D+00 E=-5.335403D-01
MO Center= -6.0D-01, -7.5D-01, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.287847 1 O s 6 0.255620 1 O s
8 -0.188664 1 O py 111 -0.164805 5 C s
35 -0.156657 2 N s 37 0.146500 2 N py
4 -0.133142 1 O py 277 0.128432 11 N s
335 -0.118435 13 O s 306 -0.117484 12 O s
Vector 28 Occ=2.000000D+00 E=-5.127137D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252097 2 N px 38 -0.190131 2 N pz
40 0.164819 2 N px 32 0.163872 2 N px
7 0.139542 1 O px 42 -0.124566 2 N pz
34 -0.123563 2 N pz 65 0.113174 3 O px
9 -0.105508 1 O pz 37 0.105581 2 N py
Vector 29 Occ=2.000000D+00 E=-5.040803D-01
MO Center= 7.2D-01, -4.8D-01, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.215284 11 N py 280 0.155459 11 N pz
275 0.141354 11 N py 283 0.128254 11 N py
308 0.109127 12 O py 276 0.101640 11 N pz
337 0.101790 13 O py 284 0.098707 11 N pz
200 -0.097889 8 C py 227 -0.097932 9 C s
Vector 30 Occ=2.000000D+00 E=-4.950641D-01
MO Center= 2.5D-01, -1.9D-02, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316411 7 C s 227 -0.244273 9 C s
285 0.205987 11 N s 230 -0.194257 9 C pz
200 -0.160065 8 C py 103 -0.146929 5 C s
228 -0.144593 9 C px 111 -0.140232 5 C s
278 0.127380 11 N px 339 -0.115109 13 O s
Vector 31 Occ=2.000000D+00 E=-4.776078D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252662 12 O s 339 -0.251271 13 O s
307 0.225602 12 O px 306 0.218012 12 O s
335 -0.216930 13 O s 278 -0.193860 11 N px
338 -0.174169 13 O pz 303 0.157494 12 O px
311 0.143778 12 O px 280 0.142242 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.561610D-01
MO Center= -1.7D-01, 1.9D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.198270 8 C s 368 -0.157455 14 O s
364 -0.154519 14 O s 250 -0.136863 10 C py
409 0.128736 17 H s 219 -0.121877 9 C s
251 -0.117156 10 C pz 246 -0.099801 10 C py
367 -0.099622 14 O pz 408 0.099786 17 H s
Vector 33 Occ=2.000000D+00 E=-4.516844D-01
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.228483 7 C s 68 0.172348 3 O s
66 0.150600 3 O py 64 0.145974 3 O s
111 -0.143839 5 C s 135 0.127213 6 C pz
89 -0.121779 4 H s 227 -0.118675 9 C s
67 0.116137 3 O pz 70 0.111567 3 O py
Vector 34 Occ=2.000000D+00 E=-4.500330D-01
MO Center= -7.2D-01, -1.5D-02, -9.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203208 3 O py 68 0.194473 3 O s
111 -0.162364 5 C s 70 0.150921 3 O py
62 0.141668 3 O py 64 0.134502 3 O s
8 0.120608 1 O py 37 -0.120748 2 N py
10 -0.106598 1 O s 89 -0.105774 4 H s
Vector 35 Occ=2.000000D+00 E=-4.283740D-01
MO Center= -3.4D-01, 9.2D-01, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.195076 7 C py 250 0.153700 10 C py
399 0.153105 16 H s 159 0.137184 7 C py
409 -0.122834 17 H s 398 0.110524 16 H s
246 0.105414 10 C py 135 -0.103664 6 C pz
389 0.103626 15 H s 111 0.101024 5 C s
Vector 36 Occ=2.000000D+00 E=-4.007347D-01
MO Center= 2.4D-01, 8.7D-01, 8.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.168681 8 C px 365 0.140111 14 O px
193 -0.128231 8 C pz 369 0.113994 14 O px
220 0.112127 9 C px 187 0.107952 8 C px
367 -0.100955 14 O pz 162 0.096601 7 C px
361 0.095230 14 O px 195 0.094240 8 C px
Vector 37 Occ=2.000000D+00 E=-3.839051D-01
MO Center= 3.8D-01, 1.5D+00, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.231897 14 O pz 368 0.225701 14 O s
193 -0.185805 8 C pz 364 0.181555 14 O s
363 0.165297 14 O pz 371 0.154501 14 O pz
366 0.144378 14 O py 189 -0.125955 8 C pz
191 -0.115606 8 C px 365 0.109600 14 O px
Vector 38 Occ=2.000000D+00 E=-3.734054D-01
MO Center= -3.3D-01, 1.2D+00, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.248664 7 C s 227 -0.170201 9 C s
163 0.157484 7 C py 134 -0.153405 6 C py
399 0.149711 16 H s 105 0.145236 5 C py
192 -0.133990 8 C py 200 -0.130967 8 C py
398 0.121537 16 H s 250 -0.111784 10 C py
Vector 39 Occ=2.000000D+00 E=-3.477876D-01
MO Center= -1.5D+00, 1.9D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.272164 3 O px 69 0.243163 3 O px
67 -0.207485 3 O pz 61 0.185891 3 O px
71 -0.185338 3 O pz 63 -0.141724 3 O pz
66 0.116266 3 O py 70 0.103831 3 O py
7 -0.100873 1 O px 365 0.095101 14 O px
Vector 40 Occ=2.000000D+00 E=-3.393152D-01
MO Center= -5.5D-01, 1.3D-01, -6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174232 1 O px 11 0.150520 1 O px
365 0.145495 14 O px 9 -0.133809 1 O pz
104 -0.123754 5 C px 369 0.120966 14 O px
3 0.119262 1 O px 13 -0.115609 1 O pz
65 -0.109458 3 O px 367 -0.107804 14 O pz
Vector 41 Occ=2.000000D+00 E=-3.113869D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.295956 1 O pz 13 0.265561 1 O pz
7 0.258173 1 O px 11 0.238110 1 O px
5 0.204199 1 O pz 3 0.179419 1 O px
66 -0.175118 3 O py 70 -0.155333 3 O py
43 -0.143851 2 N s 169 -0.138991 7 C s
Vector 42 Occ=2.000000D+00 E=-3.034513D-01
MO Center= 4.3D-01, 4.9D-02, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.170560 12 O pz 336 -0.160187 13 O px
313 0.145304 12 O pz 220 -0.143999 9 C px
133 0.136603 6 C px 340 -0.133936 13 O px
305 0.118510 12 O pz 162 0.114931 7 C px
332 -0.112188 13 O px 224 -0.110827 9 C px
Vector 43 Occ=2.000000D+00 E=-2.971167D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275716 12 O py 337 -0.244919 13 O py
312 0.237470 12 O py 341 -0.213585 13 O py
338 -0.192786 13 O pz 304 0.188700 12 O py
333 -0.166755 13 O py 342 -0.163413 13 O pz
309 0.149872 12 O pz 334 -0.132455 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.775804D-01
MO Center= 1.8D+00, -9.8D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.209265 13 O px 340 -0.198217 13 O px
111 0.191118 5 C s 309 -0.183749 12 O pz
227 -0.179969 9 C s 313 -0.171424 12 O pz
308 0.158293 12 O py 307 -0.155361 12 O px
312 0.145695 12 O py 332 -0.144734 13 O px
Vector 45 Occ=2.000000D+00 E=-2.620163D-01
MO Center= 8.0D-01, -2.1D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.236167 13 O px 340 0.207143 13 O px
309 -0.191252 12 O pz 313 -0.169582 12 O pz
332 0.162861 13 O px 308 0.146090 12 O py
305 -0.131756 12 O pz 312 0.130230 12 O py
162 0.121861 7 C px 249 -0.105117 10 C px
Vector 46 Occ=2.000000D+00 E=-2.376124D-01
MO Center= 1.2D-02, -1.2D-01, -5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.152340 1 O px 11 0.147514 1 O px
336 -0.140916 13 O px 365 -0.132338 14 O px
340 -0.125627 13 O px 309 0.124021 12 O pz
220 0.120569 9 C px 104 -0.119689 5 C px
369 -0.116305 14 O px 9 -0.114677 1 O pz
Vector 47 Occ=2.000000D+00 E=-2.333133D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.333897 14 O py 169 0.328543 7 C s
370 -0.306223 14 O py 227 -0.285102 9 C s
362 -0.231976 14 O py 365 0.196404 14 O px
200 -0.192664 8 C py 369 0.182371 14 O px
285 0.179358 11 N s 196 0.149692 8 C py
Vector 48 Occ=0.000000D+00 E=-1.654786D-01
MO Center= -5.6D-01, 4.8D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222581 2 N px 36 0.215549 2 N px
11 -0.167789 1 O px 42 -0.168490 2 N pz
38 -0.164039 2 N pz 7 -0.158027 1 O px
32 0.142084 2 N px 365 -0.140764 14 O px
369 -0.133811 14 O px 13 0.127771 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.264547D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305896 11 N py 279 0.284939 11 N py
227 0.248020 9 C s 284 0.241073 11 N pz
280 0.224201 11 N pz 312 -0.224152 12 O py
341 -0.222122 13 O py 308 -0.207904 12 O py
337 -0.208141 13 O py 275 0.188219 11 N py
Vector 50 Occ=0.000000D+00 E=-8.638740D-02
MO Center= -1.8D-01, 6.2D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.238754 9 C px 166 -0.234047 7 C px
253 -0.222723 10 C px 137 0.221052 6 C px
257 -0.209542 10 C px 170 -0.207141 7 C px
141 0.194502 6 C px 220 0.188124 9 C px
228 0.180271 9 C px 168 0.176448 7 C pz
Vector 51 Occ=0.000000D+00 E=-5.461786D-02
MO Center= -2.3D+00, -7.1D-02, -3.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.181182 5 C s 227 -0.865024 9 C s
391 -0.814522 15 H s 169 -0.778282 7 C s
91 -0.686768 4 H s 142 0.684076 6 C py
411 -0.542944 17 H s 172 0.520948 7 C pz
258 -0.474528 10 C py 140 0.466847 6 C s
Vector 52 Occ=0.000000D+00 E=-5.041854D-02
MO Center= -2.6D-01, 6.0D-01, -5.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.436606 5 C px 114 -0.345371 5 C pz
108 0.308267 5 C px 257 -0.309719 10 C px
195 0.277127 8 C px 141 -0.236648 6 C px
110 -0.229659 5 C pz 197 -0.208207 8 C pz
104 0.205271 5 C px 191 0.203707 8 C px
Vector 53 Occ=0.000000D+00 E=-2.379362D-02
MO Center= -2.1D+00, -3.2D-01, -3.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.523234 5 C s 43 -1.443564 2 N s
227 -1.347744 9 C s 169 -1.233059 7 C s
391 -1.168080 15 H s 142 1.122544 6 C py
91 0.936994 4 H s 90 0.836470 4 H s
140 0.779741 6 C s 172 0.747729 7 C pz
Vector 54 Occ=0.000000D+00 E=-1.385119D-02
MO Center= -1.3D+00, 1.9D+00, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.771183 5 C s 43 2.335695 2 N s
401 -2.162602 16 H s 285 1.888205 11 N s
171 1.808733 7 C py 391 -1.681404 15 H s
114 1.617988 5 C pz 113 1.486988 5 C py
229 1.449018 9 C py 227 -1.399967 9 C s
Vector 55 Occ=0.000000D+00 E=-4.744791D-03
MO Center= -2.6D-01, -8.0D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.973020 7 C s 411 3.622569 17 H s
258 3.324413 10 C py 229 -2.284903 9 C py
43 -1.824814 2 N s 391 -1.822519 15 H s
227 -1.662442 9 C s 111 -1.339202 5 C s
114 -1.269450 5 C pz 257 -1.208414 10 C px
Vector 56 Occ=0.000000D+00 E= 9.424370D-03
MO Center= -2.5D-01, -2.5D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.118320 9 C s 285 -3.909345 11 N s
111 -3.267883 5 C s 43 -3.238753 2 N s
142 -2.204497 6 C py 114 -1.922950 5 C pz
411 -1.849170 17 H s 256 1.839026 10 C s
200 1.767626 8 C py 172 -1.640570 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.270358D-02
MO Center= -9.0D-01, 2.6D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.511714 16 H s 391 -4.195592 15 H s
171 -4.043797 7 C py 169 2.695101 7 C s
229 -2.460840 9 C py 111 -2.172671 5 C s
142 2.131110 6 C py 43 1.974694 2 N s
141 -1.949713 6 C px 170 1.686442 7 C px
Vector 58 Occ=0.000000D+00 E= 3.034160D-02
MO Center= -8.3D-01, 4.6D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.874096 9 C px 257 -0.764031 10 C px
141 -0.630560 6 C px 230 -0.582610 9 C pz
314 0.572152 12 O s 343 -0.572794 13 O s
199 -0.561983 8 C px 286 -0.530214 11 N px
259 0.503042 10 C pz 143 0.479315 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.608603D-02
MO Center= -1.7D-01, -8.4D-02, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.554430 9 C s 111 -4.121057 5 C s
391 3.640666 15 H s 230 3.287225 9 C pz
228 2.755298 9 C px 285 -2.764730 11 N s
200 2.613592 8 C py 142 -2.331223 6 C py
114 2.288209 5 C pz 401 -2.203867 16 H s
Vector 60 Occ=0.000000D+00 E= 5.162000D-02
MO Center= -1.8D-01, 1.2D+00, 3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.935385 7 C px 172 -0.773071 7 C pz
257 -0.709709 10 C px 141 -0.470495 6 C px
259 0.467184 10 C pz 171 0.375124 7 C py
112 0.363124 5 C px 228 0.352777 9 C px
143 0.343030 6 C pz 195 -0.332781 8 C px
Vector 61 Occ=0.000000D+00 E= 5.734667D-02
MO Center= -5.7D-01, -3.2D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.706498 5 C s 169 -8.898386 7 C s
227 -4.956562 9 C s 142 4.630219 6 C py
43 -4.093820 2 N s 411 -3.658899 17 H s
143 3.130461 6 C pz 258 -3.018210 10 C py
172 2.560647 7 C pz 257 2.387448 10 C px
Vector 62 Occ=0.000000D+00 E= 6.709112D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.228252 13 O s 314 -0.983008 12 O s
141 -0.944706 6 C px 257 0.797585 10 C px
143 0.733873 6 C pz 286 0.694787 11 N px
201 -0.533350 8 C pz 259 -0.525234 10 C pz
288 -0.499926 11 N pz 199 0.453216 8 C px
Vector 63 Occ=0.000000D+00 E= 7.025212D-02
MO Center= 3.0D-01, 2.6D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.491125 7 C s 111 5.074308 5 C s
285 -4.190098 11 N s 142 3.458637 6 C py
14 2.134142 1 O s 45 2.097549 2 N py
201 -1.938711 8 C pz 314 1.853674 12 O s
401 1.841910 16 H s 227 -1.731502 9 C s
Vector 64 Occ=0.000000D+00 E= 7.483072D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.782290 5 C s 43 8.406193 2 N s
142 5.376908 6 C py 227 -5.102053 9 C s
114 5.034432 5 C pz 169 -5.023712 7 C s
172 4.569163 7 C pz 72 -3.950804 3 O s
391 -3.602427 15 H s 401 -3.371989 16 H s
Vector 65 Occ=0.000000D+00 E= 7.912632D-02
MO Center= -6.1D-01, 4.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.265281 5 C px 114 -1.705070 5 C pz
141 -1.058496 6 C px 257 -0.993934 10 C px
113 0.890875 5 C py 143 0.832511 6 C pz
199 -0.801042 8 C px 142 -0.661310 6 C py
44 -0.634647 2 N px 201 0.622760 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.103938D-02
MO Center= -1.2D-01, 3.9D-02, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.438069 5 C s 142 6.053418 6 C py
169 -5.995803 7 C s 227 -5.116323 9 C s
228 3.386100 9 C px 172 3.368844 7 C pz
230 3.210019 9 C pz 391 -2.680650 15 H s
200 -2.647286 8 C py 43 -2.608330 2 N s
Vector 67 Occ=0.000000D+00 E= 8.526367D-02
MO Center= -1.2D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.826630 5 C s 169 -6.970804 7 C s
171 4.724154 7 C py 229 4.430189 9 C py
401 -4.416564 16 H s 258 -4.160683 10 C py
72 3.984914 3 O s 113 3.998833 5 C py
257 2.621258 10 C px 411 -2.575537 17 H s
Vector 68 Occ=0.000000D+00 E= 8.750546D-02
MO Center= -6.2D-01, 9.4D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.598966 5 C s 169 -6.106407 7 C s
171 3.206516 7 C py 43 -3.169193 2 N s
113 2.898249 5 C py 172 2.896987 7 C pz
257 2.844611 10 C px 259 2.520385 10 C pz
391 -2.440931 15 H s 258 -2.260855 10 C py
Vector 69 Occ=0.000000D+00 E= 1.013019D-01
MO Center= 6.9D-02, -1.2D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 25.071503 5 C s 169 -17.800151 7 C s
258 -9.560959 10 C py 411 -9.159786 17 H s
143 6.045974 6 C pz 257 5.508774 10 C px
227 -5.110221 9 C s 229 4.577869 9 C py
142 4.551629 6 C py 198 3.041513 8 C s
Vector 70 Occ=0.000000D+00 E= 1.020429D-01
MO Center= -2.2D-01, 3.3D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.662457 9 C s 111 18.803587 5 C s
285 11.099112 11 N s 230 -9.454036 9 C pz
200 -8.031844 8 C py 228 -7.913085 9 C px
142 7.117536 6 C py 259 6.926185 10 C pz
199 6.195998 8 C px 257 5.490545 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079609D-01
MO Center= 6.0D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.057735 5 C px 257 -2.346684 10 C px
114 -2.204263 5 C pz 259 2.180020 10 C pz
343 -1.972860 13 O s 314 1.869316 12 O s
111 1.838374 5 C s 286 -1.819968 11 N px
258 -1.569684 10 C py 143 1.508270 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.118890D-01
MO Center= -4.0D-01, 3.3D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.930768 2 N s 169 -5.512070 7 C s
227 5.271901 9 C s 258 -4.982438 10 C py
411 -4.572909 17 H s 14 -4.231302 1 O s
401 3.593647 16 H s 230 3.281128 9 C pz
142 -3.147589 6 C py 199 -3.025786 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140495D-01
MO Center= 5.0D-01, 5.9D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.775216 12 O s 343 -3.780520 13 O s
286 -2.612163 11 N px 288 1.915139 11 N pz
141 -1.799617 6 C px 170 1.724967 7 C px
143 1.285196 6 C pz 287 -1.269128 11 N py
172 -1.250579 7 C pz 315 -1.142992 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221337D-01
MO Center= -2.8D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.735640 5 C s 171 -9.784649 7 C py
169 -9.589775 7 C s 142 8.732368 6 C py
401 7.898087 16 H s 285 -6.593769 11 N s
43 -5.565515 2 N s 229 -5.479650 9 C py
228 4.674286 9 C px 258 4.626790 10 C py
Vector 75 Occ=0.000000D+00 E= 1.235557D-01
MO Center= 1.5D-02, 4.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -4.838904 13 O s 228 4.734029 9 C px
314 4.620924 12 O s 286 -4.499965 11 N px
230 -3.772841 9 C pz 288 3.326145 11 N pz
199 -2.393621 8 C px 229 2.285812 9 C py
287 -2.160178 11 N py 201 2.050704 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.306479D-01
MO Center= -9.1D-01, 1.5D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.629880 7 C s 111 -16.786148 5 C s
391 -9.759217 15 H s 171 -8.539374 7 C py
227 -8.216447 9 C s 200 -8.058934 8 C py
143 -7.835202 6 C pz 401 7.754362 16 H s
141 -6.882445 6 C px 229 -6.775453 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439845D-01
MO Center= -1.6D-01, 7.4D-01, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.136205 7 C s 227 -19.572657 9 C s
200 -15.112432 8 C py 43 -13.014365 2 N s
114 -9.300539 5 C pz 199 7.871056 8 C px
229 -7.695648 9 C py 170 6.501007 7 C px
230 -5.872645 9 C pz 171 -5.574285 7 C py
Vector 78 Occ=0.000000D+00 E= 1.481994D-01
MO Center= 9.3D-02, 2.9D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.493741 7 C s 227 -18.901069 9 C s
111 -14.777756 5 C s 200 -11.098552 8 C py
199 10.167745 8 C px 229 -9.786056 9 C py
230 -9.687589 9 C pz 201 7.499269 8 C pz
171 -5.120133 7 C py 258 5.036280 10 C py
Vector 79 Occ=0.000000D+00 E= 1.512095D-01
MO Center= 1.4D-01, 7.4D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.536503 8 C px 228 -5.136055 9 C px
170 -4.597635 7 C px 112 -4.558282 5 C px
257 4.576574 10 C px 141 4.534245 6 C px
172 3.705818 7 C pz 201 -3.574858 8 C pz
259 -3.364666 10 C pz 143 -3.319970 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.519053D-01
MO Center= -1.4D-01, -3.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 23.878638 5 C s 43 -16.841939 2 N s
169 -16.143024 7 C s 143 8.189846 6 C pz
142 5.933507 6 C py 14 5.331344 1 O s
285 -5.225620 11 N s 114 -5.194625 5 C pz
259 4.547825 10 C pz 230 3.697147 9 C pz
Vector 81 Occ=0.000000D+00 E= 1.611782D-01
MO Center= -2.3D-01, 2.6D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.982952 9 C s 111 -27.653592 5 C s
200 21.555600 8 C py 172 -15.386740 7 C pz
199 -11.835375 8 C px 230 10.771901 9 C pz
170 -10.443111 7 C px 169 -10.151527 7 C s
285 -8.276441 11 N s 142 -7.869104 6 C py
Vector 82 Occ=0.000000D+00 E= 1.661882D-01
MO Center= 3.6D-02, 3.9D-02, 5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.118822 5 C s 169 -18.039289 7 C s
285 -11.909833 11 N s 230 8.701609 9 C pz
227 6.793300 9 C s 113 6.395142 5 C py
228 5.793664 9 C px 171 5.748433 7 C py
200 5.459037 8 C py 45 -5.221691 2 N py
Vector 83 Occ=0.000000D+00 E= 1.727322D-01
MO Center= -4.0D-01, -1.5D-01, -9.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.692857 5 C s 227 -4.662359 9 C s
314 -4.476297 12 O s 343 4.023725 13 O s
286 3.804735 11 N px 288 -3.130600 11 N pz
228 -3.099101 9 C px 112 3.034819 5 C px
230 2.938435 9 C pz 172 2.775440 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762523D-01
MO Center= 2.5D-01, 5.4D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 30.946116 9 C s 169 -26.530223 7 C s
200 16.203367 8 C py 229 15.313085 9 C py
172 -12.751142 7 C pz 170 -12.500268 7 C px
142 -8.845317 6 C py 111 -7.593915 5 C s
43 7.537031 2 N s 140 -7.408684 6 C s
Vector 85 Occ=0.000000D+00 E= 1.771779D-01
MO Center= -6.4D-01, -1.2D-01, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.519275 5 C s 169 -39.360881 7 C s
227 -25.199021 9 C s 142 20.832056 6 C py
172 13.615131 7 C pz 114 12.114944 5 C pz
143 10.718680 6 C pz 170 9.346156 7 C px
230 8.287407 9 C pz 113 7.969259 5 C py
Vector 86 Occ=0.000000D+00 E= 1.862634D-01
MO Center= -2.5D-01, 1.6D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.831983 7 C s 227 -20.355680 9 C s
200 -11.495422 8 C py 230 -10.619240 9 C pz
199 8.479558 8 C px 142 6.915345 6 C py
229 -6.594045 9 C py 170 6.368186 7 C px
172 5.605132 7 C pz 228 -5.362015 9 C px
Vector 87 Occ=0.000000D+00 E= 1.981759D-01
MO Center= -5.5D-01, -6.5D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 4.274009 9 C pz 112 4.168865 5 C px
229 -4.173913 9 C py 285 -4.183365 11 N s
343 3.312868 13 O s 227 -3.198729 9 C s
288 -2.737904 11 N pz 170 2.471711 7 C px
286 2.338671 11 N px 143 2.283211 6 C pz
Vector 88 Occ=0.000000D+00 E= 1.989152D-01
MO Center= 2.7D-01, 5.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.507746 9 C s 285 17.070966 11 N s
169 -13.399213 7 C s 229 13.384225 9 C py
200 11.334601 8 C py 172 -10.525358 7 C pz
228 -10.354100 9 C px 170 -9.438308 7 C px
111 -8.314094 5 C s 43 -8.173629 2 N s
Vector 89 Occ=0.000000D+00 E= 2.061577D-01
MO Center= -3.6D-01, 5.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.310259 9 C s 169 -17.746647 7 C s
200 13.676400 8 C py 172 -13.271473 7 C pz
229 10.898956 9 C py 170 -10.002778 7 C px
43 -9.937303 2 N s 111 -7.912912 5 C s
142 -7.826339 6 C py 140 -7.566566 6 C s
Vector 90 Occ=0.000000D+00 E= 2.207066D-01
MO Center= -3.4D-01, 3.1D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 34.556011 5 C s 169 -24.168119 7 C s
43 -14.097790 2 N s 142 11.100079 6 C py
285 -6.967571 11 N s 258 -6.811298 10 C py
391 -5.887917 15 H s 230 5.542186 9 C pz
201 -5.236838 8 C pz 411 -5.093235 17 H s
Vector 91 Occ=0.000000D+00 E= 2.284483D-01
MO Center= 2.5D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.382459 5 C s 227 -14.986141 9 C s
43 -11.348489 2 N s 200 -7.918364 8 C py
172 7.504554 7 C pz 285 -7.199744 11 N s
140 6.607006 6 C s 142 6.524115 6 C py
170 6.418145 7 C px 229 -6.179613 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356934D-01
MO Center= 9.4D-02, -2.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.101986 9 C s 111 18.524561 5 C s
285 9.808696 11 N s 43 -8.547560 2 N s
230 -8.374401 9 C pz 259 7.421043 10 C pz
228 -6.158693 9 C px 142 6.089091 6 C py
200 -5.678183 8 C py 170 5.281772 7 C px
Vector 93 Occ=0.000000D+00 E= 2.395516D-01
MO Center= 1.7D-01, -3.2D-01, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.895181 5 C s 169 -5.406479 7 C s
44 -3.261521 2 N px 200 2.570018 8 C py
230 2.349059 9 C pz 201 -2.276009 8 C pz
142 2.252128 6 C py 286 -1.758251 11 N px
172 1.592710 7 C pz 15 1.438262 1 O px
Vector 94 Occ=0.000000D+00 E= 2.478777D-01
MO Center= -8.2D-01, 5.8D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.643279 5 C s 169 -47.435535 7 C s
142 23.267322 6 C py 227 -15.352174 9 C s
230 14.160022 9 C pz 143 13.340853 6 C pz
228 11.566453 9 C px 172 10.357509 7 C pz
114 8.662425 5 C pz 170 8.330626 7 C px
Vector 95 Occ=0.000000D+00 E= 2.518571D-01
MO Center= 5.0D-01, -5.3D-01, 8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 28.926912 5 C s 169 -15.046521 7 C s
227 -11.335651 9 C s 142 8.178348 6 C py
143 6.443877 6 C pz 170 5.569318 7 C px
172 4.377176 7 C pz 44 -3.991697 2 N px
257 3.916995 10 C px 230 2.977091 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.592014D-01
MO Center= -7.9D-01, 2.2D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.241094 7 C s 111 -14.494908 5 C s
43 -9.224051 2 N s 258 8.344468 10 C py
114 -7.167791 5 C pz 285 -6.806818 11 N s
14 6.181529 1 O s 401 -5.623233 16 H s
229 -5.553701 9 C py 113 -5.503477 5 C py
Vector 97 Occ=0.000000D+00 E= 2.615384D-01
MO Center= 2.2D-01, 6.6D-01, 6.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.038973 5 C s 227 -43.450689 9 C s
200 -19.497116 8 C py 169 -18.242143 7 C s
172 18.331779 7 C pz 142 16.902774 6 C py
143 13.716567 6 C pz 259 11.671524 10 C pz
257 10.699803 10 C px 43 -10.348528 2 N s
Vector 98 Occ=0.000000D+00 E= 2.658584D-01
MO Center= 9.5D-01, -1.0D+00, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.355681 11 N px 343 5.796896 13 O s
314 -5.675298 12 O s 112 5.405516 5 C px
288 -5.326648 11 N pz 257 -3.868069 10 C px
287 3.414652 11 N py 44 -3.222194 2 N px
114 -2.599840 5 C pz 170 2.515926 7 C px
Vector 99 Occ=0.000000D+00 E= 2.698263D-01
MO Center= -3.6D-01, -2.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.141219 5 C s 227 -22.994438 9 C s
142 8.295580 6 C py 171 -8.287028 7 C py
170 8.177587 7 C px 143 8.114851 6 C pz
257 7.377360 10 C px 200 -6.905727 8 C py
172 6.639394 7 C pz 259 6.135433 10 C pz
Vector 100 Occ=0.000000D+00 E= 2.764397D-01
MO Center= -4.0D-01, 2.1D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.117806 7 C s 227 -33.876491 9 C s
111 -21.495232 5 C s 200 -20.221612 8 C py
229 -18.570863 9 C py 171 -16.805799 7 C py
170 14.762346 7 C px 258 13.613509 10 C py
199 13.193770 8 C px 142 12.965219 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805823D-01
MO Center= 5.7D-01, 2.1D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.040484 9 C s 111 -23.539923 5 C s
200 18.189205 8 C py 285 -15.937484 11 N s
230 15.729440 9 C pz 169 -13.296941 7 C s
199 -13.143397 8 C px 172 -12.356932 7 C pz
228 12.198338 9 C px 170 -8.501401 7 C px
Vector 102 Occ=0.000000D+00 E= 2.862888D-01
MO Center= 5.1D-01, -7.4D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 14.807879 11 N s 114 -10.929270 5 C pz
43 -8.033578 2 N s 46 6.763679 2 N pz
112 -6.389691 5 C px 259 5.421948 10 C pz
44 5.124411 2 N px 140 -5.130933 6 C s
172 -4.932840 7 C pz 230 -4.945487 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.927639D-01
MO Center= 3.8D-01, -7.8D-02, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.722836 5 C s 114 8.685687 5 C pz
285 8.356147 11 N s 230 7.934396 9 C pz
172 7.159588 7 C pz 171 6.862680 7 C py
113 6.201776 5 C py 223 -6.107965 9 C s
227 -5.854111 9 C s 259 -5.828295 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.003664D-01
MO Center= 7.5D-01, -3.9D-01, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.089049 5 C px 114 -5.086561 5 C pz
44 -3.479764 2 N px 46 3.115402 2 N pz
141 -2.543379 6 C px 259 2.237742 10 C pz
169 2.153393 7 C s 113 1.932869 5 C py
143 1.885692 6 C pz 170 1.874837 7 C px
Vector 105 Occ=0.000000D+00 E= 3.087222D-01
MO Center= -3.5D-01, 7.3D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.726685 5 C s 227 -26.437359 9 C s
142 17.968894 6 C py 169 -15.249828 7 C s
172 15.128509 7 C pz 170 11.852056 7 C px
200 -6.957253 8 C py 259 5.958186 10 C pz
140 5.877141 6 C s 143 5.669052 6 C pz
Vector 106 Occ=0.000000D+00 E= 3.101269D-01
MO Center= -3.5D-01, 5.3D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 35.953833 7 C s 227 -23.237491 9 C s
230 -18.474677 9 C pz 200 -18.088980 8 C py
111 -14.238764 5 C s 199 12.844849 8 C px
228 -10.947288 9 C px 259 9.010116 10 C pz
114 -8.334994 5 C pz 44 8.005969 2 N px
Vector 107 Occ=0.000000D+00 E= 3.119491D-01
MO Center= 1.0D+00, -1.4D-01, 1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.719280 7 C s 111 -6.292294 5 C s
227 -6.146213 9 C s 199 6.000679 8 C px
228 -5.035231 9 C px 114 -4.310865 5 C pz
230 -4.306830 9 C pz 200 -4.123923 8 C py
259 3.089013 10 C pz 229 -2.971246 9 C py
Vector 108 Occ=0.000000D+00 E= 3.237495D-01
MO Center= 1.2D+00, 5.5D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.979314 9 C pz 314 -6.412699 12 O s
343 6.205165 13 O s 228 -6.087413 9 C px
286 5.768416 11 N px 201 -4.408181 8 C pz
288 -4.288861 11 N pz 199 3.587319 8 C px
200 3.603935 8 C py 227 3.193620 9 C s
Vector 109 Occ=0.000000D+00 E= 3.351039D-01
MO Center= 7.8D-01, 2.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.091068 7 C s 111 16.912993 5 C s
114 8.021265 5 C pz 200 6.635319 8 C py
46 -5.747187 2 N pz 72 -5.013780 3 O s
44 -4.649881 2 N px 112 4.214945 5 C px
113 4.150508 5 C py 285 -4.053842 11 N s
Vector 110 Occ=0.000000D+00 E= 3.414637D-01
MO Center= -9.1D-02, 6.8D-02, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.563785 5 C s 169 -24.933943 7 C s
229 13.048940 9 C py 258 -11.449189 10 C py
171 10.506310 7 C py 72 -9.602163 3 O s
43 8.334882 2 N s 401 -5.685613 16 H s
114 5.623881 5 C pz 411 -5.399928 17 H s
Vector 111 Occ=0.000000D+00 E= 3.471004D-01
MO Center= 2.8D-02, 9.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.170107 5 C s 142 9.025729 6 C py
114 -7.999988 5 C pz 169 -7.789677 7 C s
257 6.868182 10 C px 391 -6.314749 15 H s
229 6.220994 9 C py 198 6.164095 8 C s
259 6.086336 10 C pz 201 -5.895019 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.619385D-01
MO Center= 1.0D-01, 8.8D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.648710 10 C pz 169 -10.471687 7 C s
228 -10.237459 9 C px 43 9.645739 2 N s
111 9.484892 5 C s 230 -9.339513 9 C pz
257 7.771170 10 C px 229 7.260483 9 C py
171 5.933998 7 C py 14 -5.895169 1 O s
Vector 113 Occ=0.000000D+00 E= 3.679210D-01
MO Center= -5.5D-01, 3.4D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.618814 5 C s 227 -16.963291 9 C s
43 8.255322 2 N s 285 7.516834 11 N s
14 -6.719508 1 O s 169 -6.163745 7 C s
45 -6.074614 2 N py 142 6.067829 6 C py
72 -5.959028 3 O s 143 5.742104 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.781026D-01
MO Center= -4.2D-01, 9.9D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.174868 9 C s 111 -12.864316 5 C s
200 11.462213 8 C py 169 -9.845742 7 C s
172 -9.170631 7 C pz 285 8.589130 11 N s
140 -7.811859 6 C s 229 7.457091 9 C py
170 -7.124092 7 C px 142 -6.444873 6 C py
Vector 115 Occ=0.000000D+00 E= 3.852270D-01
MO Center= -1.3D+00, 6.3D-03, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.110362 5 C s 169 -43.886622 7 C s
43 -27.547198 2 N s 72 19.315889 3 O s
142 15.745261 6 C py 285 15.435188 11 N s
227 -12.841034 9 C s 229 10.804785 9 C py
257 9.208017 10 C px 143 8.761530 6 C pz
Vector 116 Occ=0.000000D+00 E= 3.901682D-01
MO Center= 6.0D-01, -2.9D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 53.790851 9 C s 111 -35.714355 5 C s
200 26.718144 8 C py 43 18.188092 2 N s
142 -17.879464 6 C py 172 -17.777793 7 C pz
170 -16.463288 7 C px 169 -14.990564 7 C s
199 -15.007991 8 C px 14 -12.224894 1 O s
Vector 117 Occ=0.000000D+00 E= 3.999529D-01
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.339941 7 C s 230 -19.606648 9 C pz
227 -16.445044 9 C s 228 -13.427441 9 C px
111 -11.396048 5 C s 287 -9.569070 11 N py
372 9.460315 14 O s 199 8.342709 8 C px
200 -7.524004 8 C py 201 7.025397 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123914D-01
MO Center= 1.1D+00, -9.4D-01, 8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.483409 11 N s 111 -34.467262 5 C s
169 15.065225 7 C s 343 -12.684331 13 O s
314 -12.603412 12 O s 227 11.814136 9 C s
228 -11.563360 9 C px 229 10.894537 9 C py
172 -9.989590 7 C pz 140 -9.762407 6 C s
Vector 119 Occ=0.000000D+00 E= 4.255952D-01
MO Center= -4.1D-01, -1.4D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.173398 5 C s 285 -19.725102 11 N s
169 -16.945665 7 C s 252 11.244207 10 C s
72 9.965408 3 O s 227 -9.399110 9 C s
136 9.320919 6 C s 143 8.590458 6 C pz
43 -8.202450 2 N s 230 8.084416 9 C pz
Vector 120 Occ=0.000000D+00 E= 4.317910D-01
MO Center= 3.2D-01, 3.2D-01, 4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.350542 13 O s 314 9.637498 12 O s
286 -6.704321 11 N px 111 -6.300117 5 C s
288 5.285061 11 N pz 230 -4.232429 9 C pz
169 3.931961 7 C s 287 -3.769534 11 N py
43 2.886055 2 N s 142 -2.136731 6 C py
Vector 121 Occ=0.000000D+00 E= 4.375565D-01
MO Center= -9.5D-01, -8.8D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.812794 1 O s 111 25.123742 5 C s
43 -20.610457 2 N s 45 19.500176 2 N py
72 -16.161731 3 O s 142 13.843518 6 C py
227 -11.627796 9 C s 285 -11.173481 11 N s
44 -9.170589 2 N px 143 8.434056 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.413774D-01
MO Center= -2.5D-01, 7.1D-01, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 40.744542 5 C s 169 -30.594431 7 C s
285 -15.555889 11 N s 230 13.913057 9 C pz
142 10.672945 6 C py 72 10.539148 3 O s
228 10.507078 9 C px 43 -8.918900 2 N s
223 7.614960 9 C s 140 7.211818 6 C s
Vector 123 Occ=0.000000D+00 E= 4.516041D-01
MO Center= 6.4D-01, -2.8D-02, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.867540 13 O s 314 15.701854 12 O s
286 -10.550455 11 N px 288 7.786223 11 N pz
287 -4.861190 11 N py 111 -3.510269 5 C s
112 -3.363972 5 C px 169 2.842248 7 C s
315 -2.694968 12 O px 346 2.344634 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.636713D-01
MO Center= -6.9D-01, 7.5D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.286461 7 C s 111 -9.746188 5 C s
227 -6.601666 9 C s 200 -6.031557 8 C py
230 -5.598115 9 C pz 90 -5.304299 4 H s
199 4.851862 8 C px 223 4.378356 9 C s
314 4.088752 12 O s 288 4.042658 11 N pz
Vector 125 Occ=0.000000D+00 E= 4.641444D-01
MO Center= -3.7D-01, 6.0D-01, 3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.027758 13 O s 314 -7.971512 12 O s
286 6.270719 11 N px 169 4.002186 7 C s
288 -2.878773 11 N pz 111 -2.148929 5 C s
200 -2.013999 8 C py 257 -1.838167 10 C px
90 -1.789830 4 H s 230 -1.788715 9 C pz
Vector 126 Occ=0.000000D+00 E= 4.892702D-01
MO Center= -1.8D-01, 4.9D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.914751 7 C s 111 -23.349251 5 C s
285 9.232273 11 N s 165 -8.825527 7 C s
230 -7.636752 9 C pz 43 7.037002 2 N s
252 -5.775523 10 C s 229 -5.735839 9 C py
72 -5.343180 3 O s 142 -5.011552 6 C py
Vector 127 Occ=0.000000D+00 E= 4.947976D-01
MO Center= 8.3D-02, -7.4D-01, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.625528 13 O s 111 3.412505 5 C s
286 3.306805 11 N px 169 -3.285071 7 C s
314 -3.240094 12 O s 230 2.578023 9 C pz
288 -2.149354 11 N pz 257 1.805422 10 C px
114 1.705088 5 C pz 287 1.549136 11 N py
Vector 128 Occ=0.000000D+00 E= 5.067958D-01
MO Center= -3.2D-01, 1.4D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.329133 7 C s 285 19.886421 11 N s
43 -15.203433 2 N s 227 -15.216494 9 C s
111 -13.012000 5 C s 200 -12.205858 8 C py
230 -11.661874 9 C pz 223 -8.832719 9 C s
114 -8.478488 5 C pz 199 7.533491 8 C px
Vector 129 Occ=0.000000D+00 E= 5.080640D-01
MO Center= -3.8D-01, 7.2D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 38.510469 9 C s 169 -24.495947 7 C s
200 20.841901 8 C py 172 -13.216008 7 C pz
199 -12.812002 8 C px 230 12.048192 9 C pz
111 -11.297333 5 C s 170 -10.163213 7 C px
229 8.255414 9 C py 107 7.816485 5 C s
Vector 130 Occ=0.000000D+00 E= 5.159532D-01
MO Center= -6.7D-01, 6.8D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.391975 11 N s 169 6.198547 7 C s
111 -5.539591 5 C s 43 -5.478666 2 N s
107 3.413238 5 C s 228 -3.039115 9 C px
343 -2.908833 13 O s 199 2.490809 8 C px
223 -2.414770 9 C s 114 -2.311423 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297933D-01
MO Center= -2.7D-01, 6.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.476808 5 C s 227 -10.863448 9 C s
285 9.278800 11 N s 72 8.350601 3 O s
223 8.288472 9 C s 136 7.878822 6 C s
43 -7.240698 2 N s 169 -7.123060 7 C s
228 -6.686673 9 C px 230 -6.271897 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315776D-01
MO Center= -3.5D-01, 8.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -8.237902 7 C s 111 7.934449 5 C s
107 -6.842556 5 C s 136 5.107799 6 C s
229 4.903868 9 C py 223 4.839872 9 C s
72 4.656483 3 O s 257 4.289255 10 C px
44 3.990946 2 N px 194 -3.983819 8 C s
Vector 133 Occ=0.000000D+00 E= 5.395822D-01
MO Center= -4.3D-01, 1.7D-01, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.846993 9 C s 169 -14.069719 7 C s
229 9.937682 9 C py 223 -9.702329 9 C s
200 9.239760 8 C py 171 8.842195 7 C py
107 -8.444692 5 C s 170 -8.237799 7 C px
142 -7.390196 6 C py 44 6.485160 2 N px
Vector 134 Occ=0.000000D+00 E= 5.488256D-01
MO Center= -5.1D-02, 8.4D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.117471 2 N s 111 6.549184 5 C s
72 -4.887698 3 O s 227 -4.362990 9 C s
114 4.002383 5 C pz 142 3.570673 6 C py
169 -2.888509 7 C s 172 2.803588 7 C pz
46 -2.565228 2 N pz 112 2.494918 5 C px
Vector 135 Occ=0.000000D+00 E= 5.506174D-01
MO Center= -2.3D-01, 5.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.747673 2 N s 72 -12.179677 3 O s
111 12.083069 5 C s 114 9.478861 5 C pz
227 -9.085533 9 C s 142 6.881870 6 C py
44 -6.697378 2 N px 285 6.453278 11 N s
46 -5.970945 2 N pz 112 5.704672 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750442D-01
MO Center= -1.8D-01, 4.3D-01, -3.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.842403 2 N s 107 -10.604159 5 C s
285 8.094744 11 N s 72 -7.962827 3 O s
194 -6.643275 8 C s 165 6.200747 7 C s
45 4.885268 2 N py 227 -4.689131 9 C s
136 4.577728 6 C s 142 4.157396 6 C py
Vector 137 Occ=0.000000D+00 E= 5.767119D-01
MO Center= -3.9D-01, 2.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.986214 2 N s 107 -11.550015 5 C s
72 -9.352660 3 O s 285 9.260466 11 N s
165 6.235617 7 C s 194 -5.955627 8 C s
227 -5.705066 9 C s 142 5.306950 6 C py
45 5.238445 2 N py 136 5.124661 6 C s
Vector 138 Occ=0.000000D+00 E= 5.808013D-01
MO Center= -6.7D-01, 7.5D-01, -3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.386068 2 N s 107 -3.414281 5 C s
72 -2.671117 3 O s 285 2.507566 11 N s
142 2.020033 6 C py 44 -1.813477 2 N px
114 1.757425 5 C pz 165 1.747704 7 C s
172 1.716122 7 C pz 314 -1.716204 12 O s
Vector 139 Occ=0.000000D+00 E= 6.011311D-01
MO Center= -8.3D-01, 5.5D-01, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.585280 9 C s 200 15.016171 8 C py
169 -14.938915 7 C s 111 -14.478416 5 C s
172 -12.552291 7 C pz 252 10.982149 10 C s
230 10.546675 9 C pz 142 -10.435626 6 C py
258 -10.100762 10 C py 199 -9.302500 8 C px
Vector 140 Occ=0.000000D+00 E= 6.122240D-01
MO Center= -4.9D-02, 9.9D-01, 5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.536369 8 C s 111 12.101281 5 C s
227 -12.155355 9 C s 43 11.643413 2 N s
142 10.383694 6 C py 165 -9.450615 7 C s
285 -8.187833 11 N s 170 7.766721 7 C px
172 6.900107 7 C pz 72 -6.856065 3 O s
Vector 141 Occ=0.000000D+00 E= 6.317201D-01
MO Center= -1.5D+00, 2.1D-02, -1.9D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.679495 12 O s 343 -3.235672 13 O s
228 2.605322 9 C px 286 -2.447330 11 N px
288 1.815170 11 N pz 230 -1.590409 9 C pz
257 -1.262656 10 C px 287 -1.199856 11 N py
170 1.079542 7 C px 227 -0.920759 9 C s
Vector 142 Occ=0.000000D+00 E= 6.343388D-01
MO Center= -6.9D-01, 1.6D+00, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.326319 7 C s 171 -16.888234 7 C py
227 -12.233685 9 C s 229 -11.656532 9 C py
111 -10.464631 5 C s 142 10.482715 6 C py
165 -8.854157 7 C s 170 8.827679 7 C px
401 8.190674 16 H s 113 -7.953705 5 C py
Vector 143 Occ=0.000000D+00 E= 6.372005D-01
MO Center= 1.7D-01, 5.6D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.725110 7 C s 111 -6.806513 5 C s
227 -6.729870 9 C s 171 -5.700816 7 C py
229 -4.281550 9 C py 230 -4.140616 9 C pz
194 -3.957467 8 C s 200 -3.899741 8 C py
199 3.633268 8 C px 113 -3.607259 5 C py
Vector 144 Occ=0.000000D+00 E= 6.385606D-01
MO Center= 8.4D-03, 6.9D-01, 6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.031188 7 C s 111 -15.365106 5 C s
227 -13.874531 9 C s 230 -11.795842 9 C pz
200 -11.001039 8 C py 194 -10.354922 8 C s
199 8.457968 8 C px 285 -6.758711 11 N s
229 -6.280785 9 C py 252 -6.282986 10 C s
Vector 145 Occ=0.000000D+00 E= 6.541978D-01
MO Center= -4.2D-01, -4.7D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.731098 10 C s 285 8.744850 11 N s
136 8.067163 6 C s 281 -7.407630 11 N s
200 3.908736 8 C py 39 3.720878 2 N s
227 3.710656 9 C s 194 -3.634476 8 C s
109 -3.600129 5 C py 14 -3.544357 1 O s
Vector 146 Occ=0.000000D+00 E= 6.740984D-01
MO Center= -3.2D-01, 1.3D-01, 2.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 40.009438 5 C s 169 -18.875825 7 C s
227 -16.133845 9 C s 107 13.782922 5 C s
142 11.943448 6 C py 43 -10.265918 2 N s
172 8.784503 7 C pz 165 7.909501 7 C s
258 -6.440058 10 C py 170 5.800222 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762236D-01
MO Center= 1.9D-02, 3.3D-01, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 32.839948 5 C s 169 -14.811995 7 C s
227 -14.093775 9 C s 107 11.444189 5 C s
142 10.248605 6 C py 43 -8.185910 2 N s
172 7.513733 7 C pz 165 7.425178 7 C s
170 5.440924 7 C px 200 -5.207099 8 C py
Vector 148 Occ=0.000000D+00 E= 6.852710D-01
MO Center= -9.1D-01, 1.0D+00, -6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.133272 7 C s 165 12.485888 7 C s
227 -10.742899 9 C s 223 -10.570567 9 C s
136 -10.207001 6 C s 252 7.084576 10 C s
107 -7.016913 5 C s 200 -6.668137 8 C py
229 -6.319845 9 C py 168 -5.824353 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.937094D-01
MO Center= -7.8D-01, 2.9D-01, -8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.910777 5 C s 227 -13.244141 9 C s
14 -10.394965 1 O s 169 -10.225447 7 C s
257 9.079819 10 C px 45 -8.612399 2 N py
259 8.645052 10 C pz 107 8.426742 5 C s
172 8.078441 7 C pz 200 -7.179212 8 C py
Vector 150 Occ=0.000000D+00 E= 7.120365D-01
MO Center= -3.5D-01, 2.0D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.677358 9 C s 252 -12.296725 10 C s
136 -11.007550 6 C s 194 -9.353954 8 C s
165 9.082473 7 C s 111 -5.932674 5 C s
39 5.795270 2 N s 43 4.523766 2 N s
226 -4.343804 9 C pz 255 -4.238381 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.189291D-01
MO Center= -5.2D-01, 1.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.240778 9 C px 46 1.224452 2 N pz
112 1.194402 5 C px 114 -1.115504 5 C pz
282 -1.117558 11 N px 44 -1.035161 2 N px
224 1.031755 9 C px 39 -0.896817 2 N s
284 0.873139 11 N pz 45 -0.851120 2 N py
Vector 152 Occ=0.000000D+00 E= 7.249452D-01
MO Center= -4.8D-01, -2.2D-01, -7.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 35.619702 5 C s 252 18.833776 10 C s
169 -17.071649 7 C s 227 -14.406634 9 C s
142 9.772770 6 C py 39 8.861522 2 N s
72 -7.534516 3 O s 143 7.204454 6 C pz
223 -7.209914 9 C s 136 7.013828 6 C s
Vector 153 Occ=0.000000D+00 E= 7.552674D-01
MO Center= 4.3D-01, -1.9D-01, 4.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.730818 9 C py 109 7.410911 5 C py
111 6.951026 5 C s 255 -6.953391 10 C pz
285 6.400440 11 N s 227 -6.177602 9 C s
253 -6.098643 10 C px 108 -5.664374 5 C px
226 -5.683679 9 C pz 194 5.255627 8 C s
Vector 154 Occ=0.000000D+00 E= 7.630465D-01
MO Center= 1.3D-01, 6.1D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.129318 13 O s 314 -1.585137 12 O s
310 1.251833 12 O s 339 -1.111176 13 O s
226 -1.017886 9 C pz 197 1.012596 8 C pz
288 -0.914539 11 N pz 196 -0.907384 8 C py
195 -0.819819 8 C px 166 0.782504 7 C px
Vector 155 Occ=0.000000D+00 E= 7.657907D-01
MO Center= 1.1D-01, -1.3D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.577170 9 C s 252 -10.023048 10 C s
136 9.153063 6 C s 109 -8.960181 5 C py
281 8.736164 11 N s 111 6.733404 5 C s
108 5.083604 5 C px 138 -4.909875 6 C py
285 -4.922362 11 N s 169 -4.558308 7 C s
Vector 156 Occ=0.000000D+00 E= 7.739149D-01
MO Center= -1.3D+00, -3.0D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.016504 5 C px 314 -2.739010 12 O s
343 2.685090 13 O s 114 -2.499148 5 C pz
44 -2.483487 2 N px 286 2.310976 11 N px
46 2.086831 2 N pz 40 1.460505 2 N px
113 1.406346 5 C py 111 1.371831 5 C s
Vector 157 Occ=0.000000D+00 E= 7.887109D-01
MO Center= 8.3D-01, -3.8D-01, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.574155 11 N s 111 11.229565 5 C s
252 9.661222 10 C s 107 -8.525843 5 C s
314 -7.395199 12 O s 343 -7.347445 13 O s
169 -6.526062 7 C s 226 6.351752 9 C pz
227 -5.861970 9 C s 43 -5.362822 2 N s
Vector 158 Occ=0.000000D+00 E= 7.999917D-01
MO Center= 4.2D-01, -1.3D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.916654 10 C s 194 10.498836 8 C s
230 8.477684 9 C pz 111 6.943503 5 C s
372 -6.436441 14 O s 228 6.102512 9 C px
169 -5.746405 7 C s 285 -5.337385 11 N s
259 -5.194961 10 C pz 226 -5.062720 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.269777D-01
MO Center= 2.8D-01, -7.5D-02, 3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.846021 7 C s 227 -8.294252 9 C s
111 -8.018050 5 C s 223 -6.491749 9 C s
285 6.503000 11 N s 107 6.423394 5 C s
196 -5.843121 8 C py 225 -5.361366 9 C py
200 -5.316777 8 C py 229 -4.702732 9 C py
Vector 160 Occ=0.000000D+00 E= 8.514686D-01
MO Center= -2.2D-02, 3.3D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.353178 11 N s 165 5.283893 7 C s
196 -4.074300 8 C py 227 -3.926939 9 C s
223 -3.673317 9 C s 230 -3.592294 9 C pz
228 -3.433227 9 C px 195 3.151410 8 C px
226 -3.094350 9 C pz 197 2.896419 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.537560D-01
MO Center= 1.1D-01, 6.2D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.538514 7 C s 223 -6.805432 9 C s
285 6.088743 11 N s 227 -6.019427 9 C s
196 -5.921097 8 C py 195 5.296922 8 C px
230 -4.965944 9 C pz 225 -4.377050 9 C py
228 -4.119699 9 C px 226 -3.290262 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.729656D-01
MO Center= -1.7D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.616655 11 N px 284 -1.866153 11 N pz
343 1.823787 13 O s 339 1.802542 13 O s
314 -1.775785 12 O s 310 -1.628824 12 O s
137 -1.270474 6 C px 283 1.186630 11 N py
166 1.099233 7 C px 226 1.088716 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.933085D-01
MO Center= -6.3D-01, 8.3D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.706061 6 C py 167 -5.657457 7 C py
111 -5.211175 5 C s 197 5.181592 8 C pz
136 -4.497590 6 C s 169 4.249568 7 C s
109 4.098810 5 C py 195 4.079400 8 C px
372 -3.725231 14 O s 114 -3.582612 5 C pz
Vector 164 Occ=0.000000D+00 E= 9.119684D-01
MO Center= 3.1D-01, 4.2D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -8.686565 11 N s 227 8.560424 9 C s
111 -5.482299 5 C s 230 4.832234 9 C pz
196 4.698428 8 C py 39 -4.562019 2 N s
200 4.579091 8 C py 228 4.556203 9 C px
109 -3.808583 5 C py 167 -3.112009 7 C py
Vector 165 Occ=0.000000D+00 E= 9.304702D-01
MO Center= -4.2D-01, -4.5D-02, -5.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.960636 9 C s 110 -4.409586 5 C pz
136 4.426631 6 C s 169 -4.109099 7 C s
165 -3.788617 7 C s 43 -3.692522 2 N s
281 3.687528 11 N s 39 -3.436298 2 N s
111 3.319649 5 C s 252 -3.276580 10 C s
Vector 166 Occ=0.000000D+00 E= 9.327769D-01
MO Center= -4.3D-01, 1.7D-01, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.710023 9 C s 136 6.456561 6 C s
169 -5.486008 7 C s 43 -5.384822 2 N s
111 5.387444 5 C s 165 -5.147100 7 C s
39 -4.935337 2 N s 285 4.805819 11 N s
281 4.698598 11 N s 110 -4.558895 5 C pz
Vector 167 Occ=0.000000D+00 E= 9.495085D-01
MO Center= -2.0D-02, -1.9D-01, -7.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.261251 2 N s 110 2.544873 5 C pz
223 -2.366364 9 C s 194 2.325768 8 C s
43 1.817070 2 N s 72 -1.649828 3 O s
109 1.395066 5 C py 111 -1.227578 5 C s
138 1.135918 6 C py 45 1.097577 2 N py
Vector 168 Occ=0.000000D+00 E= 9.570785D-01
MO Center= 6.8D-02, 1.1D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.580370 2 N s 165 -9.111660 7 C s
194 8.656665 8 C s 223 -6.131879 9 C s
111 -4.830856 5 C s 136 4.343763 6 C s
110 4.212737 5 C pz 109 3.970913 5 C py
227 3.881810 9 C s 167 3.809916 7 C py
Vector 169 Occ=0.000000D+00 E= 9.806167D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.119633 5 C s 169 -2.590738 7 C s
165 1.704542 7 C s 136 -1.205449 6 C s
143 1.176362 6 C pz 227 -1.167977 9 C s
69 -1.138836 3 O px 257 1.135446 10 C px
142 0.955289 6 C py 73 0.918785 3 O px
Vector 170 Occ=0.000000D+00 E= 9.839485D-01
MO Center= -1.6D+00, 1.5D-01, -2.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.591123 5 C s 169 -26.190966 7 C s
227 -10.633651 9 C s 142 9.970916 6 C py
143 8.840938 6 C pz 259 5.831261 10 C pz
107 -5.753889 5 C s 257 5.386930 10 C px
165 5.020660 7 C s 172 5.031573 7 C pz
Vector 171 Occ=0.000000D+00 E= 9.919283D-01
MO Center= 1.9D-02, 2.4D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.198240 5 C s 169 -6.552095 7 C s
72 2.327449 3 O s 143 2.312534 6 C pz
227 -2.052394 9 C s 43 -1.996286 2 N s
142 1.968651 6 C py 314 -1.947507 12 O s
230 1.937462 9 C pz 194 1.879281 8 C s
Vector 172 Occ=0.000000D+00 E= 1.004819D+00
MO Center= 3.3D-01, 1.3D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.739998 5 C s 169 -7.369460 7 C s
197 -6.550052 8 C pz 368 6.136567 14 O s
72 6.004961 3 O s 194 5.761313 8 C s
165 -5.671204 7 C s 196 -5.547557 8 C py
225 -5.216326 9 C py 43 -5.149574 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013813D+00
MO Center= -4.5D-01, -1.2D+00, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -1.462586 2 N pz 343 -1.448926 13 O s
11 1.345445 1 O px 44 1.229782 2 N px
111 -1.230916 5 C s 15 -1.120493 1 O px
284 1.109892 11 N pz 339 -1.076229 13 O s
72 -1.010500 3 O s 13 -0.977462 1 O pz
Vector 174 Occ=0.000000D+00 E= 1.024495D+00
MO Center= -4.4D-01, -8.3D-02, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.327547 3 O s 252 -6.841930 10 C s
43 -5.791929 2 N s 254 -4.214772 10 C py
44 4.155516 2 N px 107 4.058205 5 C s
165 -4.074802 7 C s 228 -3.821206 9 C px
230 -3.802699 9 C pz 259 3.745327 10 C pz
Vector 175 Occ=0.000000D+00 E= 1.030082D+00
MO Center= 1.2D+00, -1.3D+00, 8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.999522 12 O py 285 0.994517 11 N s
343 -0.946428 13 O s 341 -0.859789 13 O py
259 0.801990 10 C pz 342 -0.784891 13 O pz
257 -0.752157 10 C px 339 0.753747 13 O s
114 -0.734752 5 C pz 316 -0.724364 12 O py
Vector 176 Occ=0.000000D+00 E= 1.037929D+00
MO Center= -4.2D-01, 8.8D-01, -6.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.352293 3 O s 43 -2.044726 2 N s
111 1.891334 5 C s 227 -1.871392 9 C s
282 -1.582456 11 N px 314 1.259028 12 O s
310 1.101223 12 O s 284 0.984032 11 N pz
168 0.966362 7 C pz 46 0.930224 2 N pz
Vector 177 Occ=0.000000D+00 E= 1.049366D+00
MO Center= 7.5D-01, 3.4D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.625419 5 C s 136 13.823046 6 C s
227 -13.787688 9 C s 43 -10.347665 2 N s
223 -9.033497 9 C s 252 8.560728 10 C s
107 -8.028182 5 C s 72 7.786557 3 O s
110 -7.047957 5 C pz 39 -6.422435 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064095D+00
MO Center= -2.6D-01, -9.0D-01, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.657046 9 C s 111 12.539699 5 C s
107 -8.012106 5 C s 229 -6.900445 9 C py
14 6.645202 1 O s 142 5.830107 6 C py
172 5.674303 7 C pz 223 5.519299 9 C s
200 -5.297303 8 C py 136 -5.093841 6 C s
Vector 179 Occ=0.000000D+00 E= 1.067721D+00
MO Center= 1.1D+00, -2.0D-01, 1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.471761 5 C s 314 -4.286819 12 O s
343 4.293908 13 O s 282 3.503504 11 N px
194 -3.452681 8 C s 252 -3.393991 10 C s
310 -3.404046 12 O s 136 -3.087799 6 C s
339 3.100975 13 O s 286 2.935499 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070862D+00
MO Center= -8.1D-01, -4.9D-01, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 23.323752 5 C s 136 -18.955846 6 C s
194 -18.230034 8 C s 252 -17.004113 10 C s
223 15.684835 9 C s 165 15.429306 7 C s
43 -13.050090 2 N s 14 9.872717 1 O s
167 -8.440191 7 C py 254 -7.933848 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078518D+00
MO Center= 1.0D+00, 6.1D-01, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.682415 5 C s 227 -20.072067 9 C s
165 11.804944 7 C s 252 -10.164671 10 C s
169 -8.768191 7 C s 142 8.546171 6 C py
172 7.290291 7 C pz 136 -6.832030 6 C s
223 5.822758 9 C s 230 -5.840095 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089927D+00
MO Center= -7.7D-01, 6.7D-01, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.409523 6 C s 223 -12.440277 9 C s
39 -12.072717 2 N s 14 11.243373 1 O s
109 -8.472268 5 C py 194 8.000500 8 C s
45 7.597170 2 N py 72 -7.531737 3 O s
165 -7.481745 7 C s 169 5.888090 7 C s
Vector 183 Occ=0.000000D+00 E= 1.096151D+00
MO Center= 1.8D-02, 2.2D-01, 9.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.194409 6 C s 252 6.135242 10 C s
165 -6.086675 7 C s 194 5.550211 8 C s
223 -5.381988 9 C s 39 -3.714127 2 N s
110 -3.506329 5 C pz 107 -3.163199 5 C s
314 3.124524 12 O s 254 2.938911 10 C py
Vector 184 Occ=0.000000D+00 E= 1.097067D+00
MO Center= -4.2D-02, 1.1D-01, 5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 30.534956 10 C s 165 -27.272347 7 C s
194 23.164594 8 C s 136 20.813972 6 C s
223 -17.817772 9 C s 107 -14.859353 5 C s
254 13.036012 10 C py 110 -11.703558 5 C pz
43 -11.458712 2 N s 285 -11.374922 11 N s
Vector 185 Occ=0.000000D+00 E= 1.108123D+00
MO Center= 5.5D-01, -2.0D-01, 6.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.971572 10 C s 165 -4.930773 7 C s
136 4.841648 6 C s 194 4.575567 8 C s
223 -4.067604 9 C s 314 3.627944 12 O s
107 -3.033241 5 C s 343 -2.998437 13 O s
254 2.824477 10 C py 43 -2.663541 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116864D+00
MO Center= -9.3D-02, 1.4D-02, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.218051 7 C s 136 -15.355659 6 C s
252 -11.270962 10 C s 107 9.194826 5 C s
223 8.113133 9 C s 72 7.863817 3 O s
169 -7.789687 7 C s 227 7.317952 9 C s
167 -7.043810 7 C py 14 -6.402986 1 O s
Vector 187 Occ=0.000000D+00 E= 1.119511D+00
MO Center= -1.3D-01, 7.0D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.846089 6 C s 111 14.703395 5 C s
169 -12.018966 7 C s 194 -10.525952 8 C s
223 9.968059 9 C s 110 9.547676 5 C pz
252 -8.777965 10 C s 107 8.654342 5 C s
39 8.208915 2 N s 254 -7.023154 10 C py
Vector 188 Occ=0.000000D+00 E= 1.128839D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.615521 13 O s 314 8.339842 12 O s
286 -3.936428 11 N px 288 3.109510 11 N pz
228 -2.552814 9 C px 199 2.488819 8 C px
282 -2.295475 11 N px 287 -2.032032 11 N py
201 -1.778972 8 C pz 136 1.724834 6 C s
Vector 189 Occ=0.000000D+00 E= 1.136001D+00
MO Center= -5.5D-01, -5.0D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.493163 10 C s 14 14.052037 1 O s
72 -13.522342 3 O s 45 10.660713 2 N py
223 9.999206 9 C s 110 6.509599 5 C pz
39 5.967881 2 N s 108 5.261366 5 C px
227 5.151106 9 C s 44 -5.066003 2 N px
Vector 190 Occ=0.000000D+00 E= 1.153056D+00
MO Center= 2.2D-01, 3.9D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.915459 7 C s 227 -25.668725 9 C s
200 -15.393736 8 C py 136 -14.082108 6 C s
43 11.872049 2 N s 199 10.271590 8 C px
109 9.279724 5 C py 230 -8.894561 9 C pz
229 -7.631568 9 C py 170 7.481405 7 C px
Vector 191 Occ=0.000000D+00 E= 1.155254D+00
MO Center= 1.1D+00, -2.8D-01, 1.5D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.093952 13 O s 314 -10.397660 12 O s
286 7.754300 11 N px 227 -6.003618 9 C s
288 -5.848442 11 N pz 169 5.387417 7 C s
287 3.726922 11 N py 339 -3.452677 13 O s
229 -3.349502 9 C py 199 3.324385 8 C px
Vector 192 Occ=0.000000D+00 E= 1.159876D+00
MO Center= 7.3D-01, -2.7D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 17.711581 11 N s 111 -15.404537 5 C s
227 14.655447 9 C s 314 -9.470233 12 O s
200 7.854777 8 C py 172 -7.145398 7 C pz
39 6.233512 2 N s 229 6.108087 9 C py
194 5.604594 8 C s 142 -5.442936 6 C py
Vector 193 Occ=0.000000D+00 E= 1.170169D+00
MO Center= -7.5D-01, -7.6D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.208253 7 C s 111 18.130049 5 C s
107 8.052583 5 C s 39 -7.713418 2 N s
200 5.613440 8 C py 14 -5.519341 1 O s
45 -5.484649 2 N py 229 4.324878 9 C py
110 -4.085859 5 C pz 171 4.047226 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196486D+00
MO Center= 9.0D-02, 3.2D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 26.655213 5 C s 169 -15.476753 7 C s
285 -15.363294 11 N s 252 -14.403999 10 C s
223 14.253724 9 C s 165 10.035700 7 C s
230 9.264246 9 C pz 228 7.585881 9 C px
227 -7.534449 9 C s 142 6.680487 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197805D+00
MO Center= -3.4D-01, 4.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.429361 6 C s 252 16.849361 10 C s
43 -15.587683 2 N s 111 14.130931 5 C s
165 -11.708929 7 C s 227 -8.545632 9 C s
72 8.344156 3 O s 223 -7.963541 9 C s
254 5.846605 10 C py 143 5.389344 6 C pz
Vector 196 Occ=0.000000D+00 E= 1.202854D+00
MO Center= 2.9D-01, -9.4D-05, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.926033 13 O s 314 -5.653342 12 O s
43 5.141551 2 N s 286 3.713401 11 N px
285 -3.617555 11 N s 288 -3.500585 11 N pz
227 2.991212 9 C s 339 -2.371886 13 O s
72 -2.223936 3 O s 112 2.134124 5 C px
Vector 197 Occ=0.000000D+00 E= 1.207573D+00
MO Center= -1.5D-01, -2.9D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.247764 9 C s 43 16.781284 2 N s
285 -11.909138 11 N s 223 -11.362560 9 C s
111 -10.745866 5 C s 14 -9.267664 1 O s
200 7.924627 8 C py 230 7.263559 9 C pz
72 -6.583274 3 O s 169 -6.303435 7 C s
Vector 198 Occ=0.000000D+00 E= 1.223154D+00
MO Center= 2.3D-01, 6.6D-01, 6.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -14.376604 9 C s 169 14.278040 7 C s
200 -9.804810 8 C py 194 -9.564505 8 C s
107 9.379528 5 C s 285 7.515350 11 N s
72 -7.345121 3 O s 230 -6.449797 9 C pz
199 6.163388 8 C px 225 5.802612 9 C py
Vector 199 Occ=0.000000D+00 E= 1.230936D+00
MO Center= -8.3D-02, 2.6D-01, -1.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 17.435853 9 C s 223 16.279163 9 C s
169 -12.323868 7 C s 200 10.900695 8 C py
194 -10.352202 8 C s 43 8.174104 2 N s
172 -7.065056 7 C pz 111 -7.027141 5 C s
72 -6.635810 3 O s 199 -6.437630 8 C px
Vector 200 Occ=0.000000D+00 E= 1.243313D+00
MO Center= -2.2D-01, -6.5D-02, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.790760 5 C s 136 10.622282 6 C s
109 -10.449426 5 C py 252 -9.756886 10 C s
255 9.707410 10 C pz 253 9.296319 10 C px
72 8.677292 3 O s 165 -7.835050 7 C s
108 7.268016 5 C px 223 -6.305153 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252641D+00
MO Center= 4.6D-01, -9.5D-02, 5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.906596 12 O s 169 -6.831005 7 C s
343 -6.437748 13 O s 165 5.958031 7 C s
107 5.744346 5 C s 194 -5.719244 8 C s
223 5.683331 9 C s 136 -5.394363 6 C s
286 -4.424416 11 N px 227 3.904399 9 C s
Vector 202 Occ=0.000000D+00 E= 1.255443D+00
MO Center= -3.9D-01, 4.4D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 20.113252 5 C s 169 -13.532623 7 C s
194 -13.051273 8 C s 252 -8.671533 10 C s
227 8.613177 9 C s 223 7.571875 9 C s
138 7.502098 6 C py 72 7.442423 3 O s
165 6.958987 7 C s 200 6.669245 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289531D+00
MO Center= -1.2D-01, -5.8D-02, -7.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 14.238988 5 C s 43 -12.210947 2 N s
136 -12.235545 6 C s 14 10.756056 1 O s
252 10.380605 10 C s 223 -8.242680 9 C s
10 -7.850253 1 O s 111 7.472319 5 C s
165 6.635069 7 C s 339 6.461592 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293222D+00
MO Center= 1.9D-01, -1.6D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -11.786350 5 C s 136 11.659875 6 C s
43 11.443688 2 N s 252 -10.129800 10 C s
14 -9.717910 1 O s 111 -9.409217 5 C s
165 -7.607588 7 C s 10 7.092892 1 O s
223 6.915536 9 C s 310 -6.906396 12 O s
Vector 205 Occ=0.000000D+00 E= 1.304096D+00
MO Center= 4.2D-02, 2.1D-01, 8.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.921508 7 C s 252 -10.298332 10 C s
111 10.123523 5 C s 139 -9.642633 6 C pz
108 8.551731 5 C px 168 -7.973041 7 C pz
368 -7.720304 14 O s 196 7.493900 8 C py
110 7.388249 5 C pz 109 -7.272373 5 C py
Vector 206 Occ=0.000000D+00 E= 1.312739D+00
MO Center= -5.5D-01, 3.1D-01, -5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.237858 13 O s 314 -1.915912 12 O s
286 1.673695 11 N px 43 -1.456395 2 N s
180 1.280615 7 C dxy 108 -1.194129 5 C px
310 1.098828 12 O s 252 1.073928 10 C s
183 -1.057062 7 C dyz 114 -1.034682 5 C pz
Vector 207 Occ=0.000000D+00 E= 1.318867D+00
MO Center= -2.1D-01, 2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.241270 11 N s 43 8.376646 2 N s
111 -7.801496 5 C s 368 5.893320 14 O s
136 4.887260 6 C s 169 4.762111 7 C s
197 -4.527621 8 C pz 165 -4.429553 7 C s
314 -4.246872 12 O s 194 -4.181626 8 C s
Vector 208 Occ=0.000000D+00 E= 1.322839D+00
MO Center= -3.0D-01, 1.4D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.989623 5 C s 252 -18.773656 10 C s
136 -13.144286 6 C s 223 11.991629 9 C s
226 -9.977065 9 C pz 227 9.006069 9 C s
255 -8.759955 10 C pz 194 8.155597 8 C s
254 -8.179607 10 C py 224 -6.225097 9 C px
Vector 209 Occ=0.000000D+00 E= 1.338921D+00
MO Center= -9.6D-01, 3.2D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.173892 6 C s 285 11.712048 11 N s
165 -9.482470 7 C s 252 -7.987548 10 C s
139 7.295701 6 C pz 109 7.185661 5 C py
168 6.820405 7 C pz 43 -6.485957 2 N s
169 6.084882 7 C s 255 -5.976047 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349412D+00
MO Center= -5.1D-01, 2.6D-01, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.910184 9 C s 194 -7.891960 8 C s
39 -7.409121 2 N s 252 -7.159297 10 C s
169 -6.475249 7 C s 109 -5.541525 5 C py
196 4.425683 8 C py 219 -4.147162 9 C s
225 4.137895 9 C py 41 -4.069485 2 N py
Vector 211 Occ=0.000000D+00 E= 1.375412D+00
MO Center= -9.5D-01, 1.3D+00, -5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.426891 10 C s 194 18.418227 8 C s
223 -17.700985 9 C s 107 -14.572392 5 C s
227 12.107751 9 C s 165 -11.575640 7 C s
111 -11.105853 5 C s 197 -6.848013 8 C pz
142 -6.301949 6 C py 200 6.147250 8 C py
Vector 212 Occ=0.000000D+00 E= 1.378574D+00
MO Center= 6.3D-02, 2.3D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.302755 10 C s 165 10.198038 7 C s
111 10.065032 5 C s 107 -8.289749 5 C s
169 -7.796687 7 C s 109 7.757205 5 C py
194 -7.646888 8 C s 195 6.966070 8 C px
225 -6.809517 9 C py 196 -6.724853 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395478D+00
MO Center= 9.5D-02, -8.7D-02, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.214683 8 C s 196 -8.761276 8 C py
223 -8.348142 9 C s 225 -7.903914 9 C py
136 7.861282 6 C s 252 -6.701126 10 C s
111 -6.555591 5 C s 169 6.185265 7 C s
368 5.226730 14 O s 165 -5.029954 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399428D+00
MO Center= -5.2D-03, -2.1D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.026018 9 C s 196 4.917227 8 C py
225 4.778006 9 C py 194 -4.591058 8 C s
111 3.490575 5 C s 169 -3.048207 7 C s
107 2.589831 5 C s 197 2.372546 8 C pz
168 -2.227681 7 C pz 368 -2.122259 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413287D+00
MO Center= -1.2D-01, -1.6D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.365999 6 C s 165 -1.318518 7 C s
154 1.216194 6 C dyz 122 -1.139068 5 C dxy
151 -1.074690 6 C dxy 197 -1.054554 8 C pz
137 1.042642 6 C px 314 0.956662 12 O s
224 -0.915170 9 C px 282 -0.896618 11 N px
Vector 216 Occ=0.000000D+00 E= 1.430303D+00
MO Center= 2.2D-01, 8.1D-01, 7.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.536464 7 C s 136 -15.304166 6 C s
194 -11.694091 8 C s 285 9.112298 11 N s
168 -7.274071 7 C pz 139 -6.738154 6 C pz
196 6.692400 8 C py 111 -6.463567 5 C s
227 5.679198 9 C s 225 5.595562 9 C py
Vector 217 Occ=0.000000D+00 E= 1.446743D+00
MO Center= 6.1D-02, 4.8D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -26.068894 9 C s 136 24.863784 6 C s
252 24.238858 10 C s 165 -21.283596 7 C s
194 20.767874 8 C s 107 -19.816946 5 C s
169 -9.576715 7 C s 167 8.337751 7 C py
109 -7.960251 5 C py 39 -7.777605 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463857D+00
MO Center= 1.1D+00, -3.0D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.465124 6 C s 194 5.401936 8 C s
223 -4.972009 9 C s 252 4.505451 10 C s
165 -4.318275 7 C s 111 3.997177 5 C s
169 -2.459618 7 C s 285 -2.357713 11 N s
39 -2.339975 2 N s 167 1.754446 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475057D+00
MO Center= -5.2D-01, 7.1D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.729888 5 C s 107 9.677094 5 C s
169 -7.998057 7 C s 165 6.790602 7 C s
171 6.425707 7 C py 138 6.106130 6 C py
196 -5.994457 8 C py 109 5.312482 5 C py
168 4.746470 7 C pz 225 -4.717510 9 C py
Vector 220 Occ=0.000000D+00 E= 1.509851D+00
MO Center= 4.3D-01, -3.7D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.223263 7 C s 165 -6.524875 7 C s
227 -5.171738 9 C s 136 4.829889 6 C s
111 -4.540844 5 C s 194 4.460498 8 C s
223 -3.879595 9 C s 229 -3.727494 9 C py
107 -3.686169 5 C s 258 3.524694 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513771D+00
MO Center= -3.0D-01, -2.5D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.510544 7 C s 165 -12.923829 7 C s
194 10.471580 8 C s 227 -10.095520 9 C s
136 9.952633 6 C s 223 -9.164151 9 C s
111 -6.757470 5 C s 258 6.438891 10 C py
107 -6.310325 5 C s 229 -6.213285 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534244D+00
MO Center= -5.1D-01, 1.4D-01, -5.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.946285 5 C s 165 -14.060565 7 C s
194 12.234054 8 C s 136 12.163258 6 C s
169 -10.521221 7 C s 252 10.265439 10 C s
227 -9.081643 9 C s 142 8.021131 6 C py
223 -7.466741 9 C s 368 6.340746 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564298D+00
MO Center= -3.9D-01, 3.7D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.401045 5 C s 281 -7.121605 11 N s
107 6.861622 5 C s 194 6.440933 8 C s
223 -6.108515 9 C s 43 -5.809337 2 N s
227 -5.779139 9 C s 368 5.712125 14 O s
197 -5.609796 8 C pz 226 5.549010 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.567140D+00
MO Center= -3.6D-01, -1.0D-01, -5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.719873 5 C s 107 3.685771 5 C s
281 -3.046378 11 N s 227 -2.897489 9 C s
43 -2.725797 2 N s 194 2.546033 8 C s
197 -2.521780 8 C pz 226 2.532217 9 C pz
368 2.320672 14 O s 223 -2.016519 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599685D+00
MO Center= -5.7D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.736428 9 C s 107 8.441160 5 C s
111 6.541802 5 C s 136 -6.032755 6 C s
194 -4.669409 8 C s 165 4.633421 7 C s
42 -3.768254 2 N pz 39 -3.382824 2 N s
167 -3.288743 7 C py 43 -3.264741 2 N s
Vector 226 Occ=0.000000D+00 E= 1.613248D+00
MO Center= -2.1D+00, -7.8D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.913812 3 O dxy 87 -0.810491 3 O dzz
84 0.670994 3 O dxz 95 0.570167 4 H px
42 0.511991 2 N pz 82 0.510156 3 O dxx
25 0.506439 1 O dxy 40 -0.489325 2 N px
97 -0.427683 4 H pz 44 0.413308 2 N px
Vector 227 Occ=0.000000D+00 E= 1.638159D+00
MO Center= 1.9D-01, 2.1D-01, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.013598 9 C s 227 -10.742937 9 C s
252 -8.236093 10 C s 200 -6.339084 8 C py
111 6.083409 5 C s 136 -5.848087 6 C s
169 5.286250 7 C s 172 5.254104 7 C pz
39 5.158075 2 N s 110 5.048999 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.647119D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.179036 7 C s 223 13.272829 9 C s
252 -10.343855 10 C s 136 -8.932751 6 C s
281 8.913973 11 N s 197 8.111921 8 C pz
194 -7.795870 8 C s 169 -7.406613 7 C s
368 -6.877976 14 O s 224 -6.291570 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668192D+00
MO Center= -1.8D-01, -2.7D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.803435 11 N s 111 8.957520 5 C s
165 8.325573 7 C s 194 -8.019756 8 C s
224 -7.035416 9 C px 226 -7.041434 9 C pz
197 6.874408 8 C pz 41 -6.760148 2 N py
108 -6.363594 5 C px 109 5.679462 5 C py
Vector 230 Occ=0.000000D+00 E= 1.703741D+00
MO Center= -1.1D+00, -5.1D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.725508 10 C s 111 8.622413 5 C s
223 7.584432 9 C s 109 -6.770516 5 C py
281 6.238578 11 N s 136 5.496650 6 C s
43 -4.642986 2 N s 169 -4.450066 7 C s
41 3.930617 2 N py 285 -3.573718 11 N s
Vector 231 Occ=0.000000D+00 E= 1.710959D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.499635 13 O s 282 3.280431 11 N px
310 -3.142017 12 O s 284 -2.803902 11 N pz
283 1.994234 11 N py 136 -1.349866 6 C s
165 1.248506 7 C s 224 -1.238356 9 C px
311 1.230553 12 O px 109 1.167225 5 C py
Vector 232 Occ=0.000000D+00 E= 1.734288D+00
MO Center= 7.4D-01, -4.2D-01, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.147844 9 C s 281 6.907823 11 N s
39 -6.039807 2 N s 226 -4.951115 9 C pz
110 -4.660975 5 C pz 108 -4.397468 5 C px
194 -3.821811 8 C s 41 -3.712697 2 N py
252 -3.688016 10 C s 196 -3.489306 8 C py
Vector 233 Occ=0.000000D+00 E= 1.752113D+00
MO Center= 9.8D-01, -4.6D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.528538 8 C s 225 -5.887253 9 C py
226 -4.499563 9 C pz 196 -4.439039 8 C py
255 -4.459479 10 C pz 223 -3.885675 9 C s
253 -3.654250 10 C px 165 -3.125610 7 C s
109 2.741609 5 C py 227 -2.687232 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759581D+00
MO Center= 5.3D-01, 2.9D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.890932 8 C s 225 -4.224225 9 C py
226 -3.454519 9 C pz 223 -3.410199 9 C s
196 -3.339869 8 C py 255 -3.030940 10 C pz
165 -2.924155 7 C s 253 -2.343656 10 C px
169 2.118265 7 C s 39 -2.107042 2 N s
Vector 235 Occ=0.000000D+00 E= 1.797522D+00
MO Center= 5.2D-01, -3.4D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.480063 2 N s 252 11.987235 10 C s
107 -9.451216 5 C s 223 -8.078344 9 C s
194 7.709672 8 C s 109 6.948464 5 C py
197 -6.804431 8 C pz 224 6.828017 9 C px
226 6.672796 9 C pz 42 5.642824 2 N pz
Vector 236 Occ=0.000000D+00 E= 1.800417D+00
MO Center= -2.8D-01, 6.6D-03, -3.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.185701 11 N s 223 9.679112 9 C s
252 -8.555096 10 C s 285 -7.182955 11 N s
39 -6.562956 2 N s 224 -5.823391 9 C px
109 -5.455676 5 C py 226 -5.371301 9 C pz
225 4.269490 9 C py 194 -4.159830 8 C s
Vector 237 Occ=0.000000D+00 E= 1.839271D+00
MO Center= 9.6D-02, -1.8D-01, 1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.343191 10 C s 39 13.400868 2 N s
225 -9.972080 9 C py 255 -8.436284 10 C pz
226 -7.574471 9 C pz 223 7.385978 9 C s
110 7.013113 5 C pz 109 6.431254 5 C py
253 -4.952414 10 C px 42 4.742363 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847061D+00
MO Center= -5.9D-03, 1.1D-01, 6.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.860787 2 N s 285 6.231397 11 N s
252 -5.157522 10 C s 165 4.812286 7 C s
136 -4.295134 6 C s 110 4.054289 5 C pz
227 -3.917910 9 C s 197 2.857475 8 C pz
368 -2.770682 14 O s 139 -2.734605 6 C pz
Vector 239 Occ=0.000000D+00 E= 1.889408D+00
MO Center= 1.1D-02, 7.0D-01, 4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.659349 10 C s 136 8.295170 6 C s
107 -7.848144 5 C s 165 -7.854175 7 C s
223 -7.275442 9 C s 39 4.485211 2 N s
197 -3.999472 8 C pz 194 3.775553 8 C s
368 3.349772 14 O s 254 3.326222 10 C py
Vector 240 Occ=0.000000D+00 E= 1.912266D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.926010 5 C dxy 53 0.913105 2 N dxx
86 0.845451 3 O dyz 58 -0.769696 2 N dzz
83 -0.676070 3 O dxy 82 0.629680 3 O dxx
123 0.605969 5 C dxz 69 0.592063 3 O px
151 0.554492 6 C dxy 28 -0.499616 1 O dyz
Vector 241 Occ=0.000000D+00 E= 1.917901D+00
MO Center= -9.4D-01, -7.9D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.290163 2 N s 111 8.842041 5 C s
107 -7.577499 5 C s 252 6.251193 10 C s
169 -4.819355 7 C s 136 4.641097 6 C s
122 4.268891 5 C dxy 35 -3.968590 2 N s
226 3.905376 9 C pz 138 -3.469783 6 C py
Vector 242 Occ=0.000000D+00 E= 1.952200D+00
MO Center= 8.1D-01, 3.9D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 0.901606 11 N dxx 252 -0.868868 10 C s
299 0.831763 11 N dyz 213 -0.816197 8 C dzz
326 0.751759 12 O dxz 111 -0.704195 5 C s
383 0.690335 14 O dxy 355 -0.686231 13 O dxz
387 -0.669343 14 O dzz 369 -0.639929 14 O px
Vector 243 Occ=0.000000D+00 E= 1.991094D+00
MO Center= 3.6D-01, 7.0D-01, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.315854 7 C s 252 8.316288 10 C s
136 7.796038 6 C s 107 -7.019104 5 C s
281 6.099282 11 N s 223 -6.059848 9 C s
211 4.314686 8 C dyy 190 4.227390 8 C s
219 -4.178733 9 C s 197 -4.150603 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.059619D+00
MO Center= -6.4D-01, -2.9D-01, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.090052 2 N s 252 -7.216529 10 C s
111 6.969021 5 C s 68 -4.759358 3 O s
110 4.136944 5 C pz 43 -3.660029 2 N s
41 3.605664 2 N py 108 3.383819 5 C px
281 -3.354186 11 N s 223 3.234354 9 C s
Vector 245 Occ=0.000000D+00 E= 2.080497D+00
MO Center= -1.2D+00, -8.8D-01, -2.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.493688 2 N dxy 25 1.343448 1 O dxy
57 -1.145737 2 N dyz 125 1.017480 5 C dyz
121 0.892328 5 C dxx 28 -0.799247 1 O dyz
11 0.740447 1 O px 26 0.695852 1 O dxz
269 -0.695717 10 C dyy 55 0.666716 2 N dxz
Vector 246 Occ=0.000000D+00 E= 2.083844D+00
MO Center= 1.1D-01, -8.6D-02, 8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.163522 10 C dyy 409 -5.099019 17 H s
169 4.199336 7 C s 126 -3.776917 5 C dzz
248 3.467437 10 C s 111 -3.243100 5 C s
123 -2.906034 5 C dxz 103 -2.885013 5 C s
125 -2.870422 5 C dyz 42 2.487960 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.114960D+00
MO Center= -5.2D-01, 4.3D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.151371 15 H s 223 6.355888 9 C s
132 -6.295856 6 C s 182 5.680423 7 C dyy
281 5.527888 11 N s 399 -5.495517 16 H s
152 -5.372146 6 C dxz 150 -4.762460 6 C dxx
161 4.751002 7 C s 151 4.719478 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148769D+00
MO Center= 1.1D+00, -7.6D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.532635 11 N dyz 325 -1.213129 12 O dxy
296 -1.196823 11 N dxy 237 1.171380 9 C dxx
295 1.135157 11 N dxx 339 -1.070595 13 O s
310 1.036472 12 O s 209 -1.023954 8 C dxy
241 1.008206 9 C dyz 267 0.862576 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.177047D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.284793 11 N dxy 326 1.220041 12 O dxz
297 1.119414 11 N dxz 300 -1.088159 11 N dzz
209 -0.977365 8 C dxy 325 0.911731 12 O dxy
241 0.890124 9 C dyz 295 0.869328 11 N dxx
238 -0.823192 9 C dxy 356 0.779176 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199689D+00
MO Center= 6.4D-01, -4.7D-01, 5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.149222 11 N s 252 4.887760 10 C s
285 3.823128 11 N s 89 -3.493632 4 H s
68 3.444351 3 O s 295 -3.435256 11 N dxx
230 -3.208097 9 C pz 298 -3.215285 11 N dyy
228 -3.102713 9 C px 269 -3.019090 10 C dyy
Vector 251 Occ=0.000000D+00 E= 2.202924D+00
MO Center= 2.6D-01, -1.6D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.296982 2 N s 111 6.809573 5 C s
252 -6.341140 10 C s 223 4.719056 9 C s
409 -4.678712 17 H s 110 4.607794 5 C pz
281 4.567835 11 N s 43 -3.953696 2 N s
269 3.961258 10 C dyy 125 -3.800086 5 C dyz
Vector 252 Occ=0.000000D+00 E= 2.234816D+00
MO Center= -1.1D+00, 3.2D-02, -1.4D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.710257 3 O s 89 -6.639811 4 H s
39 -6.127125 2 N s 285 -3.916083 11 N s
194 -3.278927 8 C s 70 -3.161744 3 O py
107 3.146416 5 C s 225 3.137345 9 C py
409 -3.019298 17 H s 223 2.992378 9 C s
Vector 253 Occ=0.000000D+00 E= 2.343036D+00
MO Center= -9.1D-01, 2.8D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.889802 3 O s 111 8.577208 5 C s
252 7.713387 10 C s 165 -6.994443 7 C s
389 6.882620 15 H s 399 -6.724926 16 H s
182 6.607549 7 C dyy 72 -5.504697 3 O s
169 -4.778417 7 C s 152 -4.669580 6 C dxz
Vector 254 Occ=0.000000D+00 E= 2.407120D+00
MO Center= -7.0D-01, -4.6D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.055844 5 C s 136 -7.147039 6 C s
227 -7.116835 9 C s 39 6.656438 2 N s
10 -6.342024 1 O s 109 6.071753 5 C py
41 -5.516906 2 N py 165 5.330912 7 C s
154 -4.219145 6 C dyz 399 4.084585 16 H s
Vector 255 Occ=0.000000D+00 E= 2.428464D+00
MO Center= -8.3D-02, -1.0D+00, -8.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.758104 5 C s 10 7.258086 1 O s
339 5.436877 13 O s 169 -4.180158 7 C s
41 4.111580 2 N py 227 -3.530994 9 C s
12 3.412555 1 O py 252 -3.142352 10 C s
43 3.110412 2 N s 284 -3.057753 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.433284D+00
MO Center= 1.1D+00, -6.6D-01, 4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.413666 12 O s 111 5.940161 5 C s
10 4.867598 1 O s 282 -4.653739 11 N px
311 -3.515360 12 O px 227 -3.404529 9 C s
339 -3.063093 13 O s 41 2.759558 2 N py
169 -2.578672 7 C s 252 -2.372033 10 C s
Vector 257 Occ=0.000000D+00 E= 2.501461D+00
MO Center= -1.6D-01, 3.8D-01, 6.4D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.791127 9 C s 212 3.843420 8 C dyz
136 -3.346508 6 C s 368 -3.047215 14 O s
125 -2.850317 5 C dyz 248 -2.740758 10 C s
165 2.641439 7 C s 154 -2.438242 6 C dyz
227 -2.421700 9 C s 209 2.347045 8 C dxy
Vector 258 Occ=0.000000D+00 E= 2.512262D+00
MO Center= 3.5D-01, 3.7D-01, 6.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.798226 14 O s 136 -5.713774 6 C s
107 5.208470 5 C s 169 -5.154057 7 C s
194 -4.412349 8 C s 389 -4.108378 15 H s
154 -4.084167 6 C dyz 165 4.046072 7 C s
399 3.604673 16 H s 111 3.433722 5 C s
Vector 259 Occ=0.000000D+00 E= 2.522705D+00
MO Center= 2.5D-01, -4.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.703155 11 N s 223 -6.481717 9 C s
169 5.315837 7 C s 339 5.227099 13 O s
111 -5.172607 5 C s 310 5.195281 12 O s
368 5.130346 14 O s 136 4.696882 6 C s
165 -4.445104 7 C s 281 -4.418735 11 N s
Vector 260 Occ=0.000000D+00 E= 2.535676D+00
MO Center= 1.8D-01, 2.9D-01, 4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.924478 13 O s 310 -3.346534 12 O s
282 2.889937 11 N px 284 -2.251892 11 N pz
165 -1.711969 7 C s 311 1.719274 12 O px
169 1.679872 7 C s 342 -1.597345 13 O pz
283 1.384071 11 N py 111 -1.287382 5 C s
Vector 261 Occ=0.000000D+00 E= 2.540480D+00
MO Center= 3.2D-02, 9.2D-01, 4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.970112 7 C s 169 -6.870265 7 C s
368 -6.514799 14 O s 197 5.117704 8 C pz
281 4.595981 11 N s 111 4.037932 5 C s
72 3.711939 3 O s 154 -3.640301 6 C dyz
182 -3.636615 7 C dyy 210 3.550502 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.577776D+00
MO Center= 5.2D-01, -3.0D-01, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.919369 11 N s 368 -5.722714 14 O s
223 4.537272 9 C s 230 -3.815435 9 C pz
409 3.670433 17 H s 228 -3.566287 9 C px
190 3.522037 8 C s 339 3.236034 13 O s
197 3.067403 8 C pz 269 -2.879260 10 C dyy
Vector 263 Occ=0.000000D+00 E= 2.591545D+00
MO Center= 4.7D-01, -7.6D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.934502 5 C s 223 -7.740164 9 C s
252 7.441787 10 C s 285 -5.926024 11 N s
169 -5.205133 7 C s 269 -4.678327 10 C dyy
409 4.350943 17 H s 123 3.719278 5 C dxz
39 -3.641142 2 N s 248 -3.449519 10 C s
Vector 264 Occ=0.000000D+00 E= 2.655797D+00
MO Center= -1.7D+00, 1.3D-01, -2.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.561273 3 O s 43 7.225397 2 N s
136 -7.149449 6 C s 39 6.450576 2 N s
227 6.059149 9 C s 165 5.991539 7 C s
223 5.667274 9 C s 399 5.074502 16 H s
182 -4.397801 7 C dyy 111 -3.698223 5 C s
Vector 265 Occ=0.000000D+00 E= 2.700845D+00
MO Center= -7.0D-01, 1.3D+00, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.830873 7 C px 104 -0.703104 5 C px
164 -0.626940 7 C pz 158 -0.618790 7 C px
133 0.593426 6 C px 106 0.533593 5 C pz
100 0.489856 5 C px 160 0.464659 7 C pz
135 -0.455314 6 C pz 129 -0.448976 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730723D+00
MO Center= -6.5D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.888129 6 C px 314 0.827254 12 O s
310 0.765081 12 O s 249 -0.725867 10 C px
135 -0.670971 6 C pz 129 -0.626274 6 C px
339 -0.625370 13 O s 282 -0.589632 11 N px
104 0.564536 5 C px 251 0.551893 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.775181D+00
MO Center= 7.5D-02, 3.4D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.934768 8 C px 343 0.709960 13 O s
193 -0.704200 8 C pz 104 -0.679656 5 C px
187 -0.627139 8 C px 220 0.612145 9 C px
112 0.602857 5 C px 249 -0.585689 10 C px
106 0.505213 5 C pz 257 -0.502838 10 C px
Vector 268 Occ=0.000000D+00 E= 2.826824D+00
MO Center= 3.7D-01, 4.3D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.687674 12 O s 343 -1.370004 13 O s
286 -1.320925 11 N px 288 1.079065 11 N pz
220 -0.888361 9 C px 39 -0.816015 2 N s
191 0.760772 8 C px 287 -0.683358 11 N py
222 0.668325 9 C pz 225 0.659124 9 C py
Vector 269 Occ=0.000000D+00 E= 2.840580D+00
MO Center= -8.0D-01, 9.3D-01, -5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.465838 2 N s 227 -6.082986 9 C s
389 -4.711661 15 H s 111 4.044264 5 C s
110 3.705744 5 C pz 223 -3.314308 9 C s
136 -3.282293 6 C s 196 -2.884407 8 C py
194 2.855953 8 C s 200 -2.763842 8 C py
Vector 270 Occ=0.000000D+00 E= 2.905679D+00
MO Center= -7.3D-02, 1.7D-01, -3.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.865977 10 C s 227 7.275295 9 C s
223 -5.527994 9 C s 254 5.491531 10 C py
14 -4.892515 1 O s 409 4.486298 17 H s
165 4.314354 7 C s 200 4.057841 8 C py
169 -3.813012 7 C s 45 -3.549889 2 N py
Vector 271 Occ=0.000000D+00 E= 2.915378D+00
MO Center= -5.8D-01, 1.2D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.846041 7 C s 252 6.608530 10 C s
39 -5.657133 2 N s 111 -4.173811 5 C s
110 -4.043652 5 C pz 399 3.814111 16 H s
227 -3.279878 9 C s 254 3.204939 10 C py
72 -2.904715 3 O s 167 -2.907203 7 C py
Vector 272 Occ=0.000000D+00 E= 2.977968D+00
MO Center= -2.4D-01, 5.3D-01, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.006124 12 O s 339 1.001139 13 O s
282 0.922529 11 N px 343 0.766023 13 O s
284 -0.696790 11 N pz 314 -0.627210 12 O s
220 -0.612128 9 C px 133 0.597714 6 C px
162 -0.598878 7 C px 249 0.591049 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983973D+00
MO Center= -3.7D-01, 8.3D-01, -4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.412099 12 O s 111 0.789175 5 C s
227 -0.681975 9 C s 285 -0.656951 11 N s
343 -0.648024 13 O s 288 0.564752 11 N pz
286 -0.534364 11 N px 282 -0.519060 11 N px
145 0.459385 6 C dxy 287 -0.459345 11 N py
Vector 274 Occ=0.000000D+00 E= 3.055286D+00
MO Center= -3.1D-01, 6.6D-01, -4.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.647888 2 N s 72 -4.662293 3 O s
68 4.561420 3 O s 169 4.160775 7 C s
111 -4.048790 5 C s 165 -3.596717 7 C s
136 2.445565 6 C s 310 -2.078719 12 O s
339 -1.991541 13 O s 14 -1.967548 1 O s
Vector 275 Occ=0.000000D+00 E= 3.071961D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.137270 13 O s 314 -1.523851 12 O s
286 1.193147 11 N px 339 -1.177928 13 O s
111 0.949634 5 C s 310 0.846812 12 O s
288 -0.804949 11 N pz 220 0.701357 9 C px
224 -0.613659 9 C px 222 -0.586023 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.107008D+00
MO Center= -5.3D-01, 3.2D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.352020 2 N s 72 -4.783582 3 O s
14 -4.595361 1 O s 68 4.255957 3 O s
111 -4.191624 5 C s 368 3.426110 14 O s
10 3.336048 1 O s 107 3.207183 5 C s
285 -3.153101 11 N s 194 2.601209 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135113D+00
MO Center= -6.3D-01, -1.1D+00, -1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.366024 1 O s 10 -10.528345 1 O s
227 -10.424990 9 C s 72 -7.393697 3 O s
45 7.344879 2 N py 43 -6.794317 2 N s
68 5.906204 3 O s 169 5.635999 7 C s
200 -4.801404 8 C py 111 4.330467 5 C s
Vector 278 Occ=0.000000D+00 E= 3.143169D+00
MO Center= 2.9D-01, -7.0D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.405767 5 C s 227 -9.838086 9 C s
72 7.793724 3 O s 339 -7.149387 13 O s
343 6.821584 13 O s 285 -6.716041 11 N s
68 -6.680910 3 O s 14 -5.365807 1 O s
310 -4.892596 12 O s 169 -4.827547 7 C s
Vector 279 Occ=0.000000D+00 E= 3.145966D+00
MO Center= 2.1D+00, -9.4D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.432254 12 O s 343 -10.511332 13 O s
310 -9.712245 12 O s 339 7.470751 13 O s
286 -6.287996 11 N px 288 4.364029 11 N pz
287 -2.834668 11 N py 324 2.452360 12 O dxx
327 2.421361 12 O dyy 329 2.411785 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176386D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 14.980363 14 O s 252 13.731716 10 C s
165 -13.395089 7 C s 223 -12.598857 9 C s
136 9.567023 6 C s 197 -7.107563 8 C pz
107 -6.806276 5 C s 194 6.736447 8 C s
254 5.394224 10 C py 43 -5.054589 2 N s
Vector 281 Occ=0.000000D+00 E= 3.200762D+00
MO Center= -3.0D-01, 6.9D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.475773 9 C s 43 5.498477 2 N s
136 -4.629960 6 C s 72 -3.715693 3 O s
111 -3.318439 5 C s 169 3.025059 7 C s
254 -2.531375 10 C py 110 2.336418 5 C pz
39 2.227389 2 N s 165 -2.125777 7 C s
Vector 282 Occ=0.000000D+00 E= 3.206933D+00
MO Center= -1.5D-01, 1.9D-01, -8.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.736676 13 O s 310 1.588950 12 O s
343 0.932047 13 O s 314 -0.781587 12 O s
261 0.768727 10 C dxy 282 -0.718418 11 N px
252 -0.686797 10 C s 267 -0.605750 10 C dxy
226 -0.532273 9 C pz 284 0.483674 11 N pz
Vector 283 Occ=0.000000D+00 E= 3.225406D+00
MO Center= -3.5D-01, 2.7D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.255902 1 O s 169 -5.178697 7 C s
111 4.531441 5 C s 10 -3.574409 1 O s
43 -3.474273 2 N s 45 3.244933 2 N py
227 2.777454 9 C s 230 2.685480 9 C pz
368 2.670498 14 O s 200 2.578087 8 C py
Vector 284 Occ=0.000000D+00 E= 3.231141D+00
MO Center= -7.1D-02, 4.9D-01, 1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.578116 2 N s 285 5.421444 11 N s
111 -5.335036 5 C s 252 -4.868316 10 C s
368 4.648633 14 O s 223 -4.465057 9 C s
169 4.052827 7 C s 14 -3.843446 1 O s
39 3.371146 2 N s 194 3.296261 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233846D+00
MO Center= -1.6D-01, 5.0D-01, 5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.909153 5 C s 43 -4.836479 2 N s
169 -3.907531 7 C s 285 -3.878357 11 N s
223 3.400005 9 C s 368 -3.356269 14 O s
252 3.033197 10 C s 310 -3.034987 12 O s
14 3.007441 1 O s 10 -2.413932 1 O s
Vector 286 Occ=0.000000D+00 E= 3.251728D+00
MO Center= -6.0D-01, 5.1D-01, -5.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.018074 5 C s 227 -8.151484 9 C s
169 -7.750442 7 C s 43 -6.177820 2 N s
142 5.075212 6 C py 72 4.992763 3 O s
194 4.897765 8 C s 68 -4.813625 3 O s
39 3.647254 2 N s 172 3.537637 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277504D+00
MO Center= -3.4D-01, 9.8D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.322068 14 O s 136 1.949818 6 C s
223 -1.826118 9 C s 165 -1.736685 7 C s
39 1.495001 2 N s 197 -1.443625 8 C pz
43 -1.332524 2 N s 167 1.294431 7 C py
252 1.267492 10 C s 310 1.078973 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278530D+00
MO Center= -4.2D-01, 8.1D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.458921 14 O s 136 4.002262 6 C s
165 -3.684370 7 C s 223 -3.659971 9 C s
39 3.326080 2 N s 43 -2.971011 2 N s
252 2.884878 10 C s 197 -2.829128 8 C pz
167 2.676567 7 C py 72 2.336445 3 O s
Vector 289 Occ=0.000000D+00 E= 3.338539D+00
MO Center= -1.1D-01, 5.6D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.764493 6 C s 227 8.666749 9 C s
169 -7.911448 7 C s 252 -6.890755 10 C s
109 -4.917978 5 C py 200 4.394869 8 C py
167 4.204352 7 C py 229 4.172706 9 C py
138 -4.076410 6 C py 254 -3.799330 10 C py
Vector 290 Occ=0.000000D+00 E= 3.357629D+00
MO Center= -1.2D-01, 6.7D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.366308 5 C s 194 -4.450437 8 C s
252 -4.132692 10 C s 136 -3.984539 6 C s
223 3.206529 9 C s 165 3.039142 7 C s
254 -2.743399 10 C py 197 2.223918 8 C pz
167 -1.988640 7 C py 285 1.928493 11 N s
Vector 291 Occ=0.000000D+00 E= 3.357934D+00
MO Center= -9.2D-02, 4.1D-01, 9.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.242203 5 C s 194 -8.469418 8 C s
136 -8.096359 6 C s 252 -7.562916 10 C s
165 5.965609 7 C s 223 5.887872 9 C s
254 -4.566143 10 C py 167 -3.932095 7 C py
285 3.847072 11 N s 197 3.546193 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.392166D+00
MO Center= -3.9D-01, 6.4D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.396729 5 C s 227 -6.339083 9 C s
111 5.542301 5 C s 252 -4.932360 10 C s
165 4.867288 7 C s 109 -3.966076 5 C py
43 -3.763558 2 N s 142 3.262570 6 C py
108 3.204059 5 C px 255 3.170078 10 C pz
Vector 293 Occ=0.000000D+00 E= 3.406595D+00
MO Center= -1.1D-01, 8.0D-01, 3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.750179 8 C s 136 5.133735 6 C s
227 4.200784 9 C s 109 -3.986630 5 C py
107 -3.434973 5 C s 138 -3.157332 6 C py
111 -2.812280 5 C s 165 -2.674285 7 C s
230 2.626161 9 C pz 399 -2.444040 16 H s
Vector 294 Occ=0.000000D+00 E= 3.412154D+00
MO Center= -1.3D-01, 9.0D-01, 3.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.563184 13 O s 310 1.457457 12 O s
194 0.827434 8 C s 282 -0.697065 11 N px
122 -0.688584 5 C dxy 213 -0.675138 8 C dzz
206 -0.651445 8 C dyz 212 0.645183 8 C dyz
284 0.631092 11 N pz 202 -0.616867 8 C dxx
Vector 295 Occ=0.000000D+00 E= 3.419671D+00
MO Center= -1.4D-01, 4.4D-01, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.285931 12 O s 339 -2.173393 13 O s
282 -1.094875 11 N px 314 -1.084531 12 O s
343 1.002812 13 O s 209 -0.861180 8 C dxy
284 0.841978 11 N pz 238 -0.805809 9 C dxy
125 0.748175 5 C dyz 203 0.653063 8 C dxy
Vector 296 Occ=0.000000D+00 E= 3.430643D+00
MO Center= -4.5D-01, 9.2D-01, -9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.150173 7 C s 194 -4.665030 8 C s
252 -4.408953 10 C s 136 -4.301892 6 C s
223 4.227998 9 C s 167 -3.688865 7 C py
139 -3.335715 6 C pz 197 3.141052 8 C pz
39 3.057119 2 N s 110 2.609594 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485217D+00
MO Center= -7.3D-02, 7.2D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.466080 6 C s 165 -8.085389 7 C s
107 -7.955200 5 C s 223 -7.438845 9 C s
252 7.026130 10 C s 111 -5.659503 5 C s
109 -5.373764 5 C py 254 4.593969 10 C py
43 -4.364636 2 N s 110 -3.940833 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.487270D+00
MO Center= -2.1D-01, 5.5D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.999787 6 C s 310 -1.513061 12 O s
339 1.424494 13 O s 223 -1.176612 9 C s
165 -1.092479 7 C s 107 -1.018490 5 C s
241 0.995894 9 C dyz 109 -0.907955 5 C py
169 0.869749 7 C s 252 0.817613 10 C s
Vector 299 Occ=0.000000D+00 E= 3.499233D+00
MO Center= -4.0D-01, 6.6D-01, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.165087 12 O s 339 -2.086505 13 O s
282 -1.459559 11 N px 284 1.025076 11 N pz
314 -1.004282 12 O s 154 -0.995034 6 C dyz
343 0.879990 13 O s 122 0.849227 5 C dxy
123 0.696844 5 C dxz 151 0.685447 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.513234D+00
MO Center= -4.6D-01, 5.7D-01, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.936606 9 C s 169 7.681619 7 C s
200 -4.440002 8 C py 229 -4.218910 9 C py
136 3.557456 6 C s 41 3.443169 2 N py
125 3.254614 5 C dyz 224 3.258464 9 C px
154 3.160255 6 C dyz 170 3.169895 7 C px
Vector 301 Occ=0.000000D+00 E= 3.553887D+00
MO Center= -2.5D-01, 4.6D-01, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.402615 9 C s 194 7.877125 8 C s
165 -6.075865 7 C s 252 4.453093 10 C s
43 -4.267094 2 N s 197 -3.157327 8 C pz
255 2.972007 10 C pz 389 2.734419 15 H s
227 -2.642040 9 C s 132 -2.586586 6 C s
Vector 302 Occ=0.000000D+00 E= 3.569345D+00
MO Center= -8.6D-03, 2.7D-02, 3.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.272732 12 O s 343 -1.172232 13 O s
241 1.005036 9 C dyz 237 0.996653 9 C dxx
267 0.935439 10 C dxy 213 0.748763 8 C dzz
242 -0.716992 9 C dzz 231 -0.688986 9 C dxx
210 -0.685264 8 C dxz 270 -0.674977 10 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579217D+00
MO Center= -1.3D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.800373 10 C s 223 -8.424696 9 C s
107 -8.312953 5 C s 136 5.236294 6 C s
194 5.127442 8 C s 165 -4.543668 7 C s
196 -4.225138 8 C py 169 4.166391 7 C s
254 4.030839 10 C py 399 -3.624529 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608304D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.897780 4 H px 94 -0.682926 4 H pz
95 -0.519551 4 H px 228 0.428465 9 C px
97 0.395979 4 H pz 93 0.382167 4 H py
199 -0.305092 8 C px 286 -0.297609 11 N px
230 -0.277445 9 C pz 267 -0.276520 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614371D+00
MO Center= -2.3D-01, 5.4D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.965167 9 C dxy 266 0.960955 10 C dxx
125 0.922880 5 C dyz 194 -0.920092 8 C s
184 0.848145 7 C dzz 242 -0.819250 9 C dzz
151 -0.807458 6 C dxy 209 0.791856 8 C dxy
212 -0.772512 8 C dyz 225 0.704816 9 C py
Vector 306 Occ=0.000000D+00 E= 3.624007D+00
MO Center= 1.9D-01, 2.3D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.663814 8 C s 225 -6.473962 9 C py
165 -4.900424 7 C s 223 -4.735434 9 C s
196 -3.863034 8 C py 136 3.604801 6 C s
197 -3.166081 8 C pz 254 2.996522 10 C py
409 2.941470 17 H s 248 -2.754215 10 C s
Vector 307 Occ=0.000000D+00 E= 3.669049D+00
MO Center= -2.1D-01, 3.9D-01, -6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.875524 11 N s 111 -4.380934 5 C s
223 -3.024411 9 C s 252 2.813280 10 C s
110 -2.762467 5 C pz 107 -2.634657 5 C s
138 -2.535874 6 C py 270 -2.345304 10 C dyz
219 2.316204 9 C s 225 2.203112 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710293D+00
MO Center= -1.1D+00, -3.1D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.149083 2 N px 112 -1.055861 5 C px
38 -0.877157 2 N pz 114 0.855636 5 C pz
32 -0.840102 2 N px 339 0.819137 13 O s
267 -0.813387 10 C dxy 343 -0.811531 13 O s
44 0.764921 2 N px 286 -0.736180 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744413D+00
MO Center= -5.2D-01, 6.4D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.582184 10 C s 125 -2.891040 5 C dyz
138 -2.788095 6 C py 41 -2.503398 2 N py
107 -2.388571 5 C s 165 -2.350633 7 C s
180 2.221558 7 C dxy 197 -2.206228 8 C pz
270 2.070923 10 C dyz 110 -2.043649 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.807055D+00
MO Center= -2.8D-01, 6.6D-01, -5.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.213250 8 C s 223 17.550634 9 C s
107 17.440460 5 C s 136 -14.785000 6 C s
165 14.460955 7 C s 252 -14.160009 10 C s
167 -6.644619 7 C py 154 6.262156 6 C dyz
254 -6.172652 10 C py 197 6.040421 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.835044D+00
MO Center= -1.3D+00, 2.2D-01, -1.6D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.617120 7 C s 252 -7.421415 10 C s
136 -5.682771 6 C s 43 5.144120 2 N s
223 4.917189 9 C s 39 3.744302 2 N s
72 -2.942510 3 O s 226 -2.918972 9 C pz
194 -2.868879 8 C s 14 -2.808114 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843535D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.681356 15 H px 395 -0.578729 15 H px
402 0.549957 16 H px 394 -0.503630 15 H pz
397 0.445489 15 H pz 405 -0.442880 16 H px
404 -0.416421 16 H pz 150 -0.406110 6 C dxx
339 0.395288 13 O s 310 -0.388233 12 O s
Vector 313 Occ=0.000000D+00 E= 3.866446D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.857269 17 H px 415 -0.794117 17 H px
314 -0.700003 12 O s 267 -0.684818 10 C dxy
414 -0.644519 17 H pz 339 0.619061 13 O s
417 0.592022 17 H pz 261 0.577647 10 C dxy
286 0.573290 11 N px 282 0.567194 11 N px
Vector 314 Occ=0.000000D+00 E= 3.897367D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.697987 12 O s 343 -0.691721 13 O s
402 -0.669112 16 H px 405 0.616718 16 H px
392 0.556668 15 H px 395 -0.523499 15 H px
404 0.512806 16 H pz 180 -0.491006 7 C dxy
407 -0.479752 16 H pz 286 -0.462976 11 N px
Vector 315 Occ=0.000000D+00 E= 3.901527D+00
MO Center= -4.9D-01, 5.0D-01, -3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.391416 7 C s 252 -6.356481 10 C s
194 -5.475241 8 C s 223 5.422634 9 C s
107 4.819041 5 C s 136 -4.840926 6 C s
254 -2.676721 10 C py 285 2.322976 11 N s
226 -2.127745 9 C pz 210 -2.012656 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922453D+00
MO Center= -2.8D-01, 2.9D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.800145 10 C s 169 3.965979 7 C s
223 -3.757446 9 C s 136 -3.689589 6 C s
269 -3.525633 10 C dyy 409 3.295545 17 H s
109 3.016607 5 C py 248 -2.910983 10 C s
41 -2.873766 2 N py 132 2.816616 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954190D+00
MO Center= -6.1D-01, 6.8D-01, -4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.990398 6 C s 223 -4.523364 9 C s
389 4.217055 15 H s 132 -3.221069 6 C s
43 -3.169038 2 N s 151 2.728345 6 C dxy
154 2.732408 6 C dyz 125 2.434414 5 C dyz
150 -2.205905 6 C dxx 109 -2.148233 5 C py
Vector 318 Occ=0.000000D+00 E= 3.982972D+00
MO Center= -7.0D-01, -2.5D-02, -9.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.166683 6 C s 169 4.112392 7 C s
111 -3.778733 5 C s 165 -3.536602 7 C s
43 3.375725 2 N s 399 -2.477104 16 H s
107 -2.144933 5 C s 182 2.147785 7 C dyy
161 2.081042 7 C s 125 -1.841746 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.021671D+00
MO Center= -3.1D-01, 1.5D-01, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.913734 10 C s 107 8.167003 5 C s
136 -6.462536 6 C s 223 4.653246 9 C s
165 4.623071 7 C s 227 4.359238 9 C s
226 -4.124399 9 C pz 111 -3.482060 5 C s
248 3.085124 10 C s 255 -3.014390 10 C pz
Vector 320 Occ=0.000000D+00 E= 4.028665D+00
MO Center= -6.6D-01, 7.0D-01, -4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.017119 7 C s 136 -9.990820 6 C s
107 7.050218 5 C s 194 -6.851461 8 C s
223 5.522029 9 C s 182 -4.929649 7 C dyy
399 4.828003 16 H s 161 -4.557128 7 C s
132 4.083511 6 C s 252 -3.880106 10 C s
Vector 321 Occ=0.000000D+00 E= 4.069464D+00
MO Center= -9.5D-01, 5.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.045485 5 C s 252 -3.166994 10 C s
111 -2.384123 5 C s 136 -2.234824 6 C s
255 2.002792 10 C pz 126 -1.930974 5 C dzz
253 1.704872 10 C px 10 1.676346 1 O s
103 -1.646216 5 C s 90 1.624823 4 H s
Vector 322 Occ=0.000000D+00 E= 4.091319D+00
MO Center= -4.4D-02, 4.9D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.526533 10 C s 269 -4.076516 10 C dyy
248 -3.808880 10 C s 409 3.591542 17 H s
161 2.692526 7 C s 111 2.537425 5 C s
132 -2.454877 6 C s 194 2.372563 8 C s
169 -2.240993 7 C s 239 2.180730 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.118301D+00
MO Center= -5.3D-01, 3.0D-01, -5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.757833 6 C s 165 4.704993 7 C s
39 4.463147 2 N s 194 -4.345788 8 C s
248 3.693661 10 C s 132 3.445601 6 C s
190 3.405570 8 C s 409 -3.341454 17 H s
103 -3.159045 5 C s 161 -3.051980 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166538D+00
MO Center= 6.4D-02, 2.9D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.587910 9 C s 252 -5.058106 10 C s
227 -4.361172 9 C s 165 -4.043288 7 C s
154 -3.737190 6 C dyz 389 -3.582634 15 H s
399 3.321277 16 H s 169 3.297333 7 C s
151 -3.122626 6 C dxy 136 2.982536 6 C s
Vector 325 Occ=0.000000D+00 E= 4.195044D+00
MO Center= 1.4D+00, -6.8D-01, 1.4D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.974964 5 C s 165 -1.860532 7 C s
168 1.731235 7 C pz 139 1.708547 6 C pz
314 -1.655760 12 O s 278 1.538014 11 N px
196 -1.515512 8 C py 138 1.507765 6 C py
343 1.479550 13 O s 339 1.452220 13 O s
Vector 326 Occ=0.000000D+00 E= 4.197083D+00
MO Center= -8.3D-01, 1.1D+00, -4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.770184 7 C s 168 -4.834309 7 C pz
139 -4.563202 6 C pz 107 -4.277397 5 C s
196 3.930767 8 C py 138 -3.596759 6 C py
109 -3.429106 5 C py 108 3.037728 5 C px
166 -2.849326 7 C px 136 -2.743587 6 C s
Vector 327 Occ=0.000000D+00 E= 4.231060D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.039947 5 C s 169 -5.879323 7 C s
136 5.236439 6 C s 107 -4.111079 5 C s
125 -3.799168 5 C dyz 122 -3.327743 5 C dxy
109 -2.996383 5 C py 154 -2.692177 6 C dyz
399 -2.530196 16 H s 72 2.119207 3 O s
Vector 328 Occ=0.000000D+00 E= 4.348255D+00
MO Center= -4.1D-01, -3.7D-01, -7.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -6.008881 10 C pz 109 5.820722 5 C py
225 -5.193720 9 C py 253 -4.989285 10 C px
138 4.877597 6 C py 226 -4.802269 9 C pz
169 4.603041 7 C s 139 4.408706 6 C pz
168 4.365058 7 C pz 196 -4.250268 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365406D+00
MO Center= -4.5D-02, 6.6D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.535588 9 C dyz 223 -6.891352 9 C s
194 6.469579 8 C s 209 5.120008 8 C dxy
132 -4.969287 6 C s 268 -4.883532 10 C dxz
252 4.768206 10 C s 181 4.549165 7 C dxz
122 -4.465509 5 C dxy 136 4.448050 6 C s
Vector 330 Occ=0.000000D+00 E= 4.470465D+00
MO Center= -3.6D-01, 6.0D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.743903 10 C s 409 -4.097653 17 H s
389 3.732350 15 H s 165 -2.974859 7 C s
269 2.847278 10 C dyy 107 -2.801689 5 C s
194 2.631572 8 C s 111 -2.500789 5 C s
227 2.463258 9 C s 241 2.408236 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592541D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.474273 16 H s 389 4.238488 15 H s
182 3.608945 7 C dyy 107 -2.956358 5 C s
151 2.954638 6 C dxy 152 -2.887141 6 C dxz
165 2.833083 7 C s 252 -2.582093 10 C s
111 -2.566442 5 C s 154 2.466766 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692427D+00
MO Center= 5.0D-01, -7.0D-02, 6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.469878 5 C s 409 -3.327104 17 H s
269 3.028084 10 C dyy 227 -2.752720 9 C s
239 -2.090466 9 C dxz 285 2.061758 11 N s
103 -1.941954 5 C s 241 1.838159 9 C dyz
126 -1.598243 5 C dzz 252 1.595581 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704264D+00
MO Center= 9.4D-01, -3.7D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.295152 5 C s 227 -1.995432 9 C s
409 -1.828752 17 H s 269 1.733312 10 C dyy
169 -1.707820 7 C s 296 -1.346375 11 N dxy
103 -1.284034 5 C s 238 1.287041 9 C dxy
252 1.271319 10 C s 223 -1.203707 9 C s
Vector 334 Occ=0.000000D+00 E= 4.719959D+00
MO Center= -1.4D+00, -4.5D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.914887 2 N dxx 51 0.912597 2 N dyz
57 -0.800367 2 N dyz 53 -0.765963 2 N dxx
52 -0.596891 2 N dzz 122 -0.563481 5 C dxy
125 0.477149 5 C dyz 58 0.471782 2 N dzz
69 -0.447589 3 O px 48 -0.375961 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.726991D+00
MO Center= 1.1D+00, -6.6D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.267874 11 N s 223 4.550974 9 C s
252 -3.646776 10 C s 194 -3.254965 8 C s
111 -3.119838 5 C s 241 2.922929 9 C dyz
107 2.612177 5 C s 224 -2.611825 9 C px
39 -2.507766 2 N s 225 2.266222 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749199D+00
MO Center= -1.0D+00, -3.1D-01, -1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.028328 2 N s 103 3.438814 5 C s
248 -3.143916 10 C s 123 3.114412 5 C dxz
39 -3.053230 2 N s 409 2.908289 17 H s
126 2.893011 5 C dzz 132 -2.842998 6 C s
269 -2.854163 10 C dyy 124 2.651215 5 C dyy
Vector 337 Occ=0.000000D+00 E= 4.754209D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.152143 2 N dxy 48 1.128808 2 N dxy
126 0.934834 5 C dzz 55 -0.923750 2 N dxz
49 0.802427 2 N dxz 56 -0.673141 2 N dyy
43 0.624370 2 N s 52 -0.613933 2 N dzz
50 0.541343 2 N dyy 103 0.538749 5 C s
Vector 338 Occ=0.000000D+00 E= 4.809323D+00
MO Center= -2.0D+00, 3.5D-03, -2.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.024881 3 O px 61 -0.827873 3 O px
67 -0.775770 3 O pz 63 0.626485 3 O pz
69 -0.626653 3 O px 71 0.478983 3 O pz
66 0.436138 3 O py 52 0.407241 2 N dzz
58 -0.380943 2 N dzz 122 0.371685 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819444D+00
MO Center= 2.3D-01, 9.7D-01, 8.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.870099 9 C s 223 3.784525 9 C s
111 3.094764 5 C s 252 -3.098549 10 C s
200 -2.678408 8 C py 165 2.407667 7 C s
241 -2.045133 9 C dyz 239 2.009951 9 C dxz
238 -1.781187 9 C dxy 172 1.760912 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848457D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.301879 12 O s 343 -1.260876 13 O s
295 1.022915 11 N dxx 299 0.988738 11 N dyz
286 -0.962356 11 N px 340 0.735500 13 O px
288 0.727373 11 N pz 289 -0.654320 11 N dxx
293 -0.648011 11 N dyz 228 0.630650 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852758D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.371045 10 C s 226 2.286037 9 C pz
169 -1.867732 7 C s 223 -1.846156 9 C s
107 -1.691556 5 C s 194 -1.683906 8 C s
225 1.656423 9 C py 227 1.598732 9 C s
110 -1.451529 5 C pz 254 1.420857 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857788D+00
MO Center= -1.1D+00, -1.5D+00, -2.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.084785 1 O px 3 -0.877595 1 O px
9 -0.822818 1 O pz 11 -0.773242 1 O px
5 0.665669 1 O pz 13 0.584946 1 O pz
44 -0.561966 2 N px 15 0.471909 1 O px
8 0.459662 1 O py 46 0.404994 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883327D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.246256 9 C s 308 0.817666 12 O py
337 -0.804184 13 O py 304 -0.664787 12 O py
333 0.658715 13 O py 338 -0.660159 13 O pz
309 0.631041 12 O pz 200 0.625728 8 C py
230 0.620699 9 C pz 169 -0.612578 7 C s
Vector 344 Occ=0.000000D+00 E= 4.935101D+00
MO Center= -5.1D-01, -8.5D-01, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.789052 5 C s 227 -4.931221 9 C s
142 2.521236 6 C py 172 1.916278 7 C pz
269 -1.918272 10 C dyy 200 -1.718068 8 C py
409 1.622017 17 H s 170 1.572861 7 C px
241 -1.337524 9 C dyz 107 1.302870 5 C s
Vector 345 Occ=0.000000D+00 E= 4.951467D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.229368 8 C s 252 -1.790944 10 C s
259 -1.744736 10 C pz 230 1.715099 9 C pz
225 -1.628483 9 C py 226 -1.460917 9 C pz
409 -1.252331 17 H s 258 -1.241107 10 C py
45 1.199511 2 N py 114 1.063471 5 C pz
Vector 346 Occ=0.000000D+00 E= 4.958823D+00
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.259304 9 C px 343 1.200127 13 O s
199 1.188849 8 C px 365 -1.191140 14 O px
314 -1.011701 12 O s 286 0.952961 11 N px
361 0.942190 14 O px 367 0.885146 14 O pz
369 0.856393 14 O px 201 -0.748623 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975124D+00
MO Center= -2.0D-01, -8.3D-01, -7.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.823581 6 C s 111 2.660051 5 C s
169 -2.027278 7 C s 194 2.015453 8 C s
45 -1.939347 2 N py 14 -1.839483 1 O s
68 -1.689425 3 O s 165 -1.678414 7 C s
252 -1.545941 10 C s 72 1.518483 3 O s
Vector 348 Occ=0.000000D+00 E= 5.007099D+00
MO Center= -6.3D-05, 2.8D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.437691 7 C s 270 -2.691945 10 C dyz
125 2.577971 5 C dyz 227 -2.535128 9 C s
200 -2.134378 8 C py 151 2.023092 6 C dxy
105 2.003699 5 C py 222 -1.976753 9 C pz
251 -1.780597 10 C pz 154 1.713791 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050667D+00
MO Center= 1.1D+00, -3.8D-01, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.775884 11 N s 281 -6.074684 11 N s
111 -3.836188 5 C s 169 2.938294 7 C s
343 -2.744463 13 O s 252 2.721554 10 C s
314 -2.719100 12 O s 224 2.475378 9 C px
225 -2.353893 9 C py 230 -2.228673 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.064294D+00
MO Center= -2.6D-01, 1.2D+00, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.312890 11 N s 281 -3.428867 11 N s
252 3.315645 10 C s 223 -2.984416 9 C s
111 -2.720616 5 C s 152 2.523783 6 C dxz
165 -2.169553 7 C s 226 2.169362 9 C pz
224 2.141392 9 C px 107 -2.128540 5 C s
Vector 351 Occ=0.000000D+00 E= 5.105669D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.523540 11 N dyz 295 1.515889 11 N dxx
339 1.318125 13 O s 310 -1.302497 12 O s
282 1.065621 11 N px 336 1.021043 13 O px
300 -0.917596 11 N dzz 309 -0.778797 12 O pz
284 -0.765589 11 N pz 293 -0.722590 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.198622D+00
MO Center= -1.4D+00, -3.5D-01, -2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.008003 2 N s 111 -4.233063 5 C s
169 3.076836 7 C s 110 2.638570 5 C pz
125 -2.504871 5 C dyz 285 2.467166 11 N s
72 2.388136 3 O s 55 2.082115 2 N dxz
154 -2.064087 6 C dyz 389 -2.008155 15 H s
Vector 353 Occ=0.000000D+00 E= 5.260743D+00
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.930158 2 N s 111 -2.681630 5 C s
122 2.314057 5 C dxy 54 -1.887656 2 N dxy
169 1.883909 7 C s 58 -1.774739 2 N dzz
10 -1.714628 1 O s 35 -1.680181 2 N s
68 -1.621059 3 O s 107 -1.592177 5 C s
Vector 354 Occ=0.000000D+00 E= 5.325295D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.215499 9 C s 169 -4.975132 7 C s
200 4.131102 8 C py 196 -3.788533 8 C py
225 -3.736056 9 C py 168 2.753457 7 C pz
212 2.570444 8 C dyz 138 2.468396 6 C py
166 2.463458 7 C px 172 -2.331319 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.379273D+00
MO Center= -9.1D-01, -3.0D-01, -1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.912618 2 N s 125 3.429181 5 C dyz
109 2.789028 5 C py 154 2.634461 6 C dyz
110 2.593171 5 C pz 72 -2.492908 3 O s
252 -2.470695 10 C s 136 -2.436894 6 C s
225 -2.317736 9 C py 57 2.260447 2 N dyz
Vector 356 Occ=0.000000D+00 E= 5.453034D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.656078 11 N s 39 3.579393 2 N s
241 2.830652 9 C dyz 297 -2.771253 11 N dxz
219 2.475733 9 C s 296 2.008349 11 N dxy
285 1.952117 11 N s 110 1.791718 5 C pz
230 1.789811 9 C pz 240 1.795520 9 C dyy
Vector 357 Occ=0.000000D+00 E= 5.694588D+00
MO Center= -1.8D+00, -1.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.972287 2 N dyz 124 2.589757 5 C dyy
136 2.536315 6 C s 132 -2.469915 6 C s
169 2.464319 7 C s 123 -2.314189 5 C dxz
55 -1.718998 2 N dxz 125 1.717411 5 C dyz
269 1.674313 10 C dyy 41 1.539997 2 N py
Vector 358 Occ=0.000000D+00 E= 5.909510D+00
MO Center= -2.0D+00, -3.0D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.299234 5 C dxy 39 2.249406 2 N s
110 1.999283 5 C pz 109 1.925865 5 C py
136 -1.887045 6 C s 125 -1.866805 5 C dyz
54 1.827616 2 N dxy 42 1.809476 2 N pz
67 1.535726 3 O pz 111 1.481194 5 C s
Vector 359 Occ=0.000000D+00 E= 6.065316D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.610941 11 N s 223 2.451715 9 C s
252 -2.454153 10 C s 277 2.059420 11 N s
107 1.887727 5 C s 194 -1.627501 8 C s
295 1.555230 11 N dxx 307 1.471843 12 O px
165 1.434104 7 C s 300 1.236033 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.217773D+00
MO Center= 5.2D-01, 1.2D+00, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.110104 5 C s 165 2.988424 7 C s
223 2.800836 9 C s 252 -2.682119 10 C s
212 -2.612305 8 C dyz 169 -2.376739 7 C s
210 -2.375580 8 C dxz 399 -2.318561 16 H s
182 2.299609 7 C dyy 213 -2.110296 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.245380D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.931454 11 N px 307 1.418126 12 O px
280 -1.386158 11 N pz 343 1.279323 13 O s
314 -1.255225 12 O s 324 -1.198067 12 O dxx
282 1.128155 11 N px 338 -1.074289 13 O pz
357 -1.077239 13 O dyz 279 0.891482 11 N py
Vector 362 Occ=0.000000D+00 E= 6.265805D+00
MO Center= -9.9D-01, -8.5D-01, -1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.671366 6 C s 223 -2.065233 9 C s
37 1.986661 2 N py 122 -1.981358 5 C dxy
8 1.938281 1 O py 165 -1.935575 7 C s
111 1.883244 5 C s 252 1.757097 10 C s
154 -1.722345 6 C dyz 56 -1.636518 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551745D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.894322 1 O dxx 23 -0.755597 1 O dzz
22 0.673001 1 O dyz 24 -0.441700 1 O dxx
80 0.371120 3 O dyz 29 0.368348 1 O dzz
77 -0.366434 3 O dxy 28 -0.335294 1 O dyz
20 0.322279 1 O dxz 76 0.230016 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576475D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038652 13 O dxy 349 0.853329 13 O dxz
321 0.663060 12 O dyy 323 -0.665765 12 O dzz
354 -0.495523 13 O dxy 355 -0.413507 13 O dxz
111 0.344808 5 C s 322 -0.343214 12 O dyz
327 -0.320473 12 O dyy 329 0.319313 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639939D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.160192 12 O dyz 282 0.877154 11 N px
310 -0.703901 12 O s 339 0.703562 13 O s
284 -0.622939 11 N pz 348 -0.596870 13 O dxy
328 -0.590321 12 O dyz 351 -0.558488 13 O dyz
347 0.547250 13 O dxx 354 0.454431 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.643667D+00
MO Center= -2.0D+00, -1.3D-02, -2.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.027990 3 O dxy 81 -0.754357 3 O dzz
78 0.694923 3 O dxz 83 -0.605154 3 O dxy
19 0.462694 1 O dxy 87 0.441624 3 O dzz
84 -0.407972 3 O dxz 76 0.385859 3 O dxx
79 0.368422 3 O dyy 20 0.284081 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653777D+00
MO Center= -4.7D-01, -1.5D+00, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.986955 9 C s 227 1.670945 9 C s
194 -1.636182 8 C s 20 1.574313 1 O dxz
165 1.376283 7 C s 169 -1.329121 7 C s
252 -1.319296 10 C s 225 1.125452 9 C py
43 -1.060573 2 N s 196 0.959304 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675667D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.840184 3 O dyz 76 0.797062 3 O dxx
86 -0.524884 3 O dyz 82 -0.502467 3 O dxx
81 -0.475503 3 O dzz 77 -0.415024 3 O dxy
380 0.407826 14 O dyz 377 -0.364181 14 O dxy
19 -0.341356 1 O dxy 343 0.331437 13 O s
Vector 369 Occ=0.000000D+00 E= 6.686716D+00
MO Center= 5.0D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -0.932774 14 O dyz 377 0.849024 14 O dxy
376 -0.647484 14 O dxx 343 -0.543709 13 O s
386 0.498886 14 O dyz 379 0.468050 14 O dyy
383 -0.454267 14 O dxy 286 -0.436079 11 N px
310 0.389852 12 O s 80 0.385454 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695400D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.753019 10 C s 226 2.931315 9 C pz
225 2.216669 9 C py 194 -1.886700 8 C s
255 1.885501 10 C pz 285 -1.865308 11 N s
196 1.834167 8 C py 169 -1.519648 7 C s
136 -1.325301 6 C s 227 1.313764 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705543D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.214684 11 N s 223 -2.641959 9 C s
225 1.967686 9 C py 281 1.645222 11 N s
224 -1.261765 9 C px 322 1.172256 12 O dyz
368 -1.088201 14 O s 39 -1.071906 2 N s
229 1.073113 9 C py 252 1.062863 10 C s
Vector 372 Occ=0.000000D+00 E= 6.776182D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.083297 12 O dxy 320 0.872211 12 O dxz
325 -0.782007 12 O dxy 352 -0.688584 13 O dzz
350 0.647264 13 O dyy 326 -0.623411 12 O dxz
296 -0.507006 11 N dxy 358 0.495593 13 O dzz
356 -0.461191 13 O dyy 351 -0.350349 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788961D+00
MO Center= 1.0D+00, 1.2D+00, 2.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.759457 10 C s 226 2.109346 9 C pz
223 -1.841107 9 C s 209 -1.677392 8 C dxy
241 -1.547675 9 C dyz 255 1.513872 10 C pz
169 -1.481144 7 C s 225 1.426132 9 C py
212 -1.256114 8 C dyz 194 -1.249181 8 C s
Vector 374 Occ=0.000000D+00 E= 6.791078D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.167754 1 O dxy 25 -0.836534 1 O dxy
22 -0.825173 1 O dyz 20 0.592627 1 O dxz
28 0.593918 1 O dyz 21 0.547721 1 O dyy
77 -0.529611 3 O dxy 252 -0.435391 10 C s
26 -0.424144 1 O dxz 27 -0.379339 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.843135D+00
MO Center= 1.9D+00, -9.5D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.918968 12 O dxy 320 0.859800 12 O dxz
107 -0.824493 5 C s 325 -0.636360 12 O dxy
326 -0.599670 12 O dxz 352 0.577284 13 O dzz
348 -0.564410 13 O dxy 350 -0.553231 13 O dyy
268 -0.501114 10 C dxz 43 0.480365 2 N s
Vector 376 Occ=0.000000D+00 E= 6.874741D+00
MO Center= 1.0D+00, -1.0D+00, 8.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.066977 2 N s 252 -1.004612 10 C s
320 -0.868467 12 O dxz 349 0.859795 13 O dxz
223 0.770526 9 C s 319 0.711363 12 O dxy
43 0.689137 2 N s 255 -0.691869 10 C pz
136 -0.640036 6 C s 111 -0.589787 5 C s
Vector 377 Occ=0.000000D+00 E= 6.875025D+00
MO Center= -7.2D-01, -8.4D-01, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.841148 2 N s 252 -1.220468 10 C s
136 -1.210478 6 C s 223 1.152295 9 C s
43 1.049643 2 N s 111 -1.044884 5 C s
109 0.976676 5 C py 19 0.816649 1 O dxy
110 0.809793 5 C pz 255 -0.807057 10 C pz
Vector 378 Occ=0.000000D+00 E= 6.915698D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.915362 14 O dzz 377 0.904261 14 O dxy
378 0.743034 14 O dxz 387 0.675601 14 O dzz
383 -0.662659 14 O dxy 376 0.653391 14 O dxx
384 -0.544550 14 O dxz 382 -0.481177 14 O dxx
209 -0.461366 8 C dxy 213 0.449237 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025887D+00
MO Center= -1.7D+00, -3.3D-01, -2.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.450252 2 N s 68 -2.155537 3 O s
110 2.109487 5 C pz 252 -1.683573 10 C s
78 1.401664 3 O dxz 42 1.361084 2 N pz
41 1.255545 2 N py 126 -1.220098 5 C dzz
84 -1.192780 3 O dxz 136 -1.185039 6 C s
Vector 380 Occ=0.000000D+00 E= 7.052506D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.561996 5 C s 169 -1.794476 7 C s
223 -1.672073 9 C s 227 -1.465723 9 C s
252 1.047713 10 C s 219 0.982373 9 C s
142 0.936059 6 C py 39 -0.924756 2 N s
285 -0.913883 11 N s 107 0.857801 5 C s
Vector 381 Occ=0.000000D+00 E= 7.129779D+00
MO Center= -1.7D+00, -2.7D-01, -2.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.891443 3 O s 109 2.859725 5 C py
136 -2.859910 6 C s 72 -2.324628 3 O s
252 2.147880 10 C s 41 -2.086303 2 N py
43 2.021700 2 N s 70 -2.024180 3 O py
40 1.979084 2 N px 89 -1.946668 4 H s
Vector 382 Occ=0.000000D+00 E= 7.175117D+00
MO Center= 7.4D-01, 1.5D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.417445 9 C s 212 2.014734 8 C dyz
169 1.949318 7 C s 68 -1.841914 3 O s
165 -1.170458 7 C s 211 1.173007 8 C dyy
210 -1.144912 8 C dxz 378 1.081458 14 O dxz
241 1.071323 9 C dyz 384 -1.068180 14 O dxz
Vector 383 Occ=0.000000D+00 E= 7.214907D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.660357 12 O s 339 -3.659665 13 O s
282 -2.347591 11 N px 284 1.698772 11 N pz
311 -1.574585 12 O px 342 1.245061 13 O pz
351 -1.185058 13 O dyz 283 -1.086328 11 N py
357 0.955709 13 O dyz 341 -0.937502 13 O py
Vector 384 Occ=0.000000D+00 E= 7.257204D+00
MO Center= 3.2D-01, 8.4D-01, 9.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.172248 14 O s 252 5.151102 10 C s
223 -5.067552 9 C s 165 -4.984664 7 C s
194 3.982596 8 C s 197 -3.944465 8 C pz
10 -2.920602 1 O s 136 2.756060 6 C s
213 -2.550994 8 C dzz 371 -2.520421 14 O pz
Vector 385 Occ=0.000000D+00 E= 7.259672D+00
MO Center= -5.1D-01, -4.8D-01, -9.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.987912 1 O s 368 4.576088 14 O s
165 -3.841778 7 C s 136 3.201833 6 C s
41 3.107954 2 N py 223 -2.724446 9 C s
197 -2.627915 8 C pz 194 2.393479 8 C s
12 2.151965 1 O py 109 -2.130475 5 C py
Vector 386 Occ=0.000000D+00 E= 7.272966D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.040907 5 C s 72 1.843217 3 O s
41 -1.795967 2 N py 71 1.690431 3 O pz
86 -1.679929 3 O dyz 89 1.680746 4 H s
80 1.602836 3 O dyz 109 1.247121 5 C py
69 1.217757 3 O px 83 -1.187438 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.294960D+00
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.262746 11 N s 227 -3.340727 9 C s
339 3.301148 13 O s 310 3.281403 12 O s
230 -3.157718 9 C pz 228 -2.935926 9 C px
169 2.678486 7 C s 277 -1.904694 11 N s
282 -1.754653 11 N px 200 -1.744504 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517566D+00
MO Center= -6.5D-01, 9.6D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.344114 5 C s 132 4.626617 6 C s
107 4.059514 5 C s 169 -4.060610 7 C s
161 3.362992 7 C s 43 -3.015360 2 N s
165 2.954076 7 C s 248 2.760975 10 C s
103 2.668288 5 C s 136 2.375414 6 C s
Vector 389 Occ=0.000000D+00 E= 8.551583D+00
MO Center= -2.4D-02, 2.1D-01, 8.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.422694 10 C s 223 4.287438 9 C s
111 3.517709 5 C s 219 3.142062 9 C s
161 -2.985471 7 C s 285 -2.978100 11 N s
252 2.521147 10 C s 169 -2.227121 7 C s
132 -2.167688 6 C s 136 -2.087309 6 C s
Vector 390 Occ=0.000000D+00 E= 8.663328D+00
MO Center= -9.1D-02, 6.2D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.653243 5 C s 111 -3.874836 5 C s
190 -3.760675 8 C s 103 3.569570 5 C s
285 3.456343 11 N s 169 3.307849 7 C s
194 -3.130966 8 C s 223 -2.997842 9 C s
219 -2.876195 9 C s 161 -2.490743 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743641D+00
MO Center= -6.0D-02, 8.4D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.744984 8 C s 107 5.526706 5 C s
190 4.294448 8 C s 103 2.951803 5 C s
213 -2.411562 8 C dzz 165 -2.367578 7 C s
202 -2.346629 8 C dxx 207 -2.355179 8 C dzz
205 -2.322788 8 C dyy 211 -2.207035 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808130D+00
MO Center= -2.4D-01, 7.0D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.513399 7 C s 136 5.456175 6 C s
223 5.168051 9 C s 169 5.061313 7 C s
227 -4.912225 9 C s 252 -4.777858 10 C s
132 2.795908 6 C s 219 2.795573 9 C s
161 -2.739910 7 C s 200 -2.674889 8 C py
Vector 393 Occ=0.000000D+00 E= 8.895782D+00
MO Center= -1.9D-01, 5.8D-01, 7.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.481131 10 C s 223 6.899889 9 C s
165 6.579631 7 C s 136 -6.391478 6 C s
194 -6.309269 8 C s 107 6.051472 5 C s
248 -2.495753 10 C s 132 -2.307829 6 C s
161 2.286679 7 C s 219 2.171839 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256585D+01
MO Center= 4.7D-01, -7.6D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.412558 11 N s 281 5.361790 11 N s
39 -4.863249 2 N s 35 -4.151769 2 N s
111 -3.560275 5 C s 289 -2.534967 11 N dxx
292 -2.539255 11 N dyy 294 -2.538297 11 N dzz
169 2.079838 7 C s 298 -2.067944 11 N dyy
Vector 395 Occ=0.000000D+00 E= 1.258503D+01
MO Center= -2.3D-01, -6.7D-01, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.524107 2 N s 111 5.691024 5 C s
35 5.214534 2 N s 277 4.287963 11 N s
281 4.188894 11 N s 169 -3.072043 7 C s
47 -2.542650 2 N dxx 52 -2.540339 2 N dzz
50 -2.526536 2 N dyy 53 -2.186725 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760956D+01
MO Center= 5.2D-01, -8.4D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.090576 2 N s 169 4.921254 7 C s
335 -4.284690 13 O s 306 -4.225594 12 O s
339 -3.984796 13 O s 64 3.957387 3 O s
310 -3.928579 12 O s 72 -3.675739 3 O s
68 3.624080 3 O s 111 -3.439711 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764570D+01
MO Center= -3.6D-01, -3.9D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.329896 5 C s 227 -7.799755 9 C s
43 -6.736531 2 N s 72 4.913253 3 O s
64 -4.788279 3 O s 68 -4.607559 3 O s
142 3.609112 6 C py 285 -3.385558 11 N s
169 -3.367317 7 C s 10 -3.108952 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769846D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.102917 14 O s 364 7.034703 14 O s
111 6.289601 5 C s 227 -4.376441 9 C s
223 -4.325048 9 C s 165 -3.547849 7 C s
194 3.464924 8 C s 381 -3.162282 14 O dzz
43 -3.137142 2 N s 376 -3.151370 14 O dxx
Vector 399 Occ=0.000000D+00 E= 1.776060D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.251502 1 O s 10 -7.080330 1 O s
6 -6.246048 1 O s 72 -5.121706 3 O s
45 4.843011 2 N py 68 4.283468 3 O s
64 3.928240 3 O s 43 -3.562329 2 N s
169 3.087723 7 C s 18 2.811162 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777472D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.900541 12 O s 343 -5.901922 13 O s
310 -5.652715 12 O s 339 5.599736 13 O s
306 -5.311954 12 O s 335 5.240883 13 O s
286 -3.134890 11 N px 318 2.372108 12 O dxx
321 2.363722 12 O dyy 323 2.363886 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469127D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.119010 5 C s 169 -6.991831 7 C s
165 4.549405 7 C s 223 4.402060 9 C s
161 3.663322 7 C s 285 -3.622235 11 N s
107 3.476021 5 C s 132 3.290466 6 C s
43 -2.792085 2 N s 157 -2.721784 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554950D+01
MO Center= 6.2D-02, 8.1D-01, 5.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -7.126043 8 C s 165 6.590060 7 C s
169 -4.055017 7 C s 252 3.695085 10 C s
190 -3.591645 8 C s 136 -3.447092 6 C s
186 3.178771 8 C s 248 2.897439 10 C s
213 2.430735 8 C dzz 244 -2.401717 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564051D+01
MO Center= -3.6D-01, 6.2D-01, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.139541 5 C s 285 -4.079174 11 N s
169 -4.052489 7 C s 136 -3.941947 6 C s
223 3.821411 9 C s 132 -3.648503 6 C s
248 3.617053 10 C s 111 3.405204 5 C s
128 2.644893 6 C s 219 2.522201 9 C s
Vector 404 Occ=0.000000D+00 E= 3.567806D+01
MO Center= -2.5D-01, 1.2D+00, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.104348 9 C s 194 -5.024016 8 C s
227 -5.025593 9 C s 136 4.757238 6 C s
165 -3.435653 7 C s 161 -3.358902 7 C s
132 3.231409 6 C s 111 2.544852 5 C s
128 -2.555876 6 C s 157 2.371179 7 C s
Vector 405 Occ=0.000000D+00 E= 3.596722D+01
MO Center= -6.1D-01, 1.3D-01, -7.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.313956 5 C s 103 5.008362 5 C s
99 -4.262380 5 C s 124 -3.292799 5 C dyy
126 -3.283124 5 C dzz 43 -3.153034 2 N s
252 -3.099797 10 C s 121 -3.051316 5 C dxx
169 2.746422 7 C s 115 -2.667132 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632587D+01
MO Center= 1.9D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.747960 9 C s 252 -5.840234 10 C s
194 -4.377754 8 C s 219 3.982939 9 C s
248 -3.910202 10 C s 215 -3.052224 9 C s
132 -2.930555 6 C s 169 2.869089 7 C s
244 2.710532 10 C s 161 2.440408 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058343D+01
MO Center= 4.0D-01, -7.6D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.869409 11 N s 39 5.686312 2 N s
111 5.023229 5 C s 277 -4.339742 11 N s
273 3.463104 11 N s 35 3.379332 2 N s
31 -2.876010 2 N s 169 -2.623188 7 C s
298 2.096886 11 N dyy 272 -2.037029 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085551D+01
MO Center= -1.5D-01, -6.8D-01, -5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.585781 2 N s 111 6.242572 5 C s
281 5.092802 11 N s 35 4.062688 2 N s
169 -3.797429 7 C s 277 3.651762 11 N s
31 -3.483362 2 N s 273 -2.889243 11 N s
53 -2.316795 2 N dxx 56 -2.260034 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706824D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.825432 9 C s 339 4.947218 13 O s
310 4.796002 12 O s 285 3.699580 11 N s
335 3.593049 13 O s 343 -3.568258 13 O s
306 3.502728 12 O s 314 -3.453457 12 O s
200 3.398759 8 C py 169 -3.234782 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720711D+01
MO Center= 9.6D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.511117 14 O s 223 -5.387350 9 C s
364 4.922835 14 O s 360 -4.271049 14 O s
165 -3.894582 7 C s 194 3.487411 8 C s
252 3.271996 10 C s 285 3.255178 11 N s
197 -3.182001 8 C pz 136 3.096088 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753273D+01
MO Center= -1.3D+00, -1.2D+00, -2.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.286126 5 C s 43 -10.794460 2 N s
227 -8.339458 9 C s 14 7.550074 1 O s
10 -6.854815 1 O s 142 4.502392 6 C py
6 -4.351500 1 O s 169 -4.078028 7 C s
2 3.715377 1 O s 72 3.617262 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754383D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.670791 12 O s 343 -6.488258 13 O s
310 -5.908164 12 O s 339 5.655992 13 O s
306 -3.735276 12 O s 286 -3.562711 11 N px
335 3.551137 13 O s 302 3.182783 12 O s
331 -3.027711 13 O s 288 2.532220 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.770696D+01
MO Center= -1.9D+00, -2.5D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.499085 3 O s 111 7.474110 5 C s
68 -6.836933 3 O s 14 -6.581510 1 O s
169 -6.020210 7 C s 45 -5.357468 2 N py
10 4.749926 1 O s 64 -4.405617 3 O s
60 3.760918 3 O s 44 3.042591 2 N px
center of mass
--------------
x = 0.06390679 y = -0.02537666 z = 0.07067184
moments of inertia (a.u.)
------------------
3167.062530644875 211.489301501794 -1472.244421439982
211.489301501794 3524.287369847230 -179.837942002313
-1472.244421439982 -179.837942002313 2313.781729603314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.907524 -1.654894 -1.654894 1.402263
1 0 1 0 0.293398 -0.052719 -0.052719 0.398837
1 0 0 1 -2.381885 -2.227712 -2.227712 2.073539
2 2 0 0 -55.691948 -371.183183 -371.183183 686.674419
2 1 1 0 -1.413248 57.144161 57.144161 -115.701569
2 1 0 1 0.436126 -377.616694 -377.616694 755.669513
2 0 2 0 -55.500095 -286.723825 -286.723825 517.947555
2 0 1 1 -1.123680 -46.876089 -46.876089 92.628499
2 0 0 2 -56.658764 -589.237817 -589.237817 1121.816870
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.265746 -3.176564 -4.792456 -0.000117 0.001222 0.000351
2 N -2.593040 -1.007584 -4.008453 -0.001885 0.000230 -0.002160
3 O -4.288928 0.530186 -5.378348 0.002118 -0.000873 0.002366
4 H -4.802876 -0.647960 -6.713135 0.000552 -0.000376 0.000586
5 C -1.532396 0.121908 -1.978762 -0.000293 -0.000301 -0.000624
6 C -2.106552 2.688399 -1.317923 -0.000363 -0.000525 -0.000955
7 C -1.004195 3.752501 0.745241 0.000042 0.000633 0.000381
8 C 0.780232 2.382830 2.366595 0.000026 -0.001886 -0.000859
9 C 1.272842 -0.244050 1.552188 -0.000280 0.002213 0.000772
10 C 0.192034 -1.341746 -0.496238 -0.000883 -0.000551 -0.001456
11 N 3.059952 -1.705451 3.114178 0.000278 -0.000691 0.000070
12 O 5.313187 -1.498289 2.581279 -0.000370 -0.000165 0.000385
13 O 2.148795 -2.963962 4.844186 0.000472 0.000325 -0.000151
14 O 1.787715 3.322327 4.250914 0.000464 0.000372 0.000823
15 H -3.422257 3.758714 -2.477833 0.000122 0.000281 0.000319
16 H -1.411675 5.696658 1.285122 -0.000184 -0.000091 -0.000274
17 H 0.598712 -3.285980 -1.031889 0.000301 0.000183 0.000426
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 81.64 |
----------------------------------------
| WALL | 0.05 | 81.74 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -715.94515937 -3.9D-04 0.00394 0.00059 0.01353 0.04039 2915.7
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 1.23268 -0.00127
2 Stretch 2 3 1.41176 -0.00394
3 Stretch 2 5 1.35125 -0.00127
4 Stretch 3 4 0.98060 -0.00033
5 Stretch 5 6 1.43496 -0.00011
6 Stretch 5 10 1.43111 -0.00033
7 Stretch 6 7 1.35991 0.00034
8 Stretch 6 15 1.08733 -0.00011
9 Stretch 7 8 1.46735 0.00044
10 Stretch 7 16 1.08929 -0.00012
11 Stretch 8 9 1.47852 -0.00119
12 Stretch 8 14 1.23519 0.00101
13 Stretch 9 10 1.35630 0.00107
14 Stretch 9 11 1.47500 0.00069
15 Stretch 10 17 1.08866 -0.00023
16 Stretch 11 12 1.23015 -0.00046
17 Stretch 11 13 1.23049 -0.00047
18 Bend 1 2 3 116.94924 0.00037
19 Bend 1 2 5 128.39107 0.00040
20 Bend 2 3 4 100.35252 -0.00081
21 Bend 2 5 6 121.62843 -0.00029
22 Bend 2 5 10 117.46433 0.00033
23 Bend 3 2 5 114.65968 -0.00077
24 Bend 5 6 7 119.78362 -0.00004
25 Bend 5 6 15 119.40719 0.00025
26 Bend 5 10 9 118.37360 -0.00006
27 Bend 5 10 17 119.65589 0.00031
28 Bend 6 5 10 120.90711 -0.00004
29 Bend 6 7 8 122.74781 -0.00005
30 Bend 6 7 16 121.11296 -0.00015
31 Bend 7 6 15 120.80918 -0.00021
32 Bend 7 8 9 114.04345 0.00001
33 Bend 7 8 14 123.43383 0.00002
34 Bend 8 7 16 116.13920 0.00020
35 Bend 8 9 10 124.14405 0.00019
36 Bend 8 9 11 116.27225 -0.00004
37 Bend 9 8 14 122.52259 -0.00003
38 Bend 9 10 17 121.97048 -0.00024
39 Bend 9 11 12 116.50472 0.00013
40 Bend 9 11 13 116.70888 0.00011
41 Bend 10 9 11 119.58365 -0.00015
42 Bend 12 11 13 126.76930 -0.00024
43 Torsion 1 2 3 4 0.01916 0.00002
44 Torsion 1 2 5 6 179.70553 -0.00004
45 Torsion 1 2 5 10 -0.42766 -0.00005
46 Torsion 2 5 6 7 179.78779 -0.00003
47 Torsion 2 5 6 15 -0.19242 -0.00002
48 Torsion 2 5 10 9 -179.86234 0.00004
49 Torsion 2 5 10 17 0.08482 0.00002
50 Torsion 3 2 5 6 -0.32483 -0.00004
51 Torsion 3 2 5 10 179.54198 -0.00006
52 Torsion 4 3 2 5 -179.95414 0.00002
53 Torsion 5 6 7 8 -0.01652 -0.00000
54 Torsion 5 6 7 16 -179.95113 0.00001
55 Torsion 5 10 9 8 0.15649 -0.00001
56 Torsion 5 10 9 11 -179.92968 -0.00003
57 Torsion 6 5 10 9 0.00548 0.00002
58 Torsion 6 5 10 17 179.95264 0.00001
59 Torsion 6 7 8 9 0.15741 0.00001
60 Torsion 6 7 8 14 -179.71439 0.00001
61 Torsion 7 6 5 10 -0.07446 -0.00001
62 Torsion 7 8 9 10 -0.23282 -0.00000
63 Torsion 7 8 9 11 179.85075 0.00002
64 Torsion 8 7 6 15 179.96341 -0.00001
65 Torsion 8 9 10 17 -179.78938 0.00000
66 Torsion 8 9 11 12 -86.88485 0.00004
67 Torsion 8 9 11 13 91.71395 -0.00012
68 Torsion 9 8 7 16 -179.90495 -0.00000
69 Torsion 10 5 6 15 179.94532 0.00000
70 Torsion 10 9 8 14 179.64030 -0.00000
71 Torsion 10 9 11 12 93.19468 0.00006
72 Torsion 10 9 11 13 -88.20652 -0.00010
73 Torsion 11 9 8 14 -0.27614 0.00002
74 Torsion 11 9 10 17 0.12445 -0.00002
75 Torsion 14 8 7 16 0.22325 -0.00000
76 Torsion 15 6 7 16 0.02880 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35294E-07
Largest S eigenvalue : 8.32630E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.35D-07 2.06D-06 2.54D-06 8.33D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 2920.8
Time prior to 1st pass: 2920.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9451422656 -1.49D+03 1.67D-04 5.68D-04 2956.2
d= 0,ls=0.0,diis 2 -715.9452003990 -5.81D-05 3.91D-05 3.93D-05 2991.5
d= 0,ls=0.0,diis 3 -715.9451433487 5.71D-05 4.49D-05 4.59D-04 3026.8
d= 0,ls=0.0,diis 4 -715.9451942451 -5.09D-05 1.46D-05 6.08D-05 3061.7
d= 0,ls=0.0,diis 5 -715.9452037457 -9.50D-06 3.69D-06 4.96D-06 3096.0
d= 0,ls=0.0,diis 6 -715.9452041859 -4.40D-07 1.31D-06 5.07D-07 3130.5
Total DFT energy = -715.945204185898
One electron energy = -2505.775953714142
Coulomb energy = 1109.429828258317
Exchange-Corr. energy = -89.828385364633
Nuclear repulsion energy = 770.229306634559
Numeric. integr. density = 93.999981205997
Total iterative time = 209.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887344D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461766 3 O s
111 -0.080444 5 C s 72 -0.060833 3 O s
169 0.050043 7 C s 68 0.047896 3 O s
43 0.042523 2 N s 227 0.025566 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883310D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461812 1 O s
14 -0.065644 1 O s 43 0.058939 2 N s
10 0.051826 1 O s 111 -0.048573 5 C s
227 0.038655 9 C s 45 -0.028548 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880692D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553240 12 O s 302 0.461893 12 O s
314 -0.049146 12 O s 310 0.047825 12 O s
227 0.039291 9 C s 111 -0.026477 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880676D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553240 13 O s 331 0.461895 13 O s
343 -0.048895 13 O s 339 0.047757 13 O s
227 0.039190 9 C s 111 -0.028334 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875713D+01
MO Center= 9.5D-01, 1.8D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461889 14 O s
368 0.054524 14 O s 223 -0.035947 9 C s
165 -0.028059 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423719D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559857 2 N s 31 0.455854 2 N s
39 0.064134 2 N s 111 0.063381 5 C s
169 -0.036160 7 C s 35 0.025656 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422752D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455913 11 N s
281 0.053352 11 N s 277 0.028114 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996042D+00
MO Center= 4.1D-01, 1.3D+00, 1.2D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.564061 8 C s 186 0.449363 8 C s
194 0.063660 8 C s 98 -0.044820 5 C s
190 0.036316 8 C s 99 -0.035563 5 C s
111 0.027817 5 C s 169 -0.025061 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995954D+00
MO Center= -8.0D-01, 7.4D-02, -1.0D+00, r^2= 7.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.564097 5 C s 99 0.448977 5 C s
107 0.076864 5 C s 185 0.044785 8 C s
186 0.035807 8 C s 103 0.031515 5 C s
126 -0.027775 5 C dzz 43 -0.027552 2 N s
124 -0.026631 5 C dyy 121 -0.025552 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.977952D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450440 9 C s
223 0.078514 9 C s 111 0.050154 5 C s
219 0.034487 9 C s 285 -0.028187 11 N s
237 -0.025864 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955751D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565761 10 C s 244 0.450441 10 C s
111 0.075927 5 C s 169 -0.071939 7 C s
248 0.046558 10 C s 165 0.031847 7 C s
252 0.030970 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949755D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565710 6 C s 128 0.450562 6 C s
132 0.046022 6 C s 227 -0.044055 9 C s
111 0.043538 5 C s 136 0.035276 6 C s
223 0.026366 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933249D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565678 7 C s 157 0.450683 7 C s
165 0.053900 7 C s 111 0.040375 5 C s
161 0.039501 7 C s 169 -0.033128 7 C s
252 0.027631 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158562D+00
MO Center= -1.5D+00, -7.4D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374314 2 N s 6 0.301062 1 O s
64 0.239432 3 O s 10 0.182257 1 O s
68 0.132407 3 O s 31 -0.129021 2 N s
39 0.117270 2 N s 2 -0.103293 1 O s
8 0.094760 1 O py 111 0.091410 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151283D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396491 11 N s 306 0.264399 12 O s
335 0.263651 13 O s 281 0.150741 11 N s
310 0.148520 12 O s 339 0.148222 13 O s
273 -0.139445 11 N s 285 0.123774 11 N s
272 -0.093702 11 N s 302 -0.090033 12 O s
Vector 16 Occ=2.000000D+00 E=-1.014149D+00
MO Center= -1.9D+00, -4.0D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.444049 3 O s 68 0.295330 3 O s
6 -0.291438 1 O s 10 -0.213226 1 O s
60 -0.147456 3 O s 37 0.137027 2 N py
2 0.099404 1 O s 59 -0.096571 3 O s
33 0.093201 2 N py 88 0.075181 4 H s
Vector 17 Occ=2.000000D+00 E=-9.906691D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359230 12 O s 335 -0.360105 13 O s
310 0.224889 12 O s 339 -0.225951 13 O s
278 0.162285 11 N px 302 -0.120066 12 O s
331 0.120394 13 O s 280 -0.116318 11 N pz
274 0.114046 11 N px 307 -0.090521 12 O px
Vector 18 Occ=2.000000D+00 E=-9.672254D-01
MO Center= 7.7D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463867 14 O s 368 0.331377 14 O s
190 0.221160 8 C s 360 -0.158812 14 O s
194 0.130733 8 C s 359 -0.104265 14 O s
186 -0.098854 8 C s 367 -0.092469 14 O pz
252 0.081665 10 C s 193 0.077058 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.649801D-01
MO Center= -8.8D-01, -6.3D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324174 5 C s 35 0.185825 2 N s
6 -0.172388 1 O s 248 0.168598 10 C s
132 0.155779 6 C s 10 -0.134491 1 O s
99 -0.117865 5 C s 38 0.114007 2 N pz
64 -0.111601 3 O s 219 0.108324 9 C s
Vector 20 Occ=2.000000D+00 E=-8.002724D-01
MO Center= 3.7D-02, -1.3D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.300814 9 C s 35 -0.185276 2 N s
248 0.184247 10 C s 285 -0.134416 11 N s
6 0.123588 1 O s 39 -0.115806 2 N s
223 0.113071 9 C s 364 -0.111702 14 O s
215 -0.108905 9 C s 161 0.102251 7 C s
Vector 21 Occ=2.000000D+00 E=-7.546351D-01
MO Center= -2.9D-01, 8.6D-01, 8.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289142 7 C s 132 0.284816 6 C s
219 -0.163289 9 C s 285 0.130730 11 N s
165 0.111842 7 C s 157 -0.105505 7 C s
128 -0.104644 6 C s 35 -0.103902 2 N s
111 -0.099558 5 C s 248 -0.098694 10 C s
Vector 22 Occ=2.000000D+00 E=-6.932816D-01
MO Center= -1.3D-02, -2.6D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.291752 10 C s 111 -0.219039 5 C s
35 -0.165850 2 N s 277 -0.164673 11 N s
285 0.147981 11 N s 103 0.138855 5 C s
252 0.116927 10 C s 306 0.117166 12 O s
335 0.115555 13 O s 161 -0.104022 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423822D-01
MO Center= -2.0D-01, 6.6D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.245268 8 C s 132 0.242191 6 C s
277 0.157793 11 N s 35 -0.147830 2 N s
364 0.132142 14 O s 161 -0.128886 7 C s
103 0.120854 5 C s 368 0.112774 14 O s
136 0.112027 6 C s 10 0.107340 1 O s
Vector 24 Occ=2.000000D+00 E=-6.042488D-01
MO Center= -1.1D+00, -3.0D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.297721 5 C s 169 -0.193594 7 C s
38 -0.172514 2 N pz 67 0.166061 3 O pz
36 -0.153609 2 N px 65 0.140898 3 O px
248 0.116382 10 C s 34 -0.115183 2 N pz
63 0.112262 3 O pz 71 0.110416 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880577D-01
MO Center= 1.2D-02, 5.4D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.223960 7 C s 169 -0.196734 7 C s
248 0.170087 10 C s 111 0.164596 5 C s
190 -0.158393 8 C s 221 -0.137648 9 C py
103 -0.129570 5 C s 192 0.125381 8 C py
219 -0.112324 9 C s 134 0.097874 6 C py
Vector 26 Occ=2.000000D+00 E=-5.362231D-01
MO Center= 4.8D-01, -6.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.230702 5 C s 277 0.228059 11 N s
227 -0.221925 9 C s 306 -0.198757 12 O s
335 -0.198179 13 O s 310 -0.192802 12 O s
339 -0.191471 13 O s 285 0.142844 11 N s
219 -0.124307 9 C s 10 -0.118357 1 O s
Vector 27 Occ=2.000000D+00 E=-5.331340D-01
MO Center= -8.0D-01, -8.0D-01, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303701 1 O s 6 0.269484 1 O s
8 -0.200474 1 O py 111 -0.190643 5 C s
35 -0.162377 2 N s 37 0.154651 2 N py
4 -0.141448 1 O py 227 0.139827 9 C s
12 -0.120831 1 O py 67 0.107976 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.113722D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252377 2 N px 38 -0.189837 2 N pz
40 0.165385 2 N px 32 0.164096 2 N px
7 0.140321 1 O px 42 -0.124666 2 N pz
34 -0.123409 2 N pz 65 0.111775 3 O px
9 -0.105920 1 O pz 37 0.105286 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041183D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.215295 11 N py 280 0.154112 11 N pz
275 0.141374 11 N py 283 0.128218 11 N py
308 0.109173 12 O py 276 0.100747 11 N pz
337 0.100848 13 O py 284 0.097993 11 N pz
251 -0.097423 10 C pz 200 -0.095670 8 C py
Vector 30 Occ=2.000000D+00 E=-4.948829D-01
MO Center= 2.5D-01, -9.2D-03, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.314491 7 C s 227 -0.239147 9 C s
285 0.206178 11 N s 230 -0.193573 9 C pz
200 -0.159588 8 C py 103 -0.147697 5 C s
228 -0.144449 9 C px 111 -0.143626 5 C s
278 0.127550 11 N px 336 0.113997 13 O px
Vector 31 Occ=2.000000D+00 E=-4.777935D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252485 12 O s 339 -0.251196 13 O s
307 0.225545 12 O px 306 0.217891 12 O s
335 -0.216930 13 O s 278 -0.193780 11 N px
338 -0.173905 13 O pz 303 0.157434 12 O px
311 0.143803 12 O px 280 0.142381 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.562956D-01
MO Center= -1.3D-01, 2.1D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.201820 8 C s 368 -0.160679 14 O s
364 -0.157647 14 O s 250 -0.139805 10 C py
409 0.131404 17 H s 219 -0.120436 9 C s
251 -0.116803 10 C pz 246 -0.101884 10 C py
367 -0.101651 14 O pz 408 0.101840 17 H s
Vector 33 Occ=2.000000D+00 E=-4.519330D-01
MO Center= -3.5D-01, 3.4D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.215360 7 C s 68 0.146690 3 O s
135 0.131798 6 C pz 64 0.127936 3 O s
227 -0.127754 9 C s 66 0.125181 3 O py
111 -0.122470 5 C s 164 -0.121490 7 C pz
89 -0.107891 4 H s 280 -0.107329 11 N pz
Vector 34 Occ=2.000000D+00 E=-4.494261D-01
MO Center= -1.0D+00, -4.5D-02, -1.4D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224597 3 O py 68 0.217957 3 O s
111 -0.186786 5 C s 70 0.167122 3 O py
62 0.156624 3 O py 64 0.154627 3 O s
37 -0.127660 2 N py 8 0.124647 1 O py
169 0.124718 7 C s 89 -0.122756 4 H s
Vector 35 Occ=2.000000D+00 E=-4.282050D-01
MO Center= -3.3D-01, 9.1D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194922 7 C py 250 0.154770 10 C py
399 0.152948 16 H s 159 0.137014 7 C py
409 -0.123434 17 H s 398 0.110573 16 H s
246 0.106100 10 C py 111 0.104467 5 C s
389 0.102108 15 H s 135 -0.100903 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.009326D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169098 8 C px 365 0.141284 14 O px
193 -0.128715 8 C pz 369 0.114918 14 O px
220 0.111561 9 C px 187 0.108254 8 C px
367 -0.101879 14 O pz 162 0.096578 7 C px
361 0.096022 14 O px 195 0.094472 8 C px
Vector 37 Occ=2.000000D+00 E=-3.843911D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233568 14 O pz 368 0.227369 14 O s
193 -0.185655 8 C pz 364 0.182560 14 O s
363 0.166528 14 O pz 371 0.155434 14 O pz
366 0.143510 14 O py 189 -0.125914 8 C pz
191 -0.114387 8 C px 365 0.111281 14 O px
Vector 38 Occ=2.000000D+00 E=-3.731614D-01
MO Center= -3.5D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.247492 7 C s 227 -0.170290 9 C s
163 0.157384 7 C py 134 -0.154280 6 C py
399 0.149734 16 H s 105 0.146600 5 C py
192 -0.132618 8 C py 200 -0.132473 8 C py
398 0.121432 16 H s 250 -0.111867 10 C py
Vector 39 Occ=2.000000D+00 E=-3.473235D-01
MO Center= -1.4D+00, 2.4D-01, -1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.266560 3 O px 69 0.238101 3 O px
67 -0.202640 3 O pz 61 0.182104 3 O px
71 -0.180959 3 O pz 63 -0.138443 3 O pz
66 0.113474 3 O py 365 0.102694 14 O px
70 0.101319 3 O py 104 -0.097399 5 C px
Vector 40 Occ=2.000000D+00 E=-3.392462D-01
MO Center= -6.4D-01, 7.5D-02, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179212 1 O px 11 0.154736 1 O px
365 0.140101 14 O px 9 -0.137087 1 O pz
65 -0.125006 3 O px 3 0.122655 1 O px
13 -0.118366 1 O pz 104 -0.118423 5 C px
369 0.116477 14 O px 69 -0.112909 3 O px
Vector 41 Occ=2.000000D+00 E=-3.110926D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296520 1 O pz 13 0.266199 1 O pz
7 0.257452 1 O px 11 0.237500 1 O px
5 0.204600 1 O pz 3 0.178922 1 O px
66 -0.175586 3 O py 70 -0.155811 3 O py
43 -0.142582 2 N s 169 -0.136509 7 C s
Vector 42 Occ=2.000000D+00 E=-3.037463D-01
MO Center= 4.3D-01, 4.9D-02, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.170463 12 O pz 336 -0.160381 13 O px
313 0.145177 12 O pz 220 -0.144003 9 C px
133 0.136737 6 C px 340 -0.134064 13 O px
305 0.118460 12 O pz 162 0.114762 7 C px
332 -0.112332 13 O px 224 -0.110890 9 C px
Vector 43 Occ=2.000000D+00 E=-2.972967D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275798 12 O py 337 -0.244709 13 O py
312 0.237542 12 O py 341 -0.213447 13 O py
338 -0.193255 13 O pz 304 0.188761 12 O py
333 -0.166614 13 O py 342 -0.163791 13 O pz
309 0.150093 12 O pz 334 -0.132783 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.777227D-01
MO Center= 1.8D+00, -9.7D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.209059 13 O px 340 -0.198061 13 O px
111 0.191500 5 C s 309 -0.183779 12 O pz
227 -0.180341 9 C s 313 -0.171485 12 O pz
308 0.158232 12 O py 307 -0.155680 12 O px
312 0.145654 12 O py 332 -0.144578 13 O px
Vector 45 Occ=2.000000D+00 E=-2.622041D-01
MO Center= 8.0D-01, -2.2D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.236332 13 O px 340 0.207295 13 O px
309 -0.191034 12 O pz 313 -0.169334 12 O pz
332 0.162985 13 O px 308 0.145929 12 O py
305 -0.131615 12 O pz 312 0.130073 12 O py
162 0.121859 7 C px 249 -0.105683 10 C px
Vector 46 Occ=2.000000D+00 E=-2.377890D-01
MO Center= 5.9D-03, -1.2D-01, -6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153205 1 O px 11 0.148266 1 O px
336 -0.140352 13 O px 365 -0.131169 14 O px
340 -0.125104 13 O px 309 0.123642 12 O pz
104 -0.120062 5 C px 220 0.120293 9 C px
9 -0.115129 1 O pz 369 -0.115217 14 O px
Vector 47 Occ=2.000000D+00 E=-2.336991D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.332999 14 O py 169 0.320728 7 C s
370 -0.305380 14 O py 227 -0.283304 9 C s
362 -0.231336 14 O py 365 0.196525 14 O px
200 -0.191387 8 C py 369 0.182372 14 O px
285 0.178628 11 N s 196 0.149277 8 C py
Vector 48 Occ=0.000000D+00 E=-1.655805D-01
MO Center= -5.6D-01, 4.8D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222638 2 N px 36 0.215749 2 N px
11 -0.167929 1 O px 42 -0.168244 2 N pz
38 -0.163821 2 N pz 7 -0.158238 1 O px
32 0.142271 2 N px 365 -0.140510 14 O px
369 -0.133587 14 O px 13 0.127566 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268047D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305865 11 N py 279 0.285021 11 N py
227 0.240269 9 C s 284 0.240678 11 N pz
280 0.223958 11 N pz 312 -0.224016 12 O py
341 -0.222158 13 O py 308 -0.207857 12 O py
337 -0.208247 13 O py 275 0.188299 11 N py
Vector 50 Occ=0.000000D+00 E=-8.628189D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239149 9 C px 166 -0.233544 7 C px
253 -0.222595 10 C px 137 0.221450 6 C px
257 -0.209212 10 C px 170 -0.207302 7 C px
141 0.195831 6 C px 220 0.188394 9 C px
228 0.181205 9 C px 226 -0.177637 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.570901D-02
MO Center= -2.2D+00, -7.5D-02, -3.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.231418 5 C s 227 -0.895552 9 C s
391 -0.800258 15 H s 169 -0.795633 7 C s
142 0.681787 6 C py 91 -0.655448 4 H s
411 -0.527907 17 H s 172 0.512435 7 C pz
258 -0.455672 10 C py 140 0.450752 6 C s
Vector 52 Occ=0.000000D+00 E=-5.069853D-02
MO Center= -2.5D-01, 6.0D-01, 3.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.436653 5 C px 114 -0.338802 5 C pz
108 0.308298 5 C px 257 -0.306210 10 C px
195 0.277998 8 C px 141 -0.239378 6 C px
110 -0.229279 5 C pz 197 -0.208057 8 C pz
104 0.205147 5 C px 191 0.203877 8 C px
Vector 53 Occ=0.000000D+00 E=-2.486051D-02
MO Center= -2.1D+00, -4.4D-01, -3.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.122252 5 C s 43 -1.580269 2 N s
227 -1.206576 9 C s 169 -1.093687 7 C s
142 0.964420 6 C py 391 -0.947600 15 H s
91 0.938527 4 H s 90 0.822133 4 H s
45 -0.661635 2 N py 140 0.654516 6 C s
Vector 54 Occ=0.000000D+00 E=-1.448113D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.137510 5 C s 43 2.153153 2 N s
401 -2.142428 16 H s 391 -1.819090 15 H s
171 1.789565 7 C py 285 1.782723 11 N s
114 1.621755 5 C pz 227 -1.528129 9 C s
113 1.502366 5 C py 229 1.412035 9 C py
Vector 55 Occ=0.000000D+00 E=-4.687823D-03
MO Center= -2.6D-01, -7.9D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.948973 7 C s 411 3.624462 17 H s
258 3.323105 10 C py 229 -2.289649 9 C py
391 -1.822034 15 H s 43 -1.804166 2 N s
227 -1.666472 9 C s 111 -1.309706 5 C s
114 -1.261068 5 C pz 257 -1.204499 10 C px
Vector 56 Occ=0.000000D+00 E= 9.412026D-03
MO Center= -2.2D-01, -2.5D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.153928 9 C s 285 -3.957318 11 N s
111 -3.321540 5 C s 43 -3.265027 2 N s
142 -2.163234 6 C py 114 -1.947501 5 C pz
256 1.879709 10 C s 411 -1.842974 17 H s
200 1.785515 8 C py 172 -1.651360 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.240250D-02
MO Center= -9.1D-01, 2.6D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.522665 16 H s 391 -4.217806 15 H s
171 -4.039880 7 C py 169 2.641026 7 C s
229 -2.450540 9 C py 142 2.196554 6 C py
111 -2.030326 5 C s 141 -1.953629 6 C px
43 1.927586 2 N s 170 1.718376 7 C px
Vector 58 Occ=0.000000D+00 E= 3.038433D-02
MO Center= -8.3D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.872797 9 C px 257 -0.768400 10 C px
141 -0.637691 6 C px 230 -0.585992 9 C pz
314 0.569979 12 O s 343 -0.571393 13 O s
199 -0.560491 8 C px 286 -0.529039 11 N px
259 0.503917 10 C pz 143 0.473560 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.608299D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.453155 9 C s 111 -3.855715 5 C s
391 3.608741 15 H s 230 3.316778 9 C pz
228 2.764566 9 C px 285 -2.753599 11 N s
200 2.584412 8 C py 114 2.309121 5 C pz
142 -2.241299 6 C py 401 -2.188594 16 H s
Vector 60 Occ=0.000000D+00 E= 5.145943D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.938537 7 C px 172 -0.765040 7 C pz
257 -0.693699 10 C px 141 -0.471155 6 C px
259 0.468085 10 C pz 171 0.374035 7 C py
112 0.358821 5 C px 143 0.358244 6 C pz
228 0.345351 9 C px 195 -0.333067 8 C px
Vector 61 Occ=0.000000D+00 E= 5.737982D-02
MO Center= -5.8D-01, -2.9D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.015175 5 C s 169 -8.962432 7 C s
227 -5.216368 9 C s 142 4.686370 6 C py
43 -4.078596 2 N s 411 -3.631976 17 H s
143 3.069484 6 C pz 258 -3.011854 10 C py
172 2.555913 7 C pz 257 2.388956 10 C px
Vector 62 Occ=0.000000D+00 E= 6.709175D-02
MO Center= -1.3D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.219308 13 O s 314 -0.994390 12 O s
141 -0.935516 6 C px 257 0.797976 10 C px
143 0.717612 6 C pz 286 0.696533 11 N px
259 -0.528986 10 C pz 201 -0.516769 8 C pz
288 -0.499402 11 N pz 199 0.463658 8 C px
Vector 63 Occ=0.000000D+00 E= 7.010665D-02
MO Center= 2.9D-01, 2.7D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.590202 7 C s 111 5.383112 5 C s
285 -4.205102 11 N s 142 3.517319 6 C py
14 2.104838 1 O s 45 2.045301 2 N py
201 -1.956358 8 C pz 227 -1.943533 9 C s
314 1.842449 12 O s 401 1.819013 16 H s
Vector 64 Occ=0.000000D+00 E= 7.474068D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.824201 5 C s 43 8.346438 2 N s
142 5.317572 6 C py 227 -5.208158 9 C s
114 5.087186 5 C pz 169 -4.966805 7 C s
172 4.546414 7 C pz 72 -3.897230 3 O s
391 -3.607359 15 H s 401 -3.377709 16 H s
Vector 65 Occ=0.000000D+00 E= 7.913154D-02
MO Center= -6.1D-01, 4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.258865 5 C px 114 -1.687497 5 C pz
141 -1.047536 6 C px 257 -0.984511 10 C px
113 0.894015 5 C py 143 0.834114 6 C pz
199 -0.802993 8 C px 142 -0.653490 6 C py
44 -0.626770 2 N px 201 0.626387 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.091424D-02
MO Center= -1.0D-01, 2.1D-02, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.712816 5 C s 169 -6.030895 7 C s
142 5.977257 6 C py 227 -5.291228 9 C s
228 3.388174 9 C px 172 3.361151 7 C pz
230 3.194119 9 C pz 200 -2.675287 8 C py
43 -2.651930 2 N s 391 -2.655478 15 H s
Vector 67 Occ=0.000000D+00 E= 8.525074D-02
MO Center= -1.2D+00, 5.9D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.551021 5 C s 169 -6.832163 7 C s
171 4.687211 7 C py 401 -4.413158 16 H s
229 4.381664 9 C py 258 -4.159131 10 C py
72 3.887078 3 O s 113 3.905516 5 C py
411 -2.600017 17 H s 257 2.551273 10 C px
Vector 68 Occ=0.000000D+00 E= 8.734944D-02
MO Center= -6.3D-01, 9.6D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.475998 5 C s 169 -6.222618 7 C s
171 3.265767 7 C py 43 -3.160587 2 N s
113 2.912537 5 C py 257 2.821442 10 C px
172 2.765386 7 C pz 259 2.453115 10 C pz
391 -2.348743 15 H s 258 -2.334349 10 C py
Vector 69 Occ=0.000000D+00 E= 1.013073D-01
MO Center= 7.7D-02, -1.2D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.701837 5 C s 169 -17.524363 7 C s
258 -9.591561 10 C py 411 -9.177792 17 H s
143 5.808441 6 C pz 257 5.452599 10 C px
227 -5.037107 9 C s 229 4.544352 9 C py
142 4.320172 6 C py 198 3.444921 8 C s
Vector 70 Occ=0.000000D+00 E= 1.019151D-01
MO Center= -2.2D-01, 3.4D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.571128 9 C s 111 18.802009 5 C s
285 11.161487 11 N s 230 -9.496558 9 C pz
200 -7.985291 8 C py 228 -7.931193 9 C px
142 6.979913 6 C py 259 6.874110 10 C pz
199 6.123829 8 C px 257 5.478630 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079252D-01
MO Center= 5.8D-02, 2.2D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.073092 5 C px 257 -2.351406 10 C px
114 -2.186926 5 C pz 259 2.159141 10 C pz
343 -1.971511 13 O s 314 1.869293 12 O s
286 -1.821504 11 N px 111 1.808992 5 C s
258 -1.585169 10 C py 143 1.492381 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.118660D-01
MO Center= -4.0D-01, 3.2D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.828944 2 N s 169 -5.426887 7 C s
227 5.188443 9 C s 258 -4.971409 10 C py
411 -4.541296 17 H s 14 -4.189701 1 O s
401 3.564836 16 H s 230 3.206202 9 C pz
142 -3.183142 6 C py 199 -2.983379 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140293D-01
MO Center= 5.0D-01, 5.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.799733 12 O s 343 -3.779437 13 O s
286 -2.625243 11 N px 288 1.922714 11 N pz
141 -1.802911 6 C px 170 1.729283 7 C px
143 1.285761 6 C pz 287 -1.275378 11 N py
172 -1.234213 7 C pz 315 -1.148112 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221557D-01
MO Center= -2.9D-01, 1.4D+00, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.057329 5 C s 169 -9.767140 7 C s
171 -9.729987 7 C py 142 8.714767 6 C py
401 7.878893 16 H s 285 -6.528042 11 N s
43 -5.553698 2 N s 229 -5.431140 9 C py
228 4.633407 9 C px 391 -4.555344 15 H s
Vector 75 Occ=0.000000D+00 E= 1.235242D-01
MO Center= 1.8D-02, 4.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -4.821793 13 O s 228 4.774164 9 C px
314 4.644602 12 O s 286 -4.512728 11 N px
230 -3.764694 9 C pz 288 3.328112 11 N pz
199 -2.414851 8 C px 229 2.273202 9 C py
287 -2.163138 11 N py 201 2.045414 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.304700D-01
MO Center= -8.9D-01, 1.5D+00, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.427366 7 C s 111 -16.726285 5 C s
391 -9.694562 15 H s 171 -8.438140 7 C py
200 -8.090483 8 C py 227 -8.033002 9 C s
143 -7.699100 6 C pz 401 7.672538 16 H s
141 -6.798132 6 C px 229 -6.673968 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439058D-01
MO Center= -1.5D-01, 7.5D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.087068 7 C s 227 -19.870149 9 C s
200 -15.326271 8 C py 43 -12.901889 2 N s
114 -9.282289 5 C pz 199 7.997189 8 C px
229 -7.768171 9 C py 170 6.613393 7 C px
230 -6.074304 9 C pz 171 -5.564205 7 C py
Vector 78 Occ=0.000000D+00 E= 1.478691D-01
MO Center= 7.7D-02, 3.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.744609 7 C s 227 -18.254859 9 C s
111 -14.530387 5 C s 200 -10.711443 8 C py
199 9.969853 8 C px 229 -9.826207 9 C py
230 -9.515519 9 C pz 201 7.418675 8 C pz
171 -5.196455 7 C py 258 5.208726 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511792D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.524080 8 C px 228 -5.162988 9 C px
170 -4.612008 7 C px 257 4.555141 10 C px
112 -4.532004 5 C px 141 4.497851 6 C px
172 3.705954 7 C pz 201 -3.580274 8 C pz
143 -3.409996 6 C pz 259 -3.423346 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.513926D-01
MO Center= -1.4D-01, -3.2D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.444691 5 C s 169 -16.950022 7 C s
43 -16.807212 2 N s 143 8.035130 6 C pz
142 5.867366 6 C py 285 -5.274348 11 N s
14 5.168315 1 O s 114 -5.082399 5 C pz
259 4.652766 10 C pz 230 3.917641 9 C pz
Vector 81 Occ=0.000000D+00 E= 1.607246D-01
MO Center= -2.6D-01, 2.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.297737 9 C s 111 -27.055780 5 C s
200 21.223721 8 C py 172 -14.961176 7 C pz
199 -11.662316 8 C px 230 10.751774 9 C pz
169 -10.012600 7 C s 170 -10.040775 7 C px
285 -8.055270 11 N s 142 -7.375010 6 C py
Vector 82 Occ=0.000000D+00 E= 1.661294D-01
MO Center= 6.3D-02, 3.8D-02, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.102142 7 C s 111 17.042233 5 C s
285 -12.041183 11 N s 230 8.923913 9 C pz
227 7.901039 9 C s 113 6.166701 5 C py
200 6.104006 8 C py 228 5.887691 9 C px
171 5.756549 7 C py 45 -5.075263 2 N py
Vector 83 Occ=0.000000D+00 E= 1.727066D-01
MO Center= -4.2D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.407351 5 C s 314 -4.462169 12 O s
227 -4.311400 9 C s 343 4.005174 13 O s
286 3.825673 11 N px 228 -3.159549 9 C px
288 -3.083610 11 N pz 112 2.992167 5 C px
230 2.855051 9 C pz 172 2.554039 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762699D-01
MO Center= 2.5D-01, 5.6D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.510272 9 C s 169 -23.882402 7 C s
200 16.506227 8 C py 229 15.138987 9 C py
172 -13.610639 7 C pz 170 -13.076456 7 C px
111 -11.739903 5 C s 142 -10.173250 6 C py
140 -7.559307 6 C s 43 7.291719 2 N s
Vector 85 Occ=0.000000D+00 E= 1.770870D-01
MO Center= -6.4D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.503764 5 C s 169 -40.690343 7 C s
227 -24.041610 9 C s 142 20.100040 6 C py
172 12.634940 7 C pz 114 12.295154 5 C pz
143 10.238702 6 C pz 170 8.417818 7 C px
230 8.321191 9 C pz 113 8.120783 5 C py
Vector 86 Occ=0.000000D+00 E= 1.864278D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.770940 7 C s 227 -19.845637 9 C s
200 -11.367301 8 C py 230 -10.668866 9 C pz
199 8.404271 8 C px 142 6.744688 6 C py
229 -6.579902 9 C py 170 6.252997 7 C px
172 5.501435 7 C pz 228 -5.377346 9 C px
Vector 87 Occ=0.000000D+00 E= 1.981949D-01
MO Center= -5.4D-01, -6.1D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.437845 11 N s 227 5.962142 9 C s
229 5.905981 9 C py 230 -4.984425 9 C pz
112 -4.573119 5 C px 170 -3.699588 7 C px
343 -3.705843 13 O s 111 -3.519059 5 C s
43 -3.185503 2 N s 169 -3.138325 7 C s
Vector 88 Occ=0.000000D+00 E= 1.986033D-01
MO Center= 2.8D-01, 4.5D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.820757 9 C s 285 16.453897 11 N s
229 12.630676 9 C py 169 -12.366373 7 C s
200 10.994499 8 C py 228 -10.369223 9 C px
172 -10.130596 7 C pz 170 -8.963714 7 C px
111 -8.680241 5 C s 43 -7.468286 2 N s
Vector 89 Occ=0.000000D+00 E= 2.058170D-01
MO Center= -3.6D-01, 6.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.899153 9 C s 169 -18.056633 7 C s
200 14.015987 8 C py 172 -13.562657 7 C pz
229 11.335769 9 C py 170 -10.248966 7 C px
43 -9.985525 2 N s 111 -8.205077 5 C s
142 -7.910039 6 C py 140 -7.676403 6 C s
Vector 90 Occ=0.000000D+00 E= 2.205193D-01
MO Center= -3.4D-01, 3.0D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.352012 5 C s 169 -23.326832 7 C s
43 -13.862117 2 N s 142 10.603517 6 C py
285 -6.926016 11 N s 258 -6.793727 10 C py
391 -5.963060 15 H s 230 5.345110 9 C pz
201 -5.238607 8 C pz 411 -5.088357 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283180D-01
MO Center= 2.4D-02, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.046227 5 C s 227 -14.574491 9 C s
43 -11.485917 2 N s 200 -7.730611 8 C py
172 7.248935 7 C pz 285 -7.203344 11 N s
140 6.399750 6 C s 142 6.349281 6 C py
170 6.227120 7 C px 229 -6.211698 9 C py
Vector 92 Occ=0.000000D+00 E= 2.353511D-01
MO Center= 8.2D-02, -2.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.952010 9 C s 111 -18.036786 5 C s
285 -9.531169 11 N s 43 8.780158 2 N s
230 8.444554 9 C pz 259 -7.323545 10 C pz
228 6.131545 9 C px 142 -6.013445 6 C py
200 5.687912 8 C py 170 -5.208598 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394603D-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
----- ------------ --------------- ----- ------------ ---------------
111 5.478913 5 C s 169 -5.215383 7 C s
44 -3.246171 2 N px 200 2.644771 8 C py
230 2.355613 9 C pz 201 -2.281565 8 C pz
142 2.082840 6 C py 286 -1.758857 11 N px
172 1.455515 7 C pz 15 1.429359 1 O px
Vector 94 Occ=0.000000D+00 E= 2.480310D-01
MO Center= -7.9D-01, 5.4D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.864611 5 C s 169 -46.767737 7 C s
142 22.603855 6 C py 227 -15.304226 9 C s
230 14.070904 9 C pz 143 12.789068 6 C pz
228 11.671009 9 C px 172 9.793193 7 C pz
114 8.799963 5 C pz 285 -7.855249 11 N s
Vector 95 Occ=0.000000D+00 E= 2.516627D-01
MO Center= 4.9D-01, -5.0D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.224507 5 C s 169 -16.317760 7 C s
227 -12.179108 9 C s 142 8.766796 6 C py
143 6.774317 6 C pz 170 5.754857 7 C px
172 4.582933 7 C pz 44 -4.129258 2 N px
257 4.037480 10 C px 230 3.321187 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.589372D-01
MO Center= -8.6D-01, 3.0D-01, -9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.155372 7 C s 43 -10.180470 2 N s
111 -7.643275 5 C s 258 7.569843 10 C py
114 -7.249654 5 C pz 14 6.234348 1 O s
285 -6.092865 11 N s 401 -6.022824 16 H s
171 5.278583 7 C py 229 -5.136088 9 C py
Vector 97 Occ=0.000000D+00 E= 2.611501D-01
MO Center= 2.8D-01, 6.1D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 69.149438 5 C s 227 -43.509695 9 C s
169 -19.760422 7 C s 200 -18.972757 8 C py
172 17.777355 7 C pz 142 16.875054 6 C py
143 13.282495 6 C pz 259 11.329760 10 C pz
257 10.876834 10 C px 170 9.822134 7 C px
Vector 98 Occ=0.000000D+00 E= 2.657256D-01
MO Center= 9.7D-01, -1.0D+00, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.324630 11 N px 343 5.764511 13 O s
314 -5.672517 12 O s 112 5.290928 5 C px
288 -5.273675 11 N pz 257 -3.719017 10 C px
287 3.458148 11 N py 44 -3.152489 2 N px
170 2.701033 7 C px 114 -2.581248 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.697279D-01
MO Center= -3.4D-01, -2.1D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -23.004590 9 C s 111 21.626433 5 C s
171 -8.976418 7 C py 142 8.185105 6 C py
170 8.201197 7 C px 143 7.471139 6 C pz
200 -7.042655 8 C py 257 6.790619 10 C px
229 -6.663588 9 C py 172 6.330243 7 C pz
Vector 100 Occ=0.000000D+00 E= 2.764673D-01
MO Center= -4.1D-01, 1.9D-01, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.708267 7 C s 227 -33.978407 9 C s
111 -21.774983 5 C s 200 -20.767235 8 C py
229 -18.461480 9 C py 171 -16.366291 7 C py
170 14.885558 7 C px 199 13.634109 8 C px
258 13.634951 10 C py 142 12.996966 6 C py
Vector 101 Occ=0.000000D+00 E= 2.804128D-01
MO Center= 5.6D-01, 1.7D-01, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.445013 9 C s 111 -25.214580 5 C s
200 17.684122 8 C py 285 -15.549452 11 N s
230 15.382192 9 C pz 199 -12.681871 8 C px
172 -12.104299 7 C pz 228 12.124950 9 C px
169 -11.199444 7 C s 170 -8.139000 7 C px
Vector 102 Occ=0.000000D+00 E= 2.862710D-01
MO Center= 5.5D-01, -7.5D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.189607 11 N s 114 -10.592730 5 C pz
43 -8.010098 2 N s 46 6.521257 2 N pz
112 -6.217691 5 C px 259 5.199417 10 C pz
44 4.959882 2 N px 140 -4.983605 6 C s
230 -4.828717 9 C pz 172 -4.672904 7 C pz
Vector 103 Occ=0.000000D+00 E= 2.926662D-01
MO Center= 3.4D-01, -9.2D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.351949 5 C s 114 8.866557 5 C pz
285 8.093085 11 N s 230 8.013401 9 C pz
172 6.970482 7 C pz 171 6.860648 7 C py
113 6.196989 5 C py 223 -6.047668 9 C s
259 -5.983503 10 C pz 228 5.738705 9 C px
Vector 104 Occ=0.000000D+00 E= 3.003519D-01
MO Center= 7.4D-01, -3.8D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.070151 5 C px 114 -5.093954 5 C pz
44 -3.458440 2 N px 46 3.127086 2 N pz
141 -2.507672 6 C px 259 2.260498 10 C pz
169 2.009223 7 C s 113 1.957162 5 C py
143 1.944730 6 C pz 201 1.891085 8 C pz
Vector 105 Occ=0.000000D+00 E= 3.085364D-01
MO Center= -3.4D-01, 7.9D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.603556 5 C s 227 -25.313453 9 C s
169 -18.015178 7 C s 142 17.871090 6 C py
172 14.704171 7 C pz 170 11.417310 7 C px
143 6.023017 6 C pz 194 5.873559 8 C s
200 -5.783318 8 C py 140 5.424004 6 C s
Vector 106 Occ=0.000000D+00 E= 3.097470D-01
MO Center= -3.9D-01, 4.9D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.978121 7 C s 227 -24.398192 9 C s
200 -18.460209 8 C py 230 -18.332653 9 C pz
199 12.937572 8 C px 111 -11.896267 5 C s
228 -10.831346 9 C px 259 9.285234 10 C pz
114 -8.235188 5 C pz 44 8.117124 2 N px
Vector 107 Occ=0.000000D+00 E= 3.117608D-01
MO Center= 1.1D+00, -1.7D-01, 1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.773094 7 C s 227 -5.865901 9 C s
199 5.717395 8 C px 111 -5.570629 5 C s
228 -4.750857 9 C px 114 -4.151372 5 C pz
230 -3.940513 9 C pz 200 -3.828982 8 C py
259 2.968933 10 C pz 229 -2.881224 9 C py
Vector 108 Occ=0.000000D+00 E= 3.235503D-01
MO Center= 1.2D+00, 5.5D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.970448 9 C pz 314 -6.387333 12 O s
343 6.171544 13 O s 228 -6.116436 9 C px
286 5.749435 11 N px 201 -4.379378 8 C pz
288 -4.281144 11 N pz 199 3.613214 8 C px
200 3.583578 8 C py 227 3.140892 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349190D-01
MO Center= 7.8D-01, 3.1D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -17.698223 7 C s 111 16.628393 5 C s
114 8.038152 5 C pz 200 6.689813 8 C py
46 -5.725361 2 N pz 72 -4.801757 3 O s
44 -4.605037 2 N px 112 4.280445 5 C px
285 -4.069305 11 N s 113 4.019472 5 C py
Vector 110 Occ=0.000000D+00 E= 3.412103D-01
MO Center= -8.8D-02, 5.6D-02, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.640779 5 C s 169 -25.048724 7 C s
229 12.982495 9 C py 258 -11.405229 10 C py
171 10.790834 7 C py 72 -9.667603 3 O s
43 8.306892 2 N s 114 6.109248 5 C pz
401 -5.846792 16 H s 411 -5.350330 17 H s
Vector 111 Occ=0.000000D+00 E= 3.467066D-01
MO Center= 2.8D-02, 9.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.724071 5 C s 142 9.132550 6 C py
169 -8.078505 7 C s 114 -7.834760 5 C pz
257 6.981751 10 C px 198 6.433607 8 C s
229 6.353121 9 C py 391 -6.346979 15 H s
259 6.131519 10 C pz 201 -5.965535 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.619123D-01
MO Center= 1.2D-01, 8.9D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.604539 10 C pz 228 -10.249015 9 C px
169 -10.184335 7 C s 43 9.435898 2 N s
230 -9.391179 9 C pz 111 9.106514 5 C s
257 7.703556 10 C px 229 7.199819 9 C py
285 5.938201 11 N s 171 5.877310 7 C py
Vector 113 Occ=0.000000D+00 E= 3.675155D-01
MO Center= -5.4D-01, 3.3D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.202914 5 C s 227 -16.989478 9 C s
43 8.510048 2 N s 285 7.659459 11 N s
14 -6.783400 1 O s 72 -6.183930 3 O s
45 -6.082115 2 N py 169 -5.876524 7 C s
142 5.809562 6 C py 143 5.620764 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.780465D-01
MO Center= -4.1D-01, 9.9D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.803977 9 C s 111 -13.524950 5 C s
200 11.744332 8 C py 169 -9.815911 7 C s
172 -9.293761 7 C pz 285 8.455932 11 N s
140 -7.730507 6 C s 229 7.558151 9 C py
170 -7.226125 7 C px 142 -6.624448 6 C py
Vector 115 Occ=0.000000D+00 E= 3.848779D-01
MO Center= -1.3D+00, -4.7D-03, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 61.404495 5 C s 169 -43.318314 7 C s
43 -27.313399 2 N s 72 19.090426 3 O s
285 15.436687 11 N s 142 15.257468 6 C py
227 -12.755785 9 C s 229 10.473162 9 C py
257 9.110787 10 C px 259 8.755887 10 C pz
Vector 116 Occ=0.000000D+00 E= 3.900786D-01
MO Center= 5.6D-01, -2.8D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 53.768627 9 C s 111 -35.508572 5 C s
200 26.626236 8 C py 43 18.578189 2 N s
142 -17.795812 6 C py 172 -17.512855 7 C pz
170 -16.274836 7 C px 169 -14.978025 7 C s
199 -14.892616 8 C px 230 12.470776 9 C pz
Vector 117 Occ=0.000000D+00 E= 3.998876D-01
MO Center= 1.0D+00, -2.3D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.767428 7 C s 230 -19.246094 9 C pz
227 -15.297868 9 C s 228 -13.152647 9 C px
111 -11.858721 5 C s 287 -9.589894 11 N py
372 9.608374 14 O s 199 8.040870 8 C px
200 -7.047155 8 C py 201 6.899286 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123540D-01
MO Center= 1.1D+00, -9.5D-01, 8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.384981 11 N s 111 -34.777256 5 C s
169 14.692454 7 C s 343 -12.690134 13 O s
314 -12.593456 12 O s 227 12.523538 9 C s
228 -11.633832 9 C px 229 11.191644 9 C py
172 -9.946049 7 C pz 140 -9.465265 6 C s
Vector 119 Occ=0.000000D+00 E= 4.253996D-01
MO Center= -4.0D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.751461 5 C s 285 -19.744484 11 N s
169 -16.572629 7 C s 252 11.277012 10 C s
72 9.592210 3 O s 227 -9.385663 9 C s
136 9.307331 6 C s 143 8.383581 6 C pz
230 8.156509 9 C pz 43 -7.813004 2 N s
Vector 120 Occ=0.000000D+00 E= 4.316830D-01
MO Center= 3.4D-01, 3.0D-01, 4.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.526280 13 O s 314 9.696691 12 O s
286 -6.785875 11 N px 111 -6.627887 5 C s
288 5.339553 11 N pz 230 -4.302155 9 C pz
169 4.051506 7 C s 287 -3.824746 11 N py
43 2.975030 2 N s 142 -2.158836 6 C py
Vector 121 Occ=0.000000D+00 E= 4.375187D-01
MO Center= -9.5D-01, -8.6D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.528740 1 O s 111 25.308282 5 C s
43 -20.595020 2 N s 45 19.265281 2 N py
72 -15.924309 3 O s 142 13.692199 6 C py
285 -11.478263 11 N s 227 -11.363982 9 C s
44 -9.124617 2 N px 143 8.297630 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.417812D-01
MO Center= -2.5D-01, 6.8D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.100622 5 C s 169 -30.594649 7 C s
285 -15.709265 11 N s 230 14.072307 9 C pz
72 10.995983 3 O s 228 10.600716 9 C px
142 10.298129 6 C py 43 -8.384732 2 N s
223 7.518535 9 C s 194 7.179556 8 C s
Vector 123 Occ=0.000000D+00 E= 4.517055D-01
MO Center= 6.5D-01, -2.4D-02, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.855721 13 O s 314 15.720185 12 O s
286 -10.529357 11 N px 288 7.806523 11 N pz
287 -4.894421 11 N py 111 -3.413958 5 C s
112 -3.382773 5 C px 169 2.828801 7 C s
315 -2.700545 12 O px 346 2.335567 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.633036D-01
MO Center= -8.3D-01, 7.3D-01, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.929624 7 C s 111 -8.937551 5 C s
227 -6.945341 9 C s 200 -6.322497 8 C py
230 -5.819300 9 C pz 90 -5.565099 4 H s
199 4.694558 8 C px 223 4.463614 9 C s
228 -3.934624 9 C px 143 -3.763128 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.642511D-01
MO Center= -2.6D-01, 6.5D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.840194 13 O s 314 8.551507 12 O s
286 -5.562818 11 N px 288 3.685815 11 N pz
287 -2.455021 11 N py 257 1.400513 10 C px
315 -1.361155 12 O px 346 1.257815 13 O pz
199 1.122142 8 C px 228 -1.020004 9 C px
Vector 126 Occ=0.000000D+00 E= 4.887742D-01
MO Center= -2.0D-01, 4.7D-01, 1.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.099309 7 C s 111 23.624158 5 C s
285 -9.041289 11 N s 165 8.714821 7 C s
230 7.409290 9 C pz 43 -7.351567 2 N s
252 5.814738 10 C s 72 5.505236 3 O s
229 5.398127 9 C py 142 5.044766 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946184D-01
MO Center= 8.3D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.635263 13 O s 111 3.457101 5 C s
286 3.309212 11 N px 314 -3.247416 12 O s
169 -3.217326 7 C s 230 2.569392 9 C pz
288 -2.152726 11 N pz 257 1.813417 10 C px
114 1.680817 5 C pz 287 1.573490 11 N py
Vector 128 Occ=0.000000D+00 E= 5.064309D-01
MO Center= -3.4D-01, 3.2D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 24.131271 7 C s 285 19.175231 11 N s
111 -15.108966 5 C s 43 -15.027701 2 N s
230 -9.764188 9 C pz 223 -9.062129 9 C s
200 -8.691279 8 C py 227 -8.577222 9 C s
114 -8.130091 5 C pz 107 7.801021 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079583D-01
MO Center= -3.5D-01, 8.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.306750 9 C s 169 -29.279018 7 C s
200 22.649132 8 C py 199 -13.884741 8 C px
230 13.903636 9 C pz 172 -13.479571 7 C pz
170 -10.577746 7 C px 229 9.126866 9 C py
111 -8.347254 5 C s 285 -7.400645 11 N s
Vector 130 Occ=0.000000D+00 E= 5.161862D-01
MO Center= -6.5D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.483871 11 N s 169 6.291749 7 C s
43 -5.393328 2 N s 111 -5.039518 5 C s
107 3.173897 5 C s 228 -3.136438 9 C px
343 -2.926464 13 O s 199 2.672832 8 C px
114 -2.316992 5 C pz 223 -2.216087 9 C s
Vector 131 Occ=0.000000D+00 E= 5.297219D-01
MO Center= -2.5D-01, 6.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.999282 5 C s 227 -11.333614 9 C s
285 9.088815 11 N s 223 8.450642 9 C s
72 8.206857 3 O s 136 7.748809 6 C s
169 -7.204128 7 C s 43 -6.884862 2 N s
228 -6.559024 9 C px 230 -6.233576 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315038D-01
MO Center= -3.6D-01, 8.4D-01, 9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -8.552919 7 C s 111 8.169538 5 C s
107 -7.129141 5 C s 136 5.221345 6 C s
229 5.048405 9 C py 72 4.834874 3 O s
223 4.802861 9 C s 257 4.451909 10 C px
44 4.166632 2 N px 228 -4.020747 9 C px
Vector 133 Occ=0.000000D+00 E= 5.387758D-01
MO Center= -4.2D-01, 1.6D-01, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.780272 9 C s 169 -13.828885 7 C s
229 9.977572 9 C py 223 -9.729131 9 C s
200 9.222287 8 C py 171 8.839216 7 C py
170 -8.218374 7 C px 107 -8.124891 5 C s
142 -7.489465 6 C py 44 6.514608 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491416D-01
MO Center= -5.2D-02, 8.5D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.333843 2 N s 111 6.009909 5 C s
72 -4.322037 3 O s 227 -3.792742 9 C s
114 3.655663 5 C pz 142 3.200746 6 C py
169 -2.848633 7 C s 172 2.524598 7 C pz
46 -2.349793 2 N pz 112 2.250219 5 C px
Vector 135 Occ=0.000000D+00 E= 5.508780D-01
MO Center= -2.2D-01, 5.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.651252 2 N s 72 -12.290903 3 O s
111 12.055460 5 C s 114 9.660382 5 C pz
227 -9.112087 9 C s 44 -6.834178 2 N px
142 6.853843 6 C py 285 6.340110 11 N s
46 -6.184065 2 N pz 112 5.846694 5 C px
Vector 136 Occ=0.000000D+00 E= 5.749636D-01
MO Center= -1.1D-01, 3.8D-01, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.833983 2 N s 107 -9.025171 5 C s
285 6.888774 11 N s 72 -6.717680 3 O s
194 -5.830274 8 C s 165 5.381597 7 C s
45 4.131590 2 N py 136 3.808159 6 C s
227 -3.787874 9 C s 343 -3.516434 13 O s
Vector 137 Occ=0.000000D+00 E= 5.767223D-01
MO Center= -4.6D-01, 2.7D-01, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.623803 2 N s 107 -12.836050 5 C s
72 -10.365276 3 O s 285 10.270924 11 N s
165 7.082268 7 C s 194 -6.844351 8 C s
227 -6.098666 9 C s 45 5.766975 2 N py
142 5.718510 6 C py 136 5.578420 6 C s
Vector 138 Occ=0.000000D+00 E= 5.808817D-01
MO Center= -6.7D-01, 7.4D-01, -3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.559616 2 N s 107 -3.553343 5 C s
72 -2.775957 3 O s 285 2.631420 11 N s
142 2.058951 6 C py 44 -1.853222 2 N px
165 1.830376 7 C s 114 1.817647 5 C pz
172 1.743035 7 C pz 314 -1.746964 12 O s
Vector 139 Occ=0.000000D+00 E= 6.013535D-01
MO Center= -8.3D-01, 5.4D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.861913 9 C s 200 15.131677 8 C py
169 -14.955383 7 C s 111 -14.726506 5 C s
172 -12.671307 7 C pz 252 11.003659 10 C s
142 -10.547871 6 C py 230 10.550459 9 C pz
258 -10.160494 10 C py 199 -9.287369 8 C px
Vector 140 Occ=0.000000D+00 E= 6.124267D-01
MO Center= -5.5D-02, 9.9D-01, 5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.493496 8 C s 43 11.872287 2 N s
111 11.910358 5 C s 227 -11.879205 9 C s
142 10.176608 6 C py 165 -9.441671 7 C s
285 -8.150037 11 N s 170 7.596001 7 C px
72 -7.021227 3 O s 172 6.685654 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.316388D-01
MO Center= -1.5D+00, 2.9D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.706913 12 O s 343 -3.361143 13 O s
286 -2.601303 11 N px 228 2.573969 9 C px
288 1.889975 11 N pz 230 -1.462869 9 C pz
287 -1.242958 11 N py 257 -1.136714 10 C px
199 -1.009877 8 C px 194 0.867845 8 C s
Vector 142 Occ=0.000000D+00 E= 6.339621D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.877399 7 C s 171 -16.814458 7 C py
227 -11.719470 9 C s 229 -11.540439 9 C py
111 -10.476392 5 C s 142 10.442890 6 C py
165 -9.020888 7 C s 170 8.749878 7 C px
401 8.147524 16 H s 113 -7.887823 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371979D-01
MO Center= 1.8D-01, 5.6D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.982815 7 C s 111 -7.026655 5 C s
227 -6.792901 9 C s 171 -5.710278 7 C py
229 -4.330214 9 C py 230 -4.319123 9 C pz
194 -4.176342 8 C s 200 -4.059773 8 C py
199 3.822278 8 C px 113 -3.589062 5 C py
Vector 144 Occ=0.000000D+00 E= 6.384517D-01
MO Center= -1.5D-02, 7.0D-01, 6.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.701360 7 C s 111 -15.078991 5 C s
227 -13.821333 9 C s 230 -11.845659 9 C pz
200 -11.006027 8 C py 194 -10.405862 8 C s
199 8.401064 8 C px 285 -6.496009 11 N s
252 -6.367140 10 C s 229 -6.311960 9 C py
Vector 145 Occ=0.000000D+00 E= 6.539947D-01
MO Center= -3.9D-01, -4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.849005 11 N s 252 -8.627001 10 C s
136 8.204198 6 C s 281 -7.485963 11 N s
200 4.166295 8 C py 227 4.098567 9 C s
39 3.585945 2 N s 109 -3.596189 5 C py
14 -3.556847 1 O s 165 -3.489266 7 C s
Vector 146 Occ=0.000000D+00 E= 6.740270D-01
MO Center= -3.0D-01, 1.3D-01, 3.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.026051 5 C s 169 -17.791067 7 C s
227 -14.573405 9 C s 107 12.858123 5 C s
142 10.704737 6 C py 43 -9.361150 2 N s
172 7.808417 7 C pz 165 6.925728 7 C s
258 -6.085363 10 C py 170 5.021347 7 C px
Vector 147 Occ=0.000000D+00 E= 6.761957D-01
MO Center= -3.3D-03, 3.2D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.749233 5 C s 169 -16.925854 7 C s
227 -15.384738 9 C s 107 12.872389 5 C s
142 11.108273 6 C py 43 -9.026150 2 N s
172 8.070992 7 C pz 165 7.873683 7 C s
258 -5.770865 10 C py 170 5.712875 7 C px
Vector 148 Occ=0.000000D+00 E= 6.848294D-01
MO Center= -9.4D-01, 1.1D+00, -6.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.667498 7 C s 165 12.799821 7 C s
227 -11.404179 9 C s 136 -10.367745 6 C s
223 -10.201057 9 C s 200 -7.019167 8 C py
252 6.752098 10 C s 107 -6.272372 5 C s
229 -6.286499 9 C py 168 -5.843994 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.931540D-01
MO Center= -7.7D-01, 3.1D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.376214 5 C s 227 -13.007619 9 C s
14 -10.482616 1 O s 169 -10.013361 7 C s
257 9.010453 10 C px 45 -8.631948 2 N py
259 8.559291 10 C pz 107 8.315837 5 C s
172 7.780040 7 C pz 223 7.130473 9 C s
Vector 150 Occ=0.000000D+00 E= 7.116222D-01
MO Center= -3.6D-01, 1.7D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.667591 9 C s 252 -12.124249 10 C s
136 -10.686752 6 C s 194 -9.334605 8 C s
165 8.924799 7 C s 39 5.962083 2 N s
111 -5.089103 5 C s 43 4.412410 2 N s
226 -4.301920 9 C pz 255 -4.173396 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.186303D-01
MO Center= -5.1D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.233598 2 N pz 112 1.192639 5 C px
228 -1.194146 9 C px 282 -1.111421 11 N px
114 -1.072988 5 C pz 224 1.004954 9 C px
44 -0.988707 2 N px 39 -0.903239 2 N s
284 0.890560 11 N pz 45 -0.836492 2 N py
Vector 152 Occ=0.000000D+00 E= 7.251224D-01
MO Center= -4.6D-01, -2.2D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.481734 5 C s 252 18.965258 10 C s
169 -17.192660 7 C s 227 -15.056124 9 C s
142 9.840070 6 C py 39 8.758691 2 N s
223 -7.573669 9 C s 72 -7.278398 3 O s
136 7.110092 6 C s 143 7.119542 6 C pz
Vector 153 Occ=0.000000D+00 E= 7.552067D-01
MO Center= 4.5D-01, -1.9D-01, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.664562 9 C py 109 7.220735 5 C py
255 -6.889090 10 C pz 285 6.316898 11 N s
111 6.200280 5 C s 253 -6.061223 10 C px
227 -5.911333 9 C s 226 -5.699189 9 C pz
108 -5.536838 5 C px 194 5.113772 8 C s
Vector 154 Occ=0.000000D+00 E= 7.626534D-01
MO Center= 1.4D-01, 6.1D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.149003 13 O s 314 -1.582356 12 O s
310 1.263750 12 O s 339 -1.110012 13 O s
197 1.018027 8 C pz 226 -1.003259 9 C pz
288 -0.924822 11 N pz 196 -0.897451 8 C py
195 -0.824712 8 C px 166 0.781901 7 C px
Vector 155 Occ=0.000000D+00 E= 7.658134D-01
MO Center= 1.0D-01, -1.4D-01, 2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.487530 9 C s 252 -9.777985 10 C s
136 9.253210 6 C s 109 -9.148730 5 C py
281 8.650340 11 N s 111 7.271326 5 C s
108 5.183391 5 C px 138 -5.084499 6 C py
169 -5.060531 7 C s 285 -4.807031 11 N s
Vector 156 Occ=0.000000D+00 E= 7.731964D-01
MO Center= -1.3D+00, -3.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.042932 5 C px 314 -2.725908 12 O s
343 2.736769 13 O s 44 -2.506366 2 N px
114 -2.485288 5 C pz 286 2.339192 11 N px
46 2.077881 2 N pz 40 1.464648 2 N px
113 1.405186 5 C py 111 1.356078 5 C s
Vector 157 Occ=0.000000D+00 E= 7.886978D-01
MO Center= 8.1D-01, -3.6D-01, 8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.673453 11 N s 111 11.425542 5 C s
252 9.775363 10 C s 107 -8.552441 5 C s
314 -7.401663 12 O s 343 -7.332343 13 O s
169 -6.523311 7 C s 226 6.298173 9 C pz
227 -6.017443 9 C s 43 -5.464485 2 N s
Vector 158 Occ=0.000000D+00 E= 7.995712D-01
MO Center= 4.4D-01, -1.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.995062 10 C s 194 10.505207 8 C s
230 8.594641 9 C pz 111 7.413397 5 C s
372 -6.459607 14 O s 228 6.196044 9 C px
169 -5.990334 7 C s 285 -5.829805 11 N s
226 -5.154020 9 C pz 259 -5.098002 10 C pz
Vector 159 Occ=0.000000D+00 E= 8.266785D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.824916 7 C s 111 -8.282116 5 C s
227 -7.916176 9 C s 107 6.403540 5 C s
285 6.189589 11 N s 223 -6.094492 9 C s
196 -5.690597 8 C py 200 -5.264614 8 C py
225 -5.224013 9 C py 257 -4.779797 10 C px
Vector 160 Occ=0.000000D+00 E= 8.517307D-01
MO Center= -2.3D-02, 3.5D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.629303 11 N s 165 5.461821 7 C s
196 -4.291264 8 C py 227 -4.244447 9 C s
223 -4.023381 9 C s 230 -3.793210 9 C pz
228 -3.563240 9 C px 195 3.271578 8 C px
226 -3.116707 9 C pz 197 2.910097 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.540542D-01
MO Center= 1.0D-01, 6.3D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.305232 7 C s 223 -6.880915 9 C s
227 -6.035523 9 C s 285 6.007878 11 N s
196 -5.842613 8 C py 195 5.131772 8 C px
230 -4.895190 9 C pz 225 -4.335099 9 C py
228 -4.012128 9 C px 226 -3.075238 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.725248D-01
MO Center= -1.7D-01, 2.2D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.608489 11 N px 284 -1.855586 11 N pz
339 1.798910 13 O s 343 1.797015 13 O s
314 -1.781769 12 O s 310 -1.619177 12 O s
137 -1.256292 6 C px 283 1.180560 11 N py
166 1.114629 7 C px 226 1.073114 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.921766D-01
MO Center= -6.1D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.595390 6 C py 167 -5.703548 7 C py
197 5.271689 8 C pz 111 -5.105061 5 C s
136 -4.538289 6 C s 169 4.277863 7 C s
195 4.135322 8 C px 109 3.985681 5 C py
165 3.786029 7 C s 372 -3.790622 14 O s
Vector 164 Occ=0.000000D+00 E= 9.122156D-01
MO Center= 3.2D-01, 4.3D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.742573 9 C s 285 -8.616217 11 N s
111 -5.650099 5 C s 230 4.890136 9 C pz
196 4.781009 8 C py 200 4.671822 8 C py
228 4.575759 9 C px 39 -4.519650 2 N s
109 -3.812667 5 C py 195 -3.181004 8 C px
Vector 165 Occ=0.000000D+00 E= 9.301360D-01
MO Center= -4.3D-01, -1.4D-02, -5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.531857 9 C s 136 4.986165 6 C s
110 -4.707149 5 C pz 169 -4.708119 7 C s
165 -4.191060 7 C s 111 4.159231 5 C s
43 -4.110722 2 N s 281 4.052771 11 N s
39 -3.725475 2 N s 252 -3.627099 10 C s
Vector 166 Occ=0.000000D+00 E= 9.325983D-01
MO Center= -4.2D-01, 1.3D-01, -5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.128275 9 C s 136 6.134465 6 C s
111 5.486680 5 C s 169 -5.327559 7 C s
43 -5.088390 2 N s 165 -4.873104 7 C s
285 4.577956 11 N s 39 -4.527547 2 N s
281 4.381299 11 N s 110 -4.166418 5 C pz
Vector 167 Occ=0.000000D+00 E= 9.498450D-01
MO Center= -9.0D-03, -1.9D-01, -5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275798 2 N s 110 2.569655 5 C pz
223 -2.397234 9 C s 194 2.337962 8 C s
43 1.804587 2 N s 72 -1.616054 3 O s
109 1.406022 5 C py 138 1.137974 6 C py
111 -1.109507 5 C s 225 -1.099476 9 C py
Vector 168 Occ=0.000000D+00 E= 9.573009D-01
MO Center= 7.1D-02, 1.2D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.580661 2 N s 165 -8.916662 7 C s
194 8.681209 8 C s 223 -6.270328 9 C s
136 4.297724 6 C s 110 4.223101 5 C pz
109 4.006611 5 C py 111 -3.962280 5 C s
167 3.756242 7 C py 227 3.530174 9 C s
Vector 169 Occ=0.000000D+00 E= 9.810237D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.894013 5 C s 169 -3.032809 7 C s
165 1.930923 7 C s 227 -1.459487 9 C s
136 -1.347952 6 C s 143 1.298507 6 C pz
257 1.245167 10 C px 142 1.148608 6 C py
69 -1.111532 3 O px 197 0.921572 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.843776D-01
MO Center= -1.6D+00, 1.3D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.690271 5 C s 169 -25.880061 7 C s
227 -11.108756 9 C s 142 9.824445 6 C py
143 8.613614 6 C pz 259 5.940693 10 C pz
107 -5.591593 5 C s 257 5.425652 10 C px
165 5.226248 7 C s 72 4.852233 3 O s
Vector 171 Occ=0.000000D+00 E= 9.917527D-01
MO Center= -1.2D-02, 2.7D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.858241 5 C s 169 -6.230285 7 C s
72 2.288362 3 O s 143 2.189799 6 C pz
227 -2.070879 9 C s 314 -1.970967 12 O s
43 -1.928298 2 N s 194 1.890410 8 C s
230 1.890045 9 C pz 142 1.844903 6 C py
Vector 172 Occ=0.000000D+00 E= 1.004598D+00
MO Center= 3.4D-01, 1.3D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.754149 5 C s 169 -7.229523 7 C s
197 -6.576515 8 C pz 368 6.133785 14 O s
72 5.897151 3 O s 194 5.881550 8 C s
165 -5.701440 7 C s 196 -5.591391 8 C py
225 -5.288923 9 C py 43 -5.068775 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013734D+00
MO Center= -4.4D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.449147 13 O s 46 -1.431799 2 N pz
11 1.342972 1 O px 44 1.248834 2 N px
111 -1.171428 5 C s 15 -1.118650 1 O px
284 1.089293 11 N pz 339 -1.057763 13 O s
13 -0.979063 1 O pz 112 -0.973929 5 C px
Vector 174 Occ=0.000000D+00 E= 1.024463D+00
MO Center= -4.3D-01, -5.5D-02, -5.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.050782 3 O s 252 -7.009002 10 C s
43 -5.505351 2 N s 254 -4.257753 10 C py
107 4.130392 5 C s 44 4.098889 2 N px
165 -4.044209 7 C s 228 -3.861454 9 C px
230 -3.879837 9 C pz 259 3.579241 10 C pz
Vector 175 Occ=0.000000D+00 E= 1.030008D+00
MO Center= 1.2D+00, -1.3D+00, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.046197 11 N s 312 0.995128 12 O py
343 -0.980786 13 O s 259 0.855236 10 C pz
341 -0.858952 13 O py 342 -0.783648 13 O pz
114 -0.776118 5 C pz 339 0.749152 13 O s
346 0.730378 13 O pz 257 -0.719009 10 C px
Vector 176 Occ=0.000000D+00 E= 1.037878D+00
MO Center= -4.3D-01, 8.9D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.317998 3 O s 43 -1.980514 2 N s
227 -1.754128 9 C s 111 1.687736 5 C s
282 -1.583167 11 N px 314 1.243688 12 O s
310 1.095501 12 O s 284 0.977941 11 N pz
168 0.967239 7 C pz 46 0.912179 2 N pz
Vector 177 Occ=0.000000D+00 E= 1.049074D+00
MO Center= 7.6D-01, 3.4D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.223496 5 C s 136 14.165502 6 C s
227 -13.504753 9 C s 43 -10.331967 2 N s
223 -9.377473 9 C s 252 8.845696 10 C s
107 -8.078970 5 C s 72 7.755748 3 O s
110 -7.168497 5 C pz 39 -6.553986 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064364D+00
MO Center= -2.3D-01, -9.0D-01, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.401538 9 C s 111 -12.076949 5 C s
107 8.033371 5 C s 14 -6.973847 1 O s
229 6.978350 9 C py 142 -5.663036 6 C py
172 -5.526234 7 C pz 200 5.257735 8 C py
223 -5.131832 9 C s 170 -4.890476 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067325D+00
MO Center= 1.1D+00, -2.2D-01, 1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.063131 5 C s 343 4.317295 13 O s
314 -4.155023 12 O s 194 -3.631302 8 C s
252 -3.533083 10 C s 282 3.424219 11 N px
310 -3.393753 12 O s 136 -3.035260 6 C s
339 3.040454 13 O s 286 2.944126 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070456D+00
MO Center= -8.0D-01, -4.8D-01, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.839450 5 C s 136 -18.300101 6 C s
194 -17.890915 8 C s 252 -16.175236 10 C s
223 15.155239 9 C s 165 14.628425 7 C s
43 -12.819212 2 N s 14 9.573572 1 O s
167 -8.187615 7 C py 254 -7.505140 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078162D+00
MO Center= 1.0D+00, 5.9D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.987918 5 C s 227 -20.631046 9 C s
165 12.196286 7 C s 252 -10.529707 10 C s
142 8.676763 6 C py 169 -8.444204 7 C s
136 -7.469158 6 C s 172 7.357525 7 C pz
223 6.227693 9 C s 107 6.082789 5 C s
Vector 182 Occ=0.000000D+00 E= 1.089578D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.662302 6 C s 223 -12.109340 9 C s
39 -11.898497 2 N s 14 10.804633 1 O s
109 -8.279086 5 C py 72 -7.421871 3 O s
45 7.330338 2 N py 194 7.250351 8 C s
165 -6.910732 7 C s 111 -5.724322 5 C s
Vector 183 Occ=0.000000D+00 E= 1.095665D+00
MO Center= -1.6D-02, 2.1D-01, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.594832 6 C s 165 -6.434843 7 C s
252 6.407698 10 C s 194 5.821683 8 C s
223 -5.807316 9 C s 39 -4.045045 2 N s
110 -3.692545 5 C pz 107 -3.188488 5 C s
111 -3.038937 5 C s 254 3.045563 10 C py
Vector 184 Occ=0.000000D+00 E= 1.096607D+00
MO Center= -2.7D-02, 1.0D-01, 6.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 30.559657 10 C s 165 -27.173878 7 C s
194 23.109821 8 C s 136 20.814760 6 C s
223 -18.114116 9 C s 107 -14.613659 5 C s
254 13.034275 10 C py 110 -11.718937 5 C pz
43 -11.254995 2 N s 285 -11.174050 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107636D+00
MO Center= 5.8D-01, -1.8D-01, 7.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.137388 10 C s 136 5.014949 6 C s
165 -5.022136 7 C s 194 4.764927 8 C s
223 -4.235156 9 C s 314 3.666420 12 O s
343 -3.104754 13 O s 107 -3.066563 5 C s
254 2.931835 10 C py 43 -2.753137 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116731D+00
MO Center= -1.0D-01, 3.5D-02, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 23.118078 7 C s 136 -16.873955 6 C s
252 -12.492208 10 C s 107 9.761743 5 C s
223 9.021863 9 C s 169 -8.373249 7 C s
72 7.710422 3 O s 167 -7.334733 7 C py
227 6.998294 9 C s 194 -6.848507 8 C s
Vector 187 Occ=0.000000D+00 E= 1.119030D+00
MO Center= -1.3D-01, 6.9D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.119259 6 C s 111 14.085319 5 C s
169 -10.966481 7 C s 194 -10.226366 8 C s
223 9.510319 9 C s 110 9.311257 5 C pz
107 8.155207 5 C s 252 -8.034367 10 C s
39 7.963639 2 N s 254 -6.753951 10 C py
Vector 188 Occ=0.000000D+00 E= 1.128544D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.585810 13 O s 314 8.292764 12 O s
286 -3.899295 11 N px 288 3.100817 11 N pz
228 -2.588845 9 C px 199 2.498118 8 C px
282 -2.296725 11 N px 287 -2.026964 11 N py
252 1.787937 10 C s 201 -1.763486 8 C pz
Vector 189 Occ=0.000000D+00 E= 1.135686D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.391190 10 C s 14 14.251368 1 O s
72 -13.649121 3 O s 45 10.813256 2 N py
223 9.875293 9 C s 110 6.441596 5 C pz
39 5.836794 2 N s 108 5.297882 5 C px
227 5.231199 9 C s 44 -5.148000 2 N px
Vector 190 Occ=0.000000D+00 E= 1.152959D+00
MO Center= 2.3D-01, 3.8D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.575333 7 C s 227 -24.913570 9 C s
200 -15.109034 8 C py 136 -14.069732 6 C s
43 11.908977 2 N s 199 10.098040 8 C px
109 9.233797 5 C py 230 -8.881692 9 C pz
229 -7.462041 9 C py 170 7.301239 7 C px
Vector 191 Occ=0.000000D+00 E= 1.155025D+00
MO Center= 1.1D+00, -2.8D-01, 1.5D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.040105 13 O s 314 -10.553613 12 O s
286 7.829728 11 N px 227 -6.079598 9 C s
288 -5.827818 11 N pz 169 5.640457 7 C s
287 3.735870 11 N py 339 -3.449147 13 O s
199 3.383808 8 C px 200 -3.359759 8 C py
Vector 192 Occ=0.000000D+00 E= 1.159788D+00
MO Center= 6.1D-01, -2.4D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.875907 11 N s 111 16.973435 5 C s
227 -15.551086 9 C s 314 9.387120 12 O s
200 -7.993093 8 C py 172 7.415358 7 C pz
39 -6.519883 2 N s 229 -6.228454 9 C py
223 5.769748 9 C s 142 5.713299 6 C py
Vector 193 Occ=0.000000D+00 E= 1.168819D+00
MO Center= -6.3D-01, -1.1D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.764388 7 C s 111 -17.960327 5 C s
107 -7.716311 5 C s 39 6.949773 2 N s
200 -6.122989 8 C py 14 5.507300 1 O s
45 5.372671 2 N py 229 -4.603611 9 C py
230 -4.227633 9 C pz 171 -4.042485 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196724D+00
MO Center= 1.3D-01, 3.2D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.539277 5 C s 285 -15.133659 11 N s
169 -15.034177 7 C s 223 13.742967 9 C s
252 -13.138207 10 C s 165 9.214358 7 C s
230 9.004024 9 C pz 227 -8.817387 9 C s
228 7.460629 9 C px 142 6.793917 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197573D+00
MO Center= -3.9D-01, 5.2D-01, -2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.815974 6 C s 252 18.088218 10 C s
43 -15.216232 2 N s 165 -12.704529 7 C s
111 12.169099 5 C s 223 -9.153248 9 C s
72 7.814981 3 O s 227 -7.826755 9 C s
254 6.307237 10 C py 114 -5.454150 5 C pz
Vector 196 Occ=0.000000D+00 E= 1.202959D+00
MO Center= 3.0D-01, -1.3D-03, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.871481 13 O s 314 -5.582803 12 O s
43 4.677342 2 N s 286 3.697304 11 N px
285 -3.507375 11 N s 288 -3.458004 11 N pz
227 2.500918 9 C s 339 -2.373166 13 O s
287 2.077949 11 N py 112 2.055611 5 C px
Vector 197 Occ=0.000000D+00 E= 1.207673D+00
MO Center= -1.3D-01, -3.1D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.071547 9 C s 43 16.824994 2 N s
285 -12.487209 11 N s 223 -10.963117 9 C s
111 -9.823835 5 C s 14 -9.368560 1 O s
200 7.917518 8 C py 230 7.594116 9 C pz
169 -6.876565 7 C s 72 -6.485144 3 O s
Vector 198 Occ=0.000000D+00 E= 1.222663D+00
MO Center= 1.8D-01, 7.0D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.305430 9 C s 169 15.155632 7 C s
200 -10.472484 8 C py 107 9.327356 5 C s
194 -8.958544 8 C s 285 7.373452 11 N s
72 -6.995862 3 O s 230 -6.870534 9 C pz
199 6.574397 8 C px 14 6.118332 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230114D+00
MO Center= -9.6D-02, 2.1D-01, -6.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.322051 9 C s 227 15.754323 9 C s
169 -11.256201 7 C s 194 -10.675904 8 C s
200 9.889342 8 C py 43 8.232631 2 N s
72 -7.201235 3 O s 172 -6.523640 7 C pz
111 -6.473202 5 C s 199 -5.815494 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242798D+00
MO Center= -2.1D-01, -6.4D-02, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.360231 5 C s 136 10.903576 6 C s
109 -10.534135 5 C py 252 -9.725471 10 C s
255 9.768749 10 C pz 253 9.371776 10 C px
72 8.531186 3 O s 165 -7.948919 7 C s
108 7.370555 5 C px 223 -6.613300 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252002D+00
MO Center= 3.8D-01, -5.6D-03, 4.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -8.427464 7 C s 107 7.697270 5 C s
314 7.507370 12 O s 194 -7.239294 8 C s
165 6.679768 7 C s 223 6.625251 9 C s
136 -6.016357 6 C s 343 -6.005160 13 O s
227 5.004985 9 C s 286 -4.312394 11 N px
Vector 202 Occ=0.000000D+00 E= 1.254419D+00
MO Center= -2.7D-01, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.138978 5 C s 169 -12.739733 7 C s
194 -12.557725 8 C s 227 8.509238 9 C s
252 -8.462827 10 C s 72 7.185087 3 O s
138 7.011830 6 C py 223 7.034957 9 C s
200 6.540138 8 C py 165 5.941705 7 C s
Vector 203 Occ=0.000000D+00 E= 1.289265D+00
MO Center= 4.5D-02, -6.8D-02, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.049326 5 C s 43 -10.979346 2 N s
136 -10.801823 6 C s 14 9.759717 1 O s
252 9.449346 10 C s 223 -7.830024 9 C s
10 -7.117558 1 O s 339 7.151113 13 O s
310 -5.662052 12 O s 111 5.607041 5 C s
Vector 204 Occ=0.000000D+00 E= 1.293124D+00
MO Center= 3.2D-02, -1.2D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -13.093072 5 C s 43 12.426093 2 N s
136 12.457751 6 C s 252 -11.105617 10 C s
14 -10.570728 1 O s 111 -9.135449 5 C s
223 7.927653 9 C s 10 7.738860 1 O s
165 -7.363849 7 C s 310 -6.549601 12 O s
Vector 205 Occ=0.000000D+00 E= 1.304329D+00
MO Center= 1.8D-02, 1.4D-01, 3.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.249783 7 C s 111 10.636270 5 C s
139 -9.624606 6 C pz 252 -8.986786 10 C s
108 8.249379 5 C px 168 -8.003164 7 C pz
196 7.367200 8 C py 368 -7.330827 14 O s
109 -7.100225 5 C py 110 7.090365 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.312266D+00
MO Center= -5.5D-01, 3.1D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.243991 13 O s 314 -1.841227 12 O s
286 1.647609 11 N px 43 -1.634709 2 N s
180 1.282694 7 C dxy 108 -1.203285 5 C px
310 1.083120 12 O s 183 -1.066183 7 C dyz
114 -1.035086 5 C pz 138 0.889529 6 C py
Vector 207 Occ=0.000000D+00 E= 1.317765D+00
MO Center= -2.1D-01, 2.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.239284 11 N s 43 8.576155 2 N s
111 -8.469191 5 C s 368 6.163268 14 O s
165 -5.042845 7 C s 136 4.956316 6 C s
169 4.866402 7 C s 197 -4.808955 8 C pz
314 -4.329101 12 O s 72 -4.236292 3 O s
Vector 208 Occ=0.000000D+00 E= 1.321746D+00
MO Center= -3.0D-01, 1.6D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.653609 5 C s 252 -19.604332 10 C s
223 13.163012 9 C s 136 -12.774897 6 C s
226 -10.084249 9 C pz 227 9.201052 9 C s
255 -8.797993 10 C pz 254 -8.434982 10 C py
194 7.808360 8 C s 224 -6.367946 9 C px
Vector 209 Occ=0.000000D+00 E= 1.338778D+00
MO Center= -9.7D-01, 3.2D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.608653 6 C s 285 11.815331 11 N s
165 -9.638236 7 C s 252 -7.856968 10 C s
139 7.257412 6 C pz 109 7.012393 5 C py
168 6.808889 7 C pz 169 6.293563 7 C s
43 -6.129087 2 N s 255 -5.831012 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.348992D+00
MO Center= -4.9D-01, 2.6D-01, -5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.221887 9 C s 194 -7.878564 8 C s
39 -7.038402 2 N s 169 -6.528263 7 C s
252 -6.040366 10 C s 109 -5.443838 5 C py
196 4.270872 8 C py 219 -4.163643 9 C s
225 4.034388 9 C py 41 -3.896641 2 N py
Vector 211 Occ=0.000000D+00 E= 1.373558D+00
MO Center= -9.8D-01, 1.2D+00, -6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.034759 10 C s 194 17.874934 8 C s
223 -17.617155 9 C s 107 -14.608546 5 C s
227 11.969665 9 C s 165 -11.307357 7 C s
111 -11.029540 5 C s 197 -6.496350 8 C pz
142 -6.143059 6 C py 200 6.171444 8 C py
Vector 212 Occ=0.000000D+00 E= 1.378575D+00
MO Center= 6.3D-02, 2.4D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.110726 10 C s 165 10.181758 7 C s
111 9.897125 5 C s 107 -8.350944 5 C s
194 -7.762216 8 C s 109 7.590818 5 C py
169 -7.535364 7 C s 195 7.016622 8 C px
225 -6.720675 9 C py 196 -6.675327 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395160D+00
MO Center= 1.1D-01, -5.6D-02, -8.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.955954 8 C s 223 -9.290168 9 C s
196 -8.798216 8 C py 225 -7.953281 9 C py
136 7.860929 6 C s 111 -7.060160 5 C s
169 6.185951 7 C s 252 -5.757498 10 C s
368 5.598340 14 O s 107 -5.479812 5 C s
Vector 214 Occ=0.000000D+00 E= 1.399308D+00
MO Center= 2.9D-02, -2.1D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.125184 9 C s 196 4.623826 8 C py
225 4.493302 9 C py 194 -4.356421 8 C s
111 3.387567 5 C s 107 2.818299 5 C s
169 -2.784120 7 C s 197 2.268627 8 C pz
168 -2.045433 7 C pz 368 -2.008694 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413194D+00
MO Center= -1.6D-01, -1.6D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.322817 6 C s 165 -1.316173 7 C s
154 1.214306 6 C dyz 122 -1.123950 5 C dxy
197 -1.120734 8 C pz 137 1.058870 6 C px
151 -1.058056 6 C dxy 314 0.984809 12 O s
111 -0.960041 5 C s 107 -0.944307 5 C s
Vector 216 Occ=0.000000D+00 E= 1.430266D+00
MO Center= 2.4D-01, 8.0D-01, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.382536 7 C s 136 -15.215559 6 C s
194 -11.627900 8 C s 285 9.122139 11 N s
168 -7.307385 7 C pz 196 6.808442 8 C py
139 -6.691727 6 C pz 111 -6.099529 5 C s
225 5.762239 9 C py 227 5.666291 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446620D+00
MO Center= 6.0D-02, 4.9D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.972707 9 C s 136 24.818070 6 C s
252 24.504303 10 C s 165 -21.439534 7 C s
194 20.792483 8 C s 107 -19.734026 5 C s
169 -9.847644 7 C s 167 8.350969 7 C py
109 -8.004931 5 C py 39 -7.778879 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463705D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.436687 6 C s 194 5.421371 8 C s
223 -4.937796 9 C s 252 4.538301 10 C s
165 -4.315878 7 C s 111 4.085152 5 C s
169 -2.508618 7 C s 285 -2.442378 11 N s
39 -2.335204 2 N s 167 1.749378 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475334D+00
MO Center= -5.2D-01, 7.2D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.748866 5 C s 107 9.677423 5 C s
169 -7.935632 7 C s 165 6.968417 7 C s
171 6.443430 7 C py 138 6.074322 6 C py
196 -5.989675 8 C py 109 5.302906 5 C py
168 4.710151 7 C pz 225 -4.706389 9 C py
Vector 220 Occ=0.000000D+00 E= 1.509706D+00
MO Center= 3.7D-01, -3.3D-01, 7.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.010293 7 C s 165 -7.380668 7 C s
227 -5.708535 9 C s 136 5.564370 6 C s
194 5.143498 8 C s 111 -4.920087 5 C s
223 -4.546871 9 C s 107 -4.090161 5 C s
229 -4.083766 9 C py 258 3.919999 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513237D+00
MO Center= -2.6D-01, -7.9D-02, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -13.847506 7 C s 165 12.607382 7 C s
194 -10.236421 8 C s 136 -9.873747 6 C s
227 9.616992 9 C s 223 9.077555 9 C s
111 6.447173 5 C s 258 -6.209864 10 C py
107 6.113612 5 C s 225 6.005795 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534426D+00
MO Center= -5.0D-01, 1.6D-01, -5.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.082726 5 C s 165 -13.991579 7 C s
194 12.190694 8 C s 136 12.072362 6 C s
169 -10.416628 7 C s 252 10.327164 10 C s
227 -9.318226 9 C s 142 7.952904 6 C py
223 -7.363796 9 C s 368 6.372628 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564115D+00
MO Center= -4.0D-01, 2.6D-01, -3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.732768 5 C s 281 -6.620893 11 N s
107 6.417863 5 C s 194 5.983268 8 C s
223 -5.640460 9 C s 43 -5.473430 2 N s
227 -5.410766 9 C s 368 5.382814 14 O s
197 -5.184186 8 C pz 226 5.122612 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566555D+00
MO Center= -3.3D-01, -2.7D-02, -4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.513861 5 C s 107 4.751347 5 C s
281 -4.006585 11 N s 227 -3.773548 9 C s
43 -3.609312 2 N s 194 3.382975 8 C s
226 3.286922 9 C pz 197 -3.267346 8 C pz
368 3.128825 14 O s 223 -2.741707 9 C s
Vector 225 Occ=0.000000D+00 E= 1.598528D+00
MO Center= -5.6D-01, 3.4D-01, -5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.995647 9 C s 107 8.275794 5 C s
136 -6.273913 6 C s 111 6.029499 5 C s
194 -4.896558 8 C s 165 4.779972 7 C s
42 -3.718584 2 N pz 167 -3.435082 7 C py
39 -3.369843 2 N s 43 -3.105051 2 N s
Vector 226 Occ=0.000000D+00 E= 1.613558D+00
MO Center= -2.1D+00, -7.8D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.923650 3 O dxy 87 -0.808485 3 O dzz
84 0.677248 3 O dxz 95 0.572388 4 H px
25 0.504436 1 O dxy 82 0.503775 3 O dxx
42 0.496284 2 N pz 40 -0.480666 2 N px
97 -0.429580 4 H pz 44 0.413962 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637072D+00
MO Center= 1.9D-01, 2.2D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.174718 9 C s 227 -10.771457 9 C s
252 -8.338901 10 C s 200 -6.364601 8 C py
111 6.180735 5 C s 136 -6.020606 6 C s
172 5.261154 7 C pz 169 5.230700 7 C s
39 5.203655 2 N s 110 5.059412 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.648058D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.041981 7 C s 223 12.934206 9 C s
252 -10.200023 10 C s 281 8.874411 11 N s
136 -8.716789 6 C s 197 8.046536 8 C pz
169 -7.572306 7 C s 194 -7.605721 8 C s
368 -6.799876 14 O s 224 -6.290075 9 C px
Vector 229 Occ=0.000000D+00 E= 1.667608D+00
MO Center= -1.8D-01, -2.7D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.685476 11 N s 111 8.949922 5 C s
165 8.359861 7 C s 194 -7.991339 8 C s
224 -6.999322 9 C px 226 -7.018800 9 C pz
197 6.864531 8 C pz 41 -6.667459 2 N py
108 -6.255661 5 C px 109 5.764561 5 C py
Vector 230 Occ=0.000000D+00 E= 1.702900D+00
MO Center= -1.1D+00, -5.1D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.786244 5 C s 252 -8.649753 10 C s
223 7.536227 9 C s 109 -6.592189 5 C py
281 6.225396 11 N s 136 5.405585 6 C s
43 -4.659195 2 N s 169 -4.412124 7 C s
41 3.831529 2 N py 285 -3.593079 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709635D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.523262 13 O s 282 3.284978 11 N px
310 -3.154977 12 O s 284 -2.810683 11 N pz
283 2.011654 11 N py 136 -1.363966 6 C s
165 1.272317 7 C s 224 -1.262624 9 C px
311 1.235726 12 O px 195 1.181237 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733174D+00
MO Center= 7.3D-01, -4.2D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.497915 9 C s 281 7.087583 11 N s
39 -6.045322 2 N s 226 -4.855318 9 C pz
110 -4.686770 5 C pz 108 -4.379599 5 C px
194 -4.294314 8 C s 41 -3.723160 2 N py
252 -3.738256 10 C s 240 -3.445877 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752256D+00
MO Center= 9.6D-01, 2.8D-02, 9.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.078627 8 C s 225 -5.689707 9 C py
226 -4.626048 9 C pz 255 -4.447189 10 C pz
196 -4.329450 8 C py 253 -3.614155 10 C px
223 -3.337984 9 C s 165 -2.852450 7 C s
109 2.653736 5 C py 227 -2.608059 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759419D+00
MO Center= 5.5D-01, 2.3D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.940973 8 C s 225 -4.369087 9 C py
226 -3.880569 9 C pz 196 -3.489010 8 C py
255 -3.276371 10 C pz 223 -3.159444 9 C s
165 -2.871050 7 C s 253 -2.494035 10 C px
39 -2.389617 2 N s 169 2.207715 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797069D+00
MO Center= 4.2D-01, -2.9D-01, 3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.001217 2 N s 252 12.749444 10 C s
107 -9.757696 5 C s 223 -9.006205 9 C s
194 8.103573 8 C s 109 7.498597 5 C py
224 7.359311 9 C px 197 -7.095731 8 C pz
226 7.116796 9 C pz 42 5.897600 2 N pz
Vector 236 Occ=0.000000D+00 E= 1.800167D+00
MO Center= -2.0D-01, -4.1D-02, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.821354 11 N s 223 9.015357 9 C s
285 -7.628896 11 N s 252 -7.553606 10 C s
224 -5.148480 9 C px 39 -4.839184 2 N s
226 -4.754398 9 C pz 109 -4.704801 5 C py
225 3.755706 9 C py 136 3.719980 6 C s
Vector 237 Occ=0.000000D+00 E= 1.837289D+00
MO Center= 1.3D-01, -1.5D-01, 7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.087977 10 C s 39 13.303424 2 N s
225 -10.073002 9 C py 255 -8.462217 10 C pz
226 -7.448093 9 C pz 223 7.362135 9 C s
110 6.902289 5 C pz 109 6.519512 5 C py
253 -5.035326 10 C px 42 4.716119 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847055D+00
MO Center= -5.8D-02, 1.3D-01, 2.3D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.112657 2 N s 285 6.253536 11 N s
252 -5.748644 10 C s 165 5.030216 7 C s
136 -4.500523 6 C s 110 4.256749 5 C pz
227 -3.842606 9 C s 197 3.016334 8 C pz
368 -2.928235 14 O s 108 2.776492 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887896D+00
MO Center= 3.7D-02, 6.6D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.826018 10 C s 136 8.376614 6 C s
165 -7.973690 7 C s 107 -7.903289 5 C s
223 -7.474004 9 C s 39 4.397913 2 N s
197 -4.021542 8 C pz 194 3.792563 8 C s
254 3.365624 10 C py 368 3.312587 14 O s
Vector 240 Occ=0.000000D+00 E= 1.910061D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.942721 5 C dxy 53 0.910408 2 N dxx
86 0.844170 3 O dyz 58 -0.776873 2 N dzz
83 -0.672203 3 O dxy 82 0.633576 3 O dxx
123 0.606219 5 C dxz 69 0.588046 3 O px
151 0.563178 6 C dxy 125 -0.503900 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.918253D+00
MO Center= -9.4D-01, -8.8D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.137287 2 N s 111 9.044549 5 C s
107 -7.526290 5 C s 252 6.490127 10 C s
169 -4.872464 7 C s 136 4.732898 6 C s
122 4.294669 5 C dxy 226 3.994467 9 C pz
35 -3.950090 2 N s 138 -3.470053 6 C py
Vector 242 Occ=0.000000D+00 E= 1.952060D+00
MO Center= 8.4D-01, 4.0D-01, 1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -0.909920 11 N dxx 252 0.897495 10 C s
299 -0.838186 11 N dyz 213 0.828999 8 C dzz
326 -0.756786 12 O dxz 111 0.729219 5 C s
355 0.688997 13 O dxz 383 -0.690170 14 O dxy
387 0.674482 14 O dzz 369 0.647777 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990448D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.187230 7 C s 252 8.111590 10 C s
136 7.712527 6 C s 107 -6.978549 5 C s
281 6.031566 11 N s 223 -5.978255 9 C s
211 4.322878 8 C dyy 190 4.199824 8 C s
219 -4.146676 9 C s 197 -4.063222 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057947D+00
MO Center= -6.7D-01, -2.9D-01, -1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.945309 2 N s 111 7.408084 5 C s
252 -7.322947 10 C s 68 -4.678312 3 O s
110 4.138673 5 C pz 43 -3.847106 2 N s
41 3.599864 2 N py 281 -3.576886 11 N s
108 3.427189 5 C px 169 -3.303574 7 C s
Vector 245 Occ=0.000000D+00 E= 2.078494D+00
MO Center= -1.2D+00, -8.9D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.496367 2 N dxy 25 1.345552 1 O dxy
57 -1.133629 2 N dyz 125 0.945974 5 C dyz
121 0.846299 5 C dxx 28 -0.811465 1 O dyz
11 0.739024 1 O px 26 0.693512 1 O dxz
55 0.679714 2 N dxz 56 0.612840 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082198D+00
MO Center= 1.7D-01, -9.3D-02, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.114374 10 C dyy 409 -5.026637 17 H s
169 3.998447 7 C s 126 -3.838616 5 C dzz
248 3.421413 10 C s 111 -3.011799 5 C s
103 -2.964320 5 C s 123 -2.945317 5 C dxz
125 -2.952158 5 C dyz 42 2.577704 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115087D+00
MO Center= -5.3D-01, 4.5D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.168718 15 H s 223 6.374878 9 C s
132 -6.331907 6 C s 182 5.807851 7 C dyy
399 -5.629373 16 H s 281 5.491576 11 N s
152 -5.428141 6 C dxz 161 4.866700 7 C s
150 -4.788482 6 C dxx 151 4.689967 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148389D+00
MO Center= 1.1D+00, -7.8D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.532917 11 N dyz 325 -1.213232 12 O dxy
296 -1.195965 11 N dxy 237 1.166399 9 C dxx
295 1.132748 11 N dxx 339 -1.063695 13 O s
310 1.028516 12 O s 209 -1.015221 8 C dxy
241 1.015552 9 C dyz 267 0.871414 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.177217D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.277309 11 N dxy 326 1.216670 12 O dxz
297 1.117418 11 N dxz 300 -1.102599 11 N dzz
209 -0.973036 8 C dxy 241 0.909292 9 C dyz
325 0.908524 12 O dxy 295 0.854017 11 N dxx
238 -0.819239 9 C dxy 356 0.779001 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.198964D+00
MO Center= 5.6D-01, -4.7D-01, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.076243 11 N s 285 4.118828 11 N s
295 -3.684075 11 N dxx 89 -3.644320 4 H s
228 -3.285226 9 C px 277 -3.207776 11 N s
230 -3.188622 9 C pz 298 -3.201144 11 N dyy
252 3.180815 10 C s 300 -3.129548 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.201914D+00
MO Center= 3.0D-01, -1.5D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.935570 2 N s 252 -7.355452 10 C s
111 6.383093 5 C s 409 -5.203657 17 H s
223 5.162887 9 C s 110 4.691430 5 C pz
269 4.605062 10 C dyy 43 -4.140819 2 N s
125 -4.161266 5 C dyz 108 3.611463 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234077D+00
MO Center= -1.0D+00, 2.1D-02, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.665255 3 O s 89 -6.544883 4 H s
39 -6.384778 2 N s 285 -4.002496 11 N s
194 -3.306341 8 C s 70 -3.142072 3 O py
107 3.145582 5 C s 227 3.124702 9 C s
225 3.081498 9 C py 409 -2.949479 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343172D+00
MO Center= -9.2D-01, 2.7D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.893968 3 O s 111 8.313451 5 C s
252 7.663065 10 C s 165 -7.000959 7 C s
389 6.878385 15 H s 399 -6.698186 16 H s
182 6.596590 7 C dyy 72 -5.558643 3 O s
152 -4.672423 6 C dxz 169 -4.540342 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407608D+00
MO Center= -7.5D-01, -5.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.310685 5 C s 136 -7.116961 6 C s
39 7.009026 2 N s 10 -6.915393 1 O s
227 -6.922862 9 C s 109 6.187012 5 C py
41 -5.804881 2 N py 165 5.297938 7 C s
154 -4.080583 6 C dyz 399 3.985157 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427558D+00
MO Center= -7.1D-02, -9.9D-01, -1.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.484181 5 C s 10 6.913335 1 O s
339 5.506626 13 O s 169 -4.359795 7 C s
227 -4.066305 9 C s 41 3.826631 2 N py
12 3.252739 1 O py 252 -3.217252 10 C s
43 3.181089 2 N s 284 -3.129152 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.432881D+00
MO Center= 1.2D+00, -6.3D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.516584 12 O s 111 6.150167 5 C s
282 -4.736924 11 N px 10 4.440231 1 O s
227 -3.642699 9 C s 311 -3.574707 12 O px
339 -3.089554 13 O s 169 -2.549310 7 C s
41 2.469855 2 N py 314 2.399246 12 O s
Vector 257 Occ=0.000000D+00 E= 2.498399D+00
MO Center= -3.1D-01, 3.0D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.474499 9 C s 212 3.628247 8 C dyz
136 -3.300372 6 C s 125 -3.004065 5 C dyz
248 -2.852337 10 C s 165 2.676107 7 C s
154 -2.661671 6 C dyz 368 -2.673673 14 O s
227 -2.401954 9 C s 209 2.284325 8 C dxy
Vector 258 Occ=0.000000D+00 E= 2.512054D+00
MO Center= 3.7D-01, 5.0D-01, 7.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.207180 14 O s 136 -5.242992 6 C s
107 4.926965 5 C s 169 -4.889194 7 C s
194 -4.390631 8 C s 389 -4.051192 15 H s
154 -4.012554 6 C dyz 165 3.679260 7 C s
399 3.554272 16 H s 111 3.342880 5 C s
Vector 259 Occ=0.000000D+00 E= 2.521268D+00
MO Center= 2.0D-01, -5.3D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.567714 11 N s 223 -6.818662 9 C s
111 -5.375799 5 C s 169 5.165479 7 C s
310 5.178572 12 O s 136 5.131299 6 C s
339 5.148915 13 O s 165 -4.397220 7 C s
230 -4.251253 9 C pz 368 4.185644 14 O s
Vector 260 Occ=0.000000D+00 E= 2.535514D+00
MO Center= 1.7D-01, 3.0D-01, 5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.055417 13 O s 310 -3.131616 12 O s
282 2.819665 11 N px 284 -2.271539 11 N pz
165 -2.074058 7 C s 169 2.078985 7 C s
342 -1.646825 13 O pz 111 -1.621749 5 C s
311 1.608144 12 O px 368 1.594707 14 O s
Vector 261 Occ=0.000000D+00 E= 2.540032D+00
MO Center= 1.6D-01, 9.6D-01, 6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.297108 7 C s 165 7.237702 7 C s
368 -6.753405 14 O s 197 5.221145 8 C pz
281 4.857031 11 N s 111 4.646627 5 C s
223 3.796004 9 C s 136 -3.743765 6 C s
182 -3.666508 7 C dyy 210 3.611304 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.577056D+00
MO Center= 4.7D-01, -2.7D-01, 4.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.819725 11 N s 368 -5.778585 14 O s
223 4.149046 9 C s 230 -3.901185 9 C pz
409 3.872678 17 H s 228 -3.636236 9 C px
190 3.537913 8 C s 339 3.301572 13 O s
269 -3.077089 10 C dyy 197 3.036020 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590009D+00
MO Center= 5.5D-01, -7.8D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.916324 5 C s 223 -8.001829 9 C s
252 7.440980 10 C s 285 -6.199004 11 N s
169 -5.088943 7 C s 269 -4.567646 10 C dyy
409 4.232492 17 H s 123 3.592030 5 C dxz
39 -3.561834 2 N s 248 -3.365176 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652457D+00
MO Center= -1.7D+00, 1.3D-01, -2.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.431330 3 O s 136 -7.178216 6 C s
43 7.111449 2 N s 39 6.408505 2 N s
165 6.036534 7 C s 227 6.055638 9 C s
223 5.649820 9 C s 399 5.084042 16 H s
182 -4.445967 7 C dyy 252 -3.710600 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700734D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.830325 7 C px 104 -0.707126 5 C px
164 -0.626306 7 C pz 158 -0.618090 7 C px
133 0.593449 6 C px 106 0.537224 5 C pz
100 0.493292 5 C px 160 0.464614 7 C pz
135 -0.455984 6 C pz 129 -0.449653 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730173D+00
MO Center= -6.4D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.886716 6 C px 314 0.820117 12 O s
310 0.752770 12 O s 249 -0.727239 10 C px
135 -0.669286 6 C pz 129 -0.625102 6 C px
339 -0.610584 13 O s 282 -0.577094 11 N px
104 0.564608 5 C px 251 0.553659 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774511D+00
MO Center= 7.6D-02, 3.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.935623 8 C px 343 0.714343 13 O s
193 -0.704858 8 C pz 104 -0.677329 5 C px
187 -0.627716 8 C px 220 0.613490 9 C px
112 0.607792 5 C px 249 -0.580913 10 C px
257 -0.510427 10 C px 106 0.503118 5 C pz
Vector 268 Occ=0.000000D+00 E= 2.826816D+00
MO Center= 3.7D-01, 4.3D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.674637 12 O s 343 -1.351734 13 O s
286 -1.311634 11 N px 288 1.073341 11 N pz
220 -0.887799 9 C px 39 -0.834058 2 N s
191 0.766002 8 C px 287 -0.679987 11 N py
222 0.668285 9 C pz 225 0.664283 9 C py
Vector 269 Occ=0.000000D+00 E= 2.840234D+00
MO Center= -8.1D-01, 9.6D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.508847 2 N s 227 -6.109145 9 C s
389 -4.733295 15 H s 111 4.197960 5 C s
110 3.755704 5 C pz 136 -3.269584 6 C s
223 -3.265463 9 C s 196 -2.882194 8 C py
194 2.798874 8 C s 200 -2.760920 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904514D+00
MO Center= -7.7D-02, 1.9D-01, 1.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.647425 10 C s 227 7.322511 9 C s
223 -5.488696 9 C s 254 5.386093 10 C py
14 -4.963062 1 O s 409 4.427746 17 H s
165 4.273148 7 C s 169 -4.113976 7 C s
200 4.129555 8 C py 45 -3.641372 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914063D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.761301 7 C s 252 6.866276 10 C s
39 -5.608374 2 N s 111 -4.371594 5 C s
110 -4.048896 5 C pz 399 3.857693 16 H s
254 3.373065 10 C py 227 -3.007103 9 C s
167 -2.949932 7 C py 72 -2.866048 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977358D+00
MO Center= -2.4D-01, 5.3D-01, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.004724 12 O s 339 1.001992 13 O s
282 0.922672 11 N px 343 0.770901 13 O s
284 -0.698326 11 N pz 314 -0.629299 12 O s
220 -0.609720 9 C px 133 0.599162 6 C px
162 -0.600142 7 C px 249 0.590607 10 C px
Vector 273 Occ=0.000000D+00 E= 2.984014D+00
MO Center= -3.7D-01, 8.3D-01, -4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.405612 12 O s 111 0.763341 5 C s
227 -0.691434 9 C s 285 -0.666821 11 N s
343 -0.628175 13 O s 288 0.559733 11 N pz
286 -0.523905 11 N px 282 -0.510471 11 N px
145 0.459806 6 C dxy 287 -0.456929 11 N py
Vector 274 Occ=0.000000D+00 E= 3.053104D+00
MO Center= -3.2D-01, 6.6D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.615835 2 N s 72 -4.641452 3 O s
68 4.600497 3 O s 111 -4.148259 5 C s
169 4.137599 7 C s 165 -3.725904 7 C s
136 2.604281 6 C s 310 -2.030413 12 O s
14 -2.013070 1 O s 339 -1.933814 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071999D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.143269 13 O s 314 -1.507067 12 O s
286 1.191065 11 N px 339 -1.186045 13 O s
111 0.957699 5 C s 310 0.835108 12 O s
288 -0.803699 11 N pz 220 0.703090 9 C px
224 -0.618390 9 C px 222 -0.589368 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105303D+00
MO Center= -5.5D-01, 3.7D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.129889 2 N s 72 -5.015378 3 O s
68 4.462835 3 O s 14 -4.198179 1 O s
111 -4.134881 5 C s 368 3.337114 14 O s
107 3.192686 5 C s 10 3.023981 1 O s
285 -3.033524 11 N s 227 2.550060 9 C s
Vector 277 Occ=0.000000D+00 E= 3.135219D+00
MO Center= -5.2D-01, -1.1D+00, -1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.076914 1 O s 227 -10.741412 9 C s
10 -10.337353 1 O s 45 7.112468 2 N py
72 -7.019931 3 O s 43 -6.780851 2 N s
68 5.600885 3 O s 169 5.480338 7 C s
200 -4.908288 8 C py 111 4.764586 5 C s
Vector 278 Occ=0.000000D+00 E= 3.142347D+00
MO Center= 2.5D-01, -7.0D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.185543 5 C s 227 -9.457248 9 C s
72 7.855070 3 O s 285 -6.851361 11 N s
339 -6.821615 13 O s 68 -6.769903 3 O s
343 6.443877 13 O s 14 -6.034405 1 O s
310 -5.087883 12 O s 169 -4.977683 7 C s
Vector 279 Occ=0.000000D+00 E= 3.145886D+00
MO Center= 2.0D+00, -9.6D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.323617 12 O s 343 -10.693517 13 O s
310 -9.576044 12 O s 339 7.666702 13 O s
286 -6.291120 11 N px 288 4.397346 11 N pz
287 -2.862258 11 N py 324 2.414823 12 O dxx
327 2.385705 12 O dyy 329 2.375865 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176292D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.026342 14 O s 252 13.899758 10 C s
165 -13.399361 7 C s 223 -12.702144 9 C s
136 9.581194 6 C s 197 -7.143226 8 C pz
107 -6.863833 5 C s 194 6.790707 8 C s
254 5.478611 10 C py 111 5.242346 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199775D+00
MO Center= -3.2D-01, 7.3D-01, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.274871 9 C s 43 5.483077 2 N s
136 -4.634741 6 C s 72 -3.846009 3 O s
111 -3.346517 5 C s 169 2.920458 7 C s
254 -2.466275 10 C py 110 2.282390 5 C pz
165 -2.192765 7 C s 39 2.148683 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207225D+00
MO Center= -1.5D-01, 2.0D-01, -8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.664469 13 O s 310 1.543220 12 O s
343 0.882488 13 O s 261 0.768315 10 C dxy
314 -0.757870 12 O s 252 -0.706879 10 C s
282 -0.700445 11 N px 267 -0.607206 10 C dxy
226 -0.537451 9 C pz 264 -0.469179 10 C dyz
Vector 283 Occ=0.000000D+00 E= 3.225099D+00
MO Center= -3.5D-01, 2.4D-01, -3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.207340 1 O s 169 -5.018752 7 C s
111 4.509186 5 C s 10 -3.536737 1 O s
43 -3.466706 2 N s 45 3.188883 2 N py
223 -2.874722 9 C s 368 2.852951 14 O s
227 2.612025 9 C s 230 2.575977 9 C pz
Vector 284 Occ=0.000000D+00 E= 3.230921D+00
MO Center= -8.2D-02, 4.3D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.165899 5 C s 43 5.971501 2 N s
285 5.572626 11 N s 252 -5.007647 10 C s
368 4.595860 14 O s 169 4.452099 7 C s
223 -4.469119 9 C s 14 -4.169060 1 O s
39 3.327299 2 N s 10 3.145457 1 O s
Vector 285 Occ=0.000000D+00 E= 3.233640D+00
MO Center= -1.6D-01, 4.7D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.124993 5 C s 43 -4.779012 2 N s
169 -3.907483 7 C s 285 -3.735845 11 N s
223 3.247849 9 C s 368 -3.141514 14 O s
310 -3.078620 12 O s 14 2.997637 1 O s
252 2.891174 10 C s 10 -2.425136 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252198D+00
MO Center= -5.7D-01, 5.4D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.396138 5 C s 227 -8.124779 9 C s
169 -7.271936 7 C s 43 -5.748062 2 N s
72 4.916467 3 O s 194 4.903486 8 C s
142 4.770982 6 C py 68 -4.721558 3 O s
39 3.821258 2 N s 172 3.375823 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277413D+00
MO Center= -3.5D-01, 9.3D-01, 4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.257156 14 O s 136 2.784319 6 C s
223 -2.611812 9 C s 165 -2.488619 7 C s
39 2.140659 2 N s 197 -2.015577 8 C pz
43 -1.931954 2 N s 252 1.923530 10 C s
167 1.831412 7 C py 72 1.443349 3 O s
Vector 288 Occ=0.000000D+00 E= 3.278155D+00
MO Center= -3.9D-01, 8.7D-01, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.900948 14 O s 136 3.547203 6 C s
223 -3.267829 9 C s 165 -3.232845 7 C s
39 2.843011 2 N s 252 2.642685 10 C s
43 -2.571523 2 N s 197 -2.452149 8 C pz
167 2.332187 7 C py 171 2.008892 7 C py
Vector 289 Occ=0.000000D+00 E= 3.338920D+00
MO Center= -1.2D-01, 5.5D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.715168 6 C s 227 8.642521 9 C s
169 -7.807125 7 C s 252 -6.911939 10 C s
109 -4.932438 5 C py 200 4.407601 8 C py
229 4.170119 9 C py 167 4.125148 7 C py
138 -4.075314 6 C py 254 -3.824367 10 C py
Vector 290 Occ=0.000000D+00 E= 3.357985D+00
MO Center= -1.2D-01, 5.9D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.664957 5 C s 194 -6.043119 8 C s
136 -5.716616 6 C s 252 -5.443645 10 C s
223 4.403500 9 C s 165 4.112269 7 C s
254 -3.569963 10 C py 197 2.894233 8 C pz
167 -2.771550 7 C py 285 2.625713 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358327D+00
MO Center= -9.8D-02, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 10.421307 5 C s 194 -7.199381 8 C s
136 -7.157979 6 C s 252 -6.282333 10 C s
165 5.041009 7 C s 223 5.063210 9 C s
254 -3.785506 10 C py 167 -3.398200 7 C py
285 3.264750 11 N s 197 2.943580 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.390749D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.589100 5 C s 227 -6.315817 9 C s
111 5.414416 5 C s 252 -5.136921 10 C s
165 4.948933 7 C s 109 -4.105605 5 C py
43 -3.922226 2 N s 108 3.259013 5 C px
255 3.222950 10 C pz 142 3.179986 6 C py
Vector 293 Occ=0.000000D+00 E= 3.406952D+00
MO Center= -9.0D-02, 7.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.956659 8 C s 136 5.146631 6 C s
227 4.264717 9 C s 109 -3.735889 5 C py
107 -3.528930 5 C s 165 -3.104114 7 C s
138 -3.052013 6 C py 111 -2.850004 5 C s
230 2.655459 9 C pz 399 -2.448753 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411838D+00
MO Center= -1.1D-01, 9.1D-01, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.665591 13 O s 310 1.558614 12 O s
194 1.091039 8 C s 282 -0.742901 11 N px
136 0.720285 6 C s 213 -0.721032 8 C dzz
122 -0.716109 5 C dxy 284 0.687231 11 N pz
206 -0.674937 8 C dyz 209 -0.645847 8 C dxy
Vector 295 Occ=0.000000D+00 E= 3.418640D+00
MO Center= -1.6D-01, 4.3D-01, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.200795 12 O s 339 -2.091003 13 O s
282 -1.056287 11 N px 314 -1.056067 12 O s
343 0.972229 13 O s 209 -0.855955 8 C dxy
284 0.822644 11 N pz 238 -0.797633 9 C dxy
194 0.761289 8 C s 125 0.741134 5 C dyz
Vector 296 Occ=0.000000D+00 E= 3.429385D+00
MO Center= -4.5D-01, 9.3D-01, -8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.255709 7 C s 194 -4.647463 8 C s
252 -4.554166 10 C s 223 4.529088 9 C s
136 -4.424888 6 C s 167 -3.799723 7 C py
139 -3.350338 6 C pz 197 3.286455 8 C pz
39 2.951849 2 N s 110 2.534157 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485109D+00
MO Center= -7.9D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.179059 6 C s 165 -7.998204 7 C s
107 -7.788207 5 C s 223 -7.392012 9 C s
252 7.055955 10 C s 111 -5.625998 5 C s
109 -5.260985 5 C py 254 4.510349 10 C py
43 -4.416058 2 N s 110 -3.971053 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.487949D+00
MO Center= -2.0D-01, 5.3D-01, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.866197 6 C s 310 -1.473769 12 O s
339 1.390424 13 O s 223 -1.128447 9 C s
165 -1.014643 7 C s 241 0.978977 9 C dyz
107 -0.954724 5 C s 109 -0.855405 5 C py
169 0.843582 7 C s 266 -0.801272 10 C dxx
Vector 299 Occ=0.000000D+00 E= 3.499181D+00
MO Center= -4.0D-01, 6.7D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.186418 12 O s 339 -2.101198 13 O s
282 -1.458967 11 N px 284 1.023794 11 N pz
314 -1.014562 12 O s 154 -1.003820 6 C dyz
343 0.886406 13 O s 122 0.846526 5 C dxy
123 0.704609 5 C dxz 151 0.695755 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.513145D+00
MO Center= -4.6D-01, 5.8D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.897286 7 C s 227 -7.718120 9 C s
200 -4.400039 8 C py 229 -4.251709 9 C py
136 4.041807 6 C s 41 3.386419 2 N py
224 3.342940 9 C px 125 3.227653 5 C dyz
226 3.202464 9 C pz 154 3.117189 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553202D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.118901 9 C s 194 7.811477 8 C s
165 -5.923782 7 C s 43 -4.178491 2 N s
252 4.081771 10 C s 197 -3.124213 8 C pz
255 2.883095 10 C pz 227 -2.682446 9 C s
389 2.670060 15 H s 107 2.580571 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569427D+00
MO Center= -1.6D-02, 2.4D-02, -6.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.259471 12 O s 343 -1.180378 13 O s
241 1.011110 9 C dyz 237 0.994831 9 C dxx
267 0.937525 10 C dxy 213 0.748612 8 C dzz
242 -0.713814 9 C dzz 231 -0.685818 9 C dxx
209 -0.670097 8 C dxy 270 -0.672279 10 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579611D+00
MO Center= -1.7D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.929961 10 C s 223 -8.645423 9 C s
107 -8.296560 5 C s 194 5.374152 8 C s
136 5.323416 6 C s 165 -4.740691 7 C s
196 -4.296959 8 C py 254 4.070455 10 C py
169 4.041836 7 C s 399 -3.620758 16 H s
Vector 304 Occ=0.000000D+00 E= 3.607808D+00
MO Center= -2.4D+00, -2.8D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.899355 4 H px 94 -0.682171 4 H pz
95 -0.520430 4 H px 228 0.424297 9 C px
97 0.395746 4 H pz 93 0.381317 4 H py
199 -0.298483 8 C px 286 -0.299260 11 N px
230 -0.290999 9 C pz 267 -0.272169 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614466D+00
MO Center= -2.3D-01, 5.4D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -1.000019 8 C s 266 0.974056 10 C dxx
238 0.947144 9 C dxy 125 0.913457 5 C dyz
184 0.868990 7 C dzz 242 -0.845116 9 C dzz
209 0.796112 8 C dxy 151 -0.791497 6 C dxy
225 0.788942 9 C py 212 -0.778655 8 C dyz
Vector 306 Occ=0.000000D+00 E= 3.623055D+00
MO Center= 1.9D-01, 2.2D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.576138 8 C s 225 -6.420547 9 C py
165 -4.809161 7 C s 223 -4.614468 9 C s
196 -3.817539 8 C py 136 3.539832 6 C s
197 -3.121665 8 C pz 254 2.947909 10 C py
409 2.926454 17 H s 248 -2.753161 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668445D+00
MO Center= -2.0D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.933961 11 N s 111 -4.326599 5 C s
223 -3.230253 9 C s 252 2.998724 10 C s
110 -2.826857 5 C pz 107 -2.594383 5 C s
138 -2.512728 6 C py 270 -2.366357 10 C dyz
219 2.336994 9 C s 225 2.161263 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710531D+00
MO Center= -1.1D+00, -3.1D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.148477 2 N px 112 -1.060656 5 C px
38 -0.874059 2 N pz 114 0.848452 5 C pz
32 -0.839513 2 N px 339 0.823492 13 O s
267 -0.818905 10 C dxy 343 -0.811898 13 O s
44 0.772270 2 N px 286 -0.736127 11 N px
Vector 309 Occ=0.000000D+00 E= 3.743742D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.449915 10 C s 125 -2.895900 5 C dyz
138 -2.752532 6 C py 41 -2.458860 2 N py
165 -2.337353 7 C s 107 -2.306974 5 C s
180 2.222678 7 C dxy 197 -2.184565 8 C pz
270 2.076209 10 C dyz 110 -1.993295 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804674D+00
MO Center= -2.9D-01, 6.6D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.078350 8 C s 223 17.492978 9 C s
107 17.394625 5 C s 136 -14.804641 6 C s
165 14.399740 7 C s 252 -14.100081 10 C s
167 -6.654319 7 C py 154 6.259023 6 C dyz
254 -6.158199 10 C py 197 6.023295 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833660D+00
MO Center= -1.3D+00, 2.1D-01, -1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.444686 7 C s 252 -7.187411 10 C s
136 -5.586335 6 C s 43 5.173911 2 N s
223 4.761932 9 C s 39 3.766553 2 N s
72 -2.987036 3 O s 226 -2.865502 9 C pz
14 -2.797547 1 O s 169 2.692002 7 C s
Vector 312 Occ=0.000000D+00 E= 3.843069D+00
MO Center= -1.3D+00, 2.2D+00, -5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.680466 15 H px 395 -0.578727 15 H px
402 0.551699 16 H px 394 -0.503317 15 H pz
397 0.444367 15 H pz 405 -0.443185 16 H px
404 -0.418120 16 H pz 150 -0.400643 6 C dxx
339 0.399738 13 O s 310 -0.393528 12 O s
Vector 313 Occ=0.000000D+00 E= 3.865933D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.857128 17 H px 415 -0.793097 17 H px
314 -0.695813 12 O s 267 -0.685507 10 C dxy
414 -0.645410 17 H pz 339 0.610130 13 O s
417 0.592481 17 H pz 261 0.577920 10 C dxy
286 0.570316 11 N px 282 0.558749 11 N px
Vector 314 Occ=0.000000D+00 E= 3.897208D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.705257 12 O s 343 -0.683431 13 O s
402 -0.667899 16 H px 405 0.614943 16 H px
392 0.557927 15 H px 395 -0.522802 15 H px
404 0.513479 16 H pz 180 -0.484327 7 C dxy
407 -0.481141 16 H pz 286 -0.463799 11 N px
Vector 315 Occ=0.000000D+00 E= 3.899965D+00
MO Center= -4.7D-01, 4.9D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.828255 7 C s 252 -6.505346 10 C s
194 -5.842001 8 C s 223 5.758593 9 C s
136 -5.399304 6 C s 107 5.258368 5 C s
254 -2.810207 10 C py 285 2.342547 11 N s
226 -2.222631 9 C pz 210 -2.050674 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922070D+00
MO Center= -2.8D-01, 3.0D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.001098 10 C s 223 -3.911945 9 C s
169 3.876466 7 C s 269 -3.532825 10 C dyy
136 -3.497822 6 C s 409 3.317083 17 H s
109 3.003782 5 C py 248 -2.957214 10 C s
41 -2.856052 2 N py 108 -2.791706 5 C px
Vector 317 Occ=0.000000D+00 E= 3.954114D+00
MO Center= -5.9D-01, 6.9D-01, -4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.961650 6 C s 223 -4.479580 9 C s
389 4.256988 15 H s 132 -3.236512 6 C s
43 -3.104081 2 N s 154 2.754861 6 C dyz
151 2.737142 6 C dxy 125 2.410676 5 C dyz
150 -2.225567 6 C dxx 165 -2.120000 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982010D+00
MO Center= -7.3D-01, -2.5D-02, -9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.133346 7 C s 111 3.897541 5 C s
136 -3.871602 6 C s 43 -3.385805 2 N s
165 3.300806 7 C s 399 2.479219 16 H s
182 -2.150141 7 C dyy 161 -2.035733 7 C s
107 1.954291 5 C s 125 1.805072 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019404D+00
MO Center= -4.3D-01, 1.4D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.388651 10 C s 107 8.981524 5 C s
136 -7.801441 6 C s 165 6.120077 7 C s
223 5.310087 9 C s 227 4.154765 9 C s
226 -4.045051 9 C pz 111 -3.469452 5 C s
248 3.322447 10 C s 103 -3.259843 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028434D+00
MO Center= -4.9D-01, 7.0D-01, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.390222 7 C s 136 -9.182504 6 C s
194 -6.614857 8 C s 107 5.949135 5 C s
182 -5.045527 7 C dyy 399 4.944773 16 H s
223 4.870940 9 C s 161 -4.399369 7 C s
389 -4.110353 15 H s 132 3.827004 6 C s
Vector 321 Occ=0.000000D+00 E= 4.067889D+00
MO Center= -9.3D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.875364 5 C s 252 -2.723634 10 C s
111 -2.232839 5 C s 255 2.093009 10 C pz
136 -2.046714 6 C s 126 -1.786910 5 C dzz
253 1.739952 10 C px 90 1.597972 4 H s
10 1.561558 1 O s 114 -1.552235 5 C pz
Vector 322 Occ=0.000000D+00 E= 4.091301D+00
MO Center= -4.8D-02, 4.6D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.606686 10 C s 269 -4.016034 10 C dyy
248 -3.677004 10 C s 409 3.474484 17 H s
111 2.671229 5 C s 161 2.541093 7 C s
136 -2.314944 6 C s 169 -2.319485 7 C s
132 -2.297535 6 C s 239 2.186855 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117407D+00
MO Center= -5.7D-01, 3.0D-01, -6.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.569136 7 C s 39 4.524385 2 N s
136 -4.534396 6 C s 194 -4.405937 8 C s
248 3.825938 10 C s 132 3.550374 6 C s
409 -3.471402 17 H s 190 3.426244 8 C s
103 -3.154132 5 C s 161 -3.135359 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166252D+00
MO Center= 6.7D-02, 2.9D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.572553 9 C s 252 -5.044878 10 C s
227 -4.318457 9 C s 165 -4.235430 7 C s
154 -3.780562 6 C dyz 389 -3.499439 15 H s
169 3.376278 7 C s 399 3.302077 16 H s
136 3.179322 6 C s 151 -3.093663 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193774D+00
MO Center= 4.5D-01, 9.5D-02, 6.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -3.600742 7 C s 107 3.355761 5 C s
168 3.340185 7 C pz 139 3.198567 6 C pz
196 -2.804315 8 C py 138 2.684568 6 C py
109 2.507819 5 C py 166 2.163163 7 C px
108 -2.035626 5 C px 39 -1.858854 2 N s
Vector 326 Occ=0.000000D+00 E= 4.195036D+00
MO Center= 9.2D-02, 3.9D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.634191 7 C s 168 -3.985625 7 C pz
139 -3.710955 6 C pz 107 -3.322691 5 C s
196 3.186895 8 C py 138 -2.868572 6 C py
109 -2.732736 5 C py 108 2.454952 5 C px
136 -2.343127 6 C s 166 -2.302250 7 C px
Vector 327 Occ=0.000000D+00 E= 4.230887D+00
MO Center= -1.0D+00, 1.2D+00, -6.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.003380 5 C s 169 -5.782767 7 C s
136 5.109072 6 C s 107 -4.224871 5 C s
125 -3.781910 5 C dyz 122 -3.334199 5 C dxy
109 -3.045706 5 C py 154 -2.659317 6 C dyz
399 -2.517754 16 H s 138 -2.203142 6 C py
Vector 328 Occ=0.000000D+00 E= 4.349773D+00
MO Center= -3.9D-01, -3.5D-01, -7.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.973483 10 C pz 109 5.796682 5 C py
225 -5.037628 9 C py 138 4.920458 6 C py
253 -4.909062 10 C px 226 -4.833969 9 C pz
169 4.505658 7 C s 139 4.355609 6 C pz
168 4.335884 7 C pz 196 -4.132403 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365821D+00
MO Center= -6.5D-02, 6.3D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.479936 9 C dyz 223 -6.758901 9 C s
194 6.421826 8 C s 209 5.067719 8 C dxy
132 -5.038388 6 C s 268 -4.945564 10 C dxz
252 4.731895 10 C s 136 4.565346 6 C s
181 4.552255 7 C dxz 122 -4.529019 5 C dxy
Vector 330 Occ=0.000000D+00 E= 4.468752D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.856627 10 C s 409 -4.099280 17 H s
389 3.700639 15 H s 165 -3.070884 7 C s
269 2.854676 10 C dyy 107 -2.813281 5 C s
194 2.694810 8 C s 111 -2.522636 5 C s
227 2.490939 9 C s 241 2.456292 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592159D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.468978 16 H s 389 4.263534 15 H s
182 3.607295 7 C dyy 151 2.959930 6 C dxy
107 -2.938628 5 C s 152 -2.914876 6 C dxz
165 2.809133 7 C s 111 -2.591182 5 C s
252 -2.595255 10 C s 154 2.487223 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692487D+00
MO Center= 4.5D-01, -4.5D-02, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.613862 5 C s 409 -3.411651 17 H s
269 3.115794 10 C dyy 227 -2.811517 9 C s
239 -2.097278 9 C dxz 285 2.078359 11 N s
103 -2.037268 5 C s 241 1.778346 9 C dyz
126 -1.691934 5 C dzz 252 1.632078 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704579D+00
MO Center= 9.6D-01, -3.9D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.252581 5 C s 227 -1.947661 9 C s
409 -1.776677 17 H s 169 -1.714470 7 C s
269 1.696880 10 C dyy 296 -1.343520 11 N dxy
103 -1.312231 5 C s 252 1.245985 10 C s
223 -1.225460 9 C s 238 1.195936 9 C dxy
Vector 334 Occ=0.000000D+00 E= 4.720307D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.917203 2 N dyz 47 0.907757 2 N dxx
57 -0.809334 2 N dyz 53 -0.757596 2 N dxx
52 -0.586222 2 N dzz 122 -0.566020 5 C dxy
125 0.476519 5 C dyz 58 0.460192 2 N dzz
69 -0.453751 3 O px 48 -0.393439 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.726655D+00
MO Center= 1.0D+00, -6.6D-01, 9.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.209782 11 N s 223 4.398176 9 C s
252 -3.479798 10 C s 194 -3.033008 8 C s
241 2.981851 9 C dyz 111 -2.824686 5 C s
39 -2.604261 2 N s 224 -2.585542 9 C px
107 2.540657 5 C s 225 2.211513 9 C py
Vector 336 Occ=0.000000D+00 E= 4.748445D+00
MO Center= -9.7D-01, -3.0D-01, -1.5D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.918650 2 N s 103 3.309439 5 C s
248 -3.073605 10 C s 123 3.028584 5 C dxz
39 -2.875058 2 N s 132 -2.837067 6 C s
194 2.824813 8 C s 409 2.831863 17 H s
126 2.799299 5 C dzz 252 2.804145 10 C s
Vector 337 Occ=0.000000D+00 E= 4.752726D+00
MO Center= -1.4D+00, -4.7D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.147442 2 N dxy 48 1.129441 2 N dxy
55 -0.906941 2 N dxz 126 0.901904 5 C dzz
49 0.796366 2 N dxz 56 -0.657283 2 N dyy
52 -0.617172 2 N dzz 43 0.585933 2 N s
50 0.534443 2 N dyy 103 0.499303 5 C s
Vector 338 Occ=0.000000D+00 E= 4.810120D+00
MO Center= -2.0D+00, -9.1D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.018413 3 O px 61 -0.822827 3 O px
67 -0.767150 3 O pz 63 0.619832 3 O pz
69 -0.617577 3 O px 71 0.473838 3 O pz
66 0.431489 3 O py 52 0.416963 2 N dzz
58 -0.388380 2 N dzz 122 0.376578 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.818408D+00
MO Center= 2.3D-01, 9.6D-01, 8.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.883464 9 C s 223 3.746667 9 C s
111 3.096735 5 C s 252 -3.082029 10 C s
200 -2.679482 8 C py 165 2.387532 7 C s
241 -2.057660 9 C dyz 239 2.033501 9 C dxz
238 -1.797241 9 C dxy 172 1.759545 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848350D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.310766 12 O s 343 -1.270037 13 O s
295 1.020049 11 N dxx 299 0.982646 11 N dyz
286 -0.965587 11 N px 288 0.738845 11 N pz
340 0.735172 13 O px 289 -0.653545 11 N dxx
293 -0.646167 11 N dyz 228 0.626027 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852419D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.297888 10 C s 226 2.260878 9 C pz
169 -1.863142 7 C s 223 -1.805537 9 C s
194 -1.732503 8 C s 225 1.659785 9 C py
107 -1.634771 5 C s 227 1.611312 9 C s
110 -1.432532 5 C pz 254 1.392716 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857567D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082751 1 O px 3 -0.876125 1 O px
9 -0.819710 1 O pz 11 -0.772551 1 O px
5 0.663289 1 O pz 13 0.583197 1 O pz
44 -0.559770 2 N px 15 0.470691 1 O px
8 0.457506 1 O py 46 0.399651 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.882961D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.264377 9 C s 308 0.816307 12 O py
337 -0.802270 13 O py 304 -0.663520 12 O py
338 -0.662630 13 O pz 333 0.657352 13 O py
200 0.637009 8 C py 230 0.632303 9 C pz
309 0.631636 12 O pz 169 -0.626555 7 C s
Vector 344 Occ=0.000000D+00 E= 4.934388D+00
MO Center= -4.5D-01, -8.2D-01, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.620682 5 C s 227 -4.874260 9 C s
142 2.498581 6 C py 269 -1.926464 10 C dyy
172 1.872819 7 C pz 200 -1.705732 8 C py
409 1.591133 17 H s 170 1.556370 7 C px
241 -1.368764 9 C dyz 229 -1.352842 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951543D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.289936 8 C s 252 -1.813506 10 C s
259 -1.755546 10 C pz 230 1.708517 9 C pz
225 -1.636839 9 C py 226 -1.481121 9 C pz
258 -1.299218 10 C py 409 -1.262144 17 H s
45 1.155844 2 N py 269 1.062274 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958726D+00
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.255802 9 C px 343 1.202558 13 O s
199 1.188951 8 C px 365 -1.190013 14 O px
314 -1.007618 12 O s 286 0.954657 11 N px
361 0.941090 14 O px 367 0.885352 14 O pz
369 0.854984 14 O px 201 -0.745130 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975131D+00
MO Center= -2.7D-01, -8.5D-01, -8.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.826634 5 C s 136 2.793805 6 C s
45 -2.011262 2 N py 169 -1.948521 7 C s
194 1.928149 8 C s 14 -1.903292 1 O s
68 -1.694001 3 O s 165 -1.618762 7 C s
72 1.546509 3 O s 252 -1.521673 10 C s
Vector 348 Occ=0.000000D+00 E= 5.006945D+00
MO Center= 2.1D-02, 2.6D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.373574 7 C s 270 -2.700158 10 C dyz
125 2.540039 5 C dyz 227 -2.491643 9 C s
200 -2.113697 8 C py 151 1.997705 6 C dxy
105 1.973191 5 C py 222 -1.980059 9 C pz
251 -1.768272 10 C pz 154 1.711760 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050398D+00
MO Center= 1.0D+00, -3.6D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.732463 11 N s 281 -6.058537 11 N s
111 -3.794422 5 C s 169 2.900247 7 C s
252 2.743058 10 C s 343 -2.729556 13 O s
314 -2.703656 12 O s 224 2.458352 9 C px
225 -2.338689 9 C py 230 -2.215030 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063841D+00
MO Center= -2.4D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.374081 11 N s 281 -3.477100 11 N s
252 3.388922 10 C s 223 -3.038793 9 C s
111 -2.772003 5 C s 152 2.515757 6 C dxz
165 -2.182325 7 C s 226 2.171882 9 C pz
107 -2.143694 5 C s 224 2.153966 9 C px
Vector 351 Occ=0.000000D+00 E= 5.107354D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.520053 11 N dxx 299 1.527624 11 N dyz
339 1.318597 13 O s 310 -1.299882 12 O s
282 1.062490 11 N px 336 1.018953 13 O px
300 -0.917393 11 N dzz 309 -0.779489 12 O pz
284 -0.765425 11 N pz 293 -0.725579 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.193977D+00
MO Center= -1.4D+00, -3.4D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.137203 2 N s 111 -4.367424 5 C s
169 3.119312 7 C s 110 2.615137 5 C pz
285 2.563418 11 N s 125 -2.470076 5 C dyz
72 2.415506 3 O s 55 2.065983 2 N dxz
154 -2.020802 6 C dyz 43 -1.976398 2 N s
Vector 353 Occ=0.000000D+00 E= 5.254744D+00
MO Center= -1.4D+00, -5.9D-01, -2.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.529380 2 N s 111 -2.597027 5 C s
122 2.307726 5 C dxy 54 -1.885075 2 N dxy
58 -1.750963 2 N dzz 169 1.758920 7 C s
10 -1.689135 1 O s 35 -1.586070 2 N s
68 -1.563238 3 O s 107 -1.535416 5 C s
Vector 354 Occ=0.000000D+00 E= 5.324827D+00
MO Center= 5.7D-01, 1.3D+00, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.178847 9 C s 169 -4.997617 7 C s
200 4.123329 8 C py 196 -3.747567 8 C py
225 -3.690531 9 C py 168 2.743743 7 C pz
212 2.544966 8 C dyz 138 2.455116 6 C py
166 2.460888 7 C px 172 -2.311551 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.376958D+00
MO Center= -9.0D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.960125 2 N s 125 3.428927 5 C dyz
109 2.822342 5 C py 154 2.638206 6 C dyz
110 2.563014 5 C pz 136 -2.496114 6 C s
72 -2.445840 3 O s 252 -2.442658 10 C s
225 -2.364602 9 C py 122 2.306553 5 C dxy
Vector 356 Occ=0.000000D+00 E= 5.452388D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.649434 11 N s 39 3.522531 2 N s
241 2.830646 9 C dyz 297 -2.770305 11 N dxz
219 2.475582 9 C s 296 2.006780 11 N dxy
285 1.922317 11 N s 230 1.809560 9 C pz
240 1.801422 9 C dyy 110 1.772590 5 C pz
Vector 357 Occ=0.000000D+00 E= 5.688988D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.965597 2 N dyz 124 2.606998 5 C dyy
136 2.559317 6 C s 169 2.489472 7 C s
132 -2.476293 6 C s 123 -2.309636 5 C dxz
125 1.802570 5 C dyz 55 -1.766512 2 N dxz
269 1.671296 10 C dyy 66 -1.526767 3 O py
Vector 358 Occ=0.000000D+00 E= 5.905870D+00
MO Center= -2.0D+00, -7.7D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.311668 5 C dxy 39 2.270251 2 N s
110 2.038205 5 C pz 109 1.886376 5 C py
54 1.849135 2 N dxy 136 -1.857666 6 C s
42 1.832130 2 N pz 125 -1.828902 5 C dyz
67 1.532787 3 O pz 111 1.511233 5 C s
Vector 359 Occ=0.000000D+00 E= 6.063599D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.608583 11 N s 252 -2.474507 10 C s
223 2.462038 9 C s 277 2.056697 11 N s
107 1.896091 5 C s 194 -1.611161 8 C s
295 1.554580 11 N dxx 307 1.471812 12 O px
165 1.440341 7 C s 300 1.235269 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.219780D+00
MO Center= 4.3D-01, 1.1D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.221602 5 C s 165 2.833880 7 C s
223 2.643166 9 C s 212 -2.530334 8 C dyz
252 -2.535023 10 C s 169 -2.418725 7 C s
210 -2.309151 8 C dxz 399 -2.256242 16 H s
182 2.238394 7 C dyy 213 -2.070577 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244149D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.927043 11 N px 307 1.417176 12 O px
280 -1.386051 11 N pz 343 1.278021 13 O s
314 -1.250824 12 O s 324 -1.195983 12 O dxx
282 1.118553 11 N px 338 -1.071817 13 O pz
357 -1.074927 13 O dyz 279 0.892925 11 N py
Vector 362 Occ=0.000000D+00 E= 6.262458D+00
MO Center= -9.0D-01, -7.2D-01, -1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.742564 6 C s 223 -2.234682 9 C s
165 -2.099072 7 C s 122 -1.991150 5 C dxy
37 1.934445 2 N py 252 1.919898 10 C s
8 1.885593 1 O py 154 -1.780813 6 C dyz
111 1.624815 5 C s 56 -1.583709 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551568D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893252 1 O dxx 23 -0.757350 1 O dzz
22 0.668499 1 O dyz 24 -0.440900 1 O dxx
80 0.372479 3 O dyz 29 0.369104 1 O dzz
77 -0.363326 3 O dxy 28 -0.333175 1 O dyz
20 0.327856 1 O dxz 76 0.234694 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576064D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038289 13 O dxy 349 0.853262 13 O dxz
321 0.663581 12 O dyy 323 -0.665752 12 O dzz
354 -0.495720 13 O dxy 355 -0.412788 13 O dxz
111 0.346559 5 C s 322 -0.342950 12 O dyz
327 -0.320652 12 O dyy 329 0.319328 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639929D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.161927 12 O dyz 282 0.881770 11 N px
310 -0.707605 12 O s 339 0.707824 13 O s
284 -0.626580 11 N pz 348 -0.596575 13 O dxy
328 -0.591006 12 O dyz 351 -0.560362 13 O dyz
347 0.548539 13 O dxx 354 0.455305 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.643919D+00
MO Center= -2.0D+00, -1.3D-02, -2.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.040539 3 O dxy 81 -0.747961 3 O dzz
78 0.700326 3 O dxz 83 -0.611729 3 O dxy
19 0.465884 1 O dxy 87 0.437355 3 O dzz
84 -0.410732 3 O dxz 79 0.375017 3 O dyy
76 0.372885 3 O dxx 20 0.287407 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.654028D+00
MO Center= -4.6D-01, -1.5D+00, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.965954 9 C s 227 1.657518 9 C s
194 -1.634086 8 C s 20 1.573868 1 O dxz
165 1.371290 7 C s 169 -1.349017 7 C s
252 -1.309475 10 C s 225 1.141577 9 C py
43 -1.076827 2 N s 196 0.964173 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675238D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.836469 3 O dyz 76 0.802490 3 O dxx
86 -0.521156 3 O dyz 82 -0.504212 3 O dxx
81 -0.486687 3 O dzz 77 -0.402850 3 O dxy
380 0.403791 14 O dyz 377 -0.360271 14 O dxy
19 -0.335559 1 O dxy 343 0.330045 13 O s
Vector 369 Occ=0.000000D+00 E= 6.686413D+00
MO Center= 5.1D-01, 1.3D+00, 1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.934228 14 O dyz 377 -0.847973 14 O dxy
376 0.648644 14 O dxx 343 0.552327 13 O s
386 -0.500108 14 O dyz 379 -0.468873 14 O dyy
383 0.453659 14 O dxy 286 0.439740 11 N px
310 -0.390153 12 O s 80 -0.380601 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695459D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.761989 10 C s 226 2.949402 9 C pz
225 2.197608 9 C py 194 -1.880324 8 C s
255 1.887381 10 C pz 285 -1.884555 11 N s
196 1.827372 8 C py 169 -1.495099 7 C s
136 -1.335417 6 C s 227 1.320753 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705645D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.180239 11 N s 223 -2.654106 9 C s
225 1.988655 9 C py 281 1.642467 11 N s
224 -1.248731 9 C px 322 1.163438 12 O dyz
252 1.093690 10 C s 368 -1.092793 14 O s
229 1.079153 9 C py 39 -1.056364 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775907D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.081833 12 O dxy 320 0.872199 12 O dxz
325 -0.780624 12 O dxy 352 -0.688632 13 O dzz
350 0.648506 13 O dyy 326 -0.623716 12 O dxz
296 -0.505936 11 N dxy 358 0.495346 13 O dzz
356 -0.462020 13 O dyy 351 -0.346023 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788770D+00
MO Center= 1.0D+00, 1.2D+00, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.755486 10 C s 226 2.103302 9 C pz
223 -1.875339 9 C s 209 -1.682429 8 C dxy
241 -1.560281 9 C dyz 255 1.509053 10 C pz
169 -1.463115 7 C s 225 1.403311 9 C py
212 -1.258820 8 C dyz 165 -1.234582 7 C s
Vector 374 Occ=0.000000D+00 E= 6.790360D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.166189 1 O dxy 25 -0.834590 1 O dxy
22 -0.827665 1 O dyz 28 0.595662 1 O dyz
20 0.591686 1 O dxz 21 0.546195 1 O dyy
77 -0.525280 3 O dxy 252 -0.487887 10 C s
26 -0.422816 1 O dxz 27 -0.376508 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.842528D+00
MO Center= 1.9D+00, -9.6D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.917709 12 O dxy 320 0.861184 12 O dxz
107 -0.821830 5 C s 325 -0.635331 12 O dxy
326 -0.599876 12 O dxz 352 0.577614 13 O dzz
348 -0.563548 13 O dxy 350 -0.553914 13 O dyy
268 -0.488501 10 C dxz 43 0.481919 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873463D+00
MO Center= 1.1D+00, -1.1D+00, 9.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.023742 2 N s 252 -0.980641 10 C s
320 -0.878792 12 O dxz 349 0.871659 13 O dxz
223 0.751538 9 C s 319 0.726362 12 O dxy
255 -0.672134 10 C pz 43 0.664651 2 N s
136 -0.606208 6 C s 282 -0.567094 11 N px
Vector 377 Occ=0.000000D+00 E= 6.873716D+00
MO Center= -8.0D-01, -8.4D-01, -1.5D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.873838 2 N s 252 -1.249590 10 C s
136 -1.221869 6 C s 223 1.183960 9 C s
43 1.068755 2 N s 111 -1.017666 5 C s
109 0.983988 5 C py 110 0.831605 5 C pz
19 0.827322 1 O dxy 255 -0.816651 10 C pz
Vector 378 Occ=0.000000D+00 E= 6.915605D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916062 14 O dzz 377 0.904709 14 O dxy
378 0.742222 14 O dxz 387 0.676796 14 O dzz
383 -0.663501 14 O dxy 376 0.653893 14 O dxx
384 -0.544310 14 O dxz 382 -0.481790 14 O dxx
209 -0.463127 8 C dxy 213 0.449370 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025211D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.460814 2 N s 68 -2.158614 3 O s
110 2.104769 5 C pz 252 -1.713374 10 C s
78 1.403373 3 O dxz 42 1.347407 2 N pz
41 1.246913 2 N py 126 -1.221922 5 C dzz
136 -1.218740 6 C s 84 -1.192790 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052308D+00
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.534875 5 C s 169 -1.761087 7 C s
223 -1.673849 9 C s 227 -1.479788 9 C s
252 1.037476 10 C s 219 0.988638 9 C s
142 0.916232 6 C py 285 -0.891330 11 N s
39 -0.868375 2 N s 107 0.851277 5 C s
Vector 381 Occ=0.000000D+00 E= 7.127865D+00
MO Center= -1.7D+00, -2.8D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.860323 3 O s 109 2.861817 5 C py
136 -2.845010 6 C s 72 -2.313089 3 O s
252 2.133725 10 C s 41 -2.040422 2 N py
43 2.029347 2 N s 70 -2.015514 3 O py
40 1.980333 2 N px 89 -1.948371 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174733D+00
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.430987 9 C s 212 2.019580 8 C dyz
169 1.924703 7 C s 68 -1.753577 3 O s
211 1.190735 8 C dyy 165 -1.141220 7 C s
210 -1.139555 8 C dxz 378 1.087981 14 O dxz
384 -1.075476 14 O dxz 241 1.060914 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214088D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.662919 12 O s 339 -3.662284 13 O s
282 -2.352191 11 N px 284 1.703184 11 N pz
311 -1.576894 12 O px 342 1.246095 13 O pz
351 -1.186287 13 O dyz 283 -1.090193 11 N py
357 0.958564 13 O dyz 341 -0.940757 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255598D+00
MO Center= 5.2D-01, 1.1D+00, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.648238 14 O s 165 -5.384469 7 C s
223 -5.342289 9 C s 252 5.148792 10 C s
194 4.215095 8 C s 197 -4.214410 8 C pz
136 3.140955 6 C s 213 -2.734037 8 C dzz
371 -2.674091 14 O pz 190 -2.607553 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258311D+00
MO Center= -7.2D-01, -7.7D-01, -1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.236604 1 O s 368 3.752660 14 O s
165 -3.277942 7 C s 41 3.231214 2 N py
136 2.866636 6 C s 12 2.269048 1 O py
111 2.272854 5 C s 197 -2.174425 8 C pz
223 -2.152274 9 C s 109 -2.109148 5 C py
Vector 386 Occ=0.000000D+00 E= 7.273023D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.931994 2 N py 72 -1.875026 3 O s
111 -1.870283 5 C s 71 -1.713492 3 O pz
89 -1.708644 4 H s 86 1.693128 3 O dyz
80 -1.614448 3 O dyz 109 -1.300118 5 C py
69 -1.214115 3 O px 83 1.161056 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295196D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.289440 11 N s 227 -3.322371 9 C s
339 3.304122 13 O s 310 3.287025 12 O s
230 -3.178296 9 C pz 228 -2.949543 9 C px
169 2.692797 7 C s 277 -1.908532 11 N s
200 -1.751471 8 C py 282 -1.757868 11 N px
Vector 388 Occ=0.000000D+00 E= 8.517747D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.336002 5 C s 132 4.675147 6 C s
107 4.026684 5 C s 169 -4.002281 7 C s
161 3.407287 7 C s 43 -2.991073 2 N s
165 3.001919 7 C s 248 2.684179 10 C s
103 2.643434 5 C s 136 2.400934 6 C s
Vector 389 Occ=0.000000D+00 E= 8.551060D+00
MO Center= -6.6D-03, 1.7D-01, 8.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.471271 10 C s 223 4.332592 9 C s
111 3.632684 5 C s 219 3.174245 9 C s
285 -3.000923 11 N s 161 -2.922085 7 C s
252 2.542332 10 C s 169 -2.272047 7 C s
132 -2.081734 6 C s 136 -2.024431 6 C s
Vector 390 Occ=0.000000D+00 E= 8.664581D+00
MO Center= -1.1D-01, 6.1D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.750148 5 C s 111 -3.995532 5 C s
190 -3.680167 8 C s 103 3.622781 5 C s
285 3.427952 11 N s 169 3.355992 7 C s
194 -3.041248 8 C s 223 -2.995173 9 C s
219 -2.870923 9 C s 161 -2.523383 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743165D+00
MO Center= -4.9D-02, 8.7D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.794590 8 C s 107 5.454633 5 C s
190 4.364882 8 C s 103 2.903780 5 C s
213 -2.437174 8 C dzz 202 -2.378372 8 C dxx
207 -2.387632 8 C dzz 205 -2.354554 8 C dyy
165 -2.284773 7 C s 211 -2.229692 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808474D+00
MO Center= -2.3D-01, 6.9D-01, 6.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.531254 7 C s 136 5.441602 6 C s
223 5.170039 9 C s 169 5.022329 7 C s
227 -4.876106 9 C s 252 -4.817841 10 C s
219 2.804368 9 C s 132 2.769028 6 C s
161 -2.727276 7 C s 248 -2.688118 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895362D+00
MO Center= -1.9D-01, 5.9D-01, 7.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.475555 10 C s 223 6.890235 9 C s
165 6.591653 7 C s 136 -6.403438 6 C s
194 -6.290612 8 C s 107 6.028506 5 C s
248 -2.495072 10 C s 132 -2.314301 6 C s
161 2.298404 7 C s 219 2.169385 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256575D+01
MO Center= 4.3D-01, -7.6D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.353151 11 N s 281 -5.304737 11 N s
39 4.938178 2 N s 35 4.223691 2 N s
111 3.753444 5 C s 289 2.507839 11 N dxx
292 2.511994 11 N dyy 294 2.511102 11 N dzz
169 -2.146826 7 C s 298 2.046153 11 N dyy
Vector 395 Occ=0.000000D+00 E= 1.258450D+01
MO Center= -1.9D-01, -6.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.435958 2 N s 111 5.622806 5 C s
35 5.161244 2 N s 277 4.361452 11 N s
281 4.260122 11 N s 169 -3.003731 7 C s
47 -2.515167 2 N dxx 52 -2.512937 2 N dzz
50 -2.499377 2 N dyy 53 -2.162236 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760901D+01
MO Center= 4.6D-01, -8.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.137331 2 N s 169 4.900083 7 C s
335 -4.240530 13 O s 306 -4.181989 12 O s
64 4.038951 3 O s 339 -3.939873 13 O s
310 -3.884513 12 O s 72 -3.747720 3 O s
68 3.699914 3 O s 111 -3.510839 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764495D+01
MO Center= -3.2D-01, -4.0D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.207655 5 C s 227 -7.825174 9 C s
43 -6.608393 2 N s 72 4.859737 3 O s
64 -4.752820 3 O s 68 -4.566043 3 O s
142 3.529651 6 C py 285 -3.436249 11 N s
169 -3.244360 7 C s 306 -3.134295 12 O s
Vector 398 Occ=0.000000D+00 E= 1.769885D+01
MO Center= 8.0D-01, 1.5D+00, 2.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.126249 14 O s 364 7.039054 14 O s
111 6.319117 5 C s 227 -4.387009 9 C s
223 -4.334275 9 C s 165 -3.555520 7 C s
194 3.454185 8 C s 376 -3.154039 14 O dxx
381 -3.164979 14 O dzz 379 -3.148933 14 O dyy
Vector 399 Occ=0.000000D+00 E= 1.775889D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.248956 1 O s 10 -7.093070 1 O s
6 -6.268625 1 O s 72 -5.055495 3 O s
45 4.812278 2 N py 68 4.239779 3 O s
64 3.894578 3 O s 43 -3.620809 2 N s
169 3.063672 7 C s 18 2.820492 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777387D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.901753 12 O s 343 -5.900886 13 O s
310 -5.653266 12 O s 339 5.596817 13 O s
306 -5.313441 12 O s 335 5.238710 13 O s
286 -3.134667 11 N px 318 2.372850 12 O dxx
321 2.364391 12 O dyy 323 2.364600 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.468998D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.256884 5 C s 169 -7.000706 7 C s
165 4.567427 7 C s 223 4.413712 9 C s
161 3.657567 7 C s 285 -3.649025 11 N s
107 3.490903 5 C s 132 3.292213 6 C s
43 -2.797029 2 N s 157 -2.718516 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554834D+01
MO Center= 7.5D-02, 8.0D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.224925 8 C s 165 -6.534880 7 C s
169 4.002144 7 C s 252 -3.658614 10 C s
190 3.623523 8 C s 136 3.386130 6 C s
186 -3.214054 8 C s 248 -2.938123 10 C s
213 -2.462087 8 C dzz 211 -2.408205 8 C dyy
Vector 403 Occ=0.000000D+00 E= 3.564351D+01
MO Center= -3.5D-01, 6.1D-01, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.171860 5 C s 285 -4.057857 11 N s
169 -3.958166 7 C s 223 3.927918 9 C s
136 -3.839682 6 C s 248 3.633356 10 C s
132 -3.583798 6 C s 111 3.430423 5 C s
128 2.591633 6 C s 219 2.555074 9 C s
Vector 404 Occ=0.000000D+00 E= 3.567577D+01
MO Center= -2.7D-01, 1.2D+00, 3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.062634 9 C s 227 -5.077751 9 C s
194 -4.939348 8 C s 136 4.887260 6 C s
165 -3.512686 7 C s 132 3.316271 6 C s
161 -3.332736 7 C s 128 -2.620951 6 C s
111 2.437662 5 C s 200 -2.398117 8 C py
Vector 405 Occ=0.000000D+00 E= 3.596103D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.296750 5 C s 103 4.991407 5 C s
99 -4.255362 5 C s 124 -3.289996 5 C dyy
126 -3.280123 5 C dzz 43 -3.138705 2 N s
252 -3.131381 10 C s 121 -3.049405 5 C dxx
169 2.803725 7 C s 115 -2.662791 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632444D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.722831 9 C s 252 -5.822356 10 C s
194 -4.329180 8 C s 219 3.996422 9 C s
248 -3.910019 10 C s 215 -3.056469 9 C s
132 -2.952572 6 C s 169 2.813351 7 C s
244 2.708625 10 C s 161 2.451898 7 C s
Vector 407 Occ=0.000000D+00 E= 5.057980D+01
MO Center= 3.8D-01, -7.6D-01, 8.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.836083 11 N s 39 5.720971 2 N s
111 5.233768 5 C s 277 -4.314045 11 N s
273 3.444074 11 N s 35 3.404765 2 N s
31 -2.898289 2 N s 169 -2.690588 7 C s
298 2.085727 11 N dyy 272 -2.025907 11 N s
Vector 408 Occ=0.000000D+00 E= 5.084989D+01
MO Center= -1.3D-01, -6.9D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.516474 2 N s 111 6.213775 5 C s
281 5.128599 11 N s 35 4.040685 2 N s
169 -3.750030 7 C s 277 3.680740 11 N s
31 -3.463959 2 N s 273 -2.911601 11 N s
53 -2.304088 2 N dxx 56 -2.245962 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706826D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.809259 9 C s 339 4.948845 13 O s
310 4.794820 12 O s 285 3.716766 11 N s
335 3.594389 13 O s 343 -3.573221 13 O s
306 3.501313 12 O s 314 -3.455047 12 O s
200 3.393881 8 C py 169 -3.213021 7 C s
Vector 410 Occ=0.000000D+00 E= 6.721062D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.526077 14 O s 223 -5.393515 9 C s
364 4.918668 14 O s 360 -4.268877 14 O s
165 -3.901013 7 C s 194 3.472043 8 C s
252 3.301830 10 C s 285 3.225522 11 N s
197 -3.190103 8 C pz 136 3.107626 6 C s
Vector 411 Occ=0.000000D+00 E= 6.752806D+01
MO Center= -1.3D+00, -1.1D+00, -2.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.271728 5 C s 43 -10.718203 2 N s
227 -8.342794 9 C s 14 7.370622 1 O s
10 -6.737473 1 O s 142 4.404958 6 C py
6 -4.292350 1 O s 169 -4.076640 7 C s
72 3.744501 3 O s 2 3.662090 1 O s
Vector 412 Occ=0.000000D+00 E= 6.754029D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.673822 12 O s 343 -6.455242 13 O s
310 -5.914859 12 O s 339 5.619444 13 O s
306 -3.741589 12 O s 286 -3.560500 11 N px
335 3.526975 13 O s 302 3.188380 12 O s
331 -3.007478 13 O s 288 2.524706 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.769148D+01
MO Center= -1.9D+00, -2.9D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.379525 3 O s 111 7.236217 5 C s
68 -6.750815 3 O s 14 -6.712046 1 O s
169 -5.890700 7 C s 45 -5.359905 2 N py
10 4.873133 1 O s 64 -4.352415 3 O s
60 3.715947 3 O s 44 3.036842 2 N px
center of mass
--------------
x = 0.06420237 y = -0.02507302 z = 0.07115155
moments of inertia (a.u.)
------------------
3170.539297275383 210.819620091107 -1474.091958719700
210.819620091107 3528.493327544759 -180.752204870894
-1474.091958719700 -180.752204870894 2316.001514035606
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.898834 -1.662934 -1.662934 1.427034
1 0 1 0 0.293347 -0.065055 -0.065055 0.423457
1 0 0 1 -2.369274 -2.240572 -2.240572 2.111870
2 2 0 0 -55.736156 -371.578296 -371.578296 687.420435
2 1 1 0 -1.380134 56.963105 56.963105 -115.306344
2 1 0 1 0.419690 -378.116096 -378.116096 756.651883
2 0 2 0 -55.489742 -286.909850 -286.909850 518.329957
2 0 1 1 -1.064415 -47.116866 -47.116866 93.169317
2 0 0 2 -56.636142 -589.979864 -589.979864 1123.323586
Line search:
step= 1.00 grad=-9.5D-05 hess= 5.0D-05 energy= -715.945204 mode=accept
new step= 1.00 predicted energy= -715.945204
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 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 -1.19699305 -1.68248511 -2.53223436
2 N 7.0000 -1.37281365 -0.53280685 -2.12117645
3 O 8.0000 -2.27375349 0.27750856 -2.85587082
4 H 1.0000 -2.54391372 -0.34834578 -3.56199537
5 C 6.0000 -0.81203174 0.06656863 -1.04615624
6 C 6.0000 -1.11417377 1.42486221 -0.69439733
7 C 6.0000 -0.53004129 1.98651079 0.39702287
8 C 6.0000 0.41437735 1.26173851 1.25469654
9 C 6.0000 0.67420208 -0.13076407 0.82196891
10 C 6.0000 0.10113440 -0.70905953 -0.26115804
11 N 7.0000 1.61998678 -0.90165727 1.64877121
12 O 8.0000 2.81239833 -0.79151083 1.36501689
13 O 8.0000 1.13744992 -1.56902706 2.56375776
14 O 8.0000 0.94708345 1.75900147 2.25037268
15 H 1.0000 -1.81081830 1.98918790 -1.31006392
16 H 1.0000 -0.74317152 3.01538652 0.68547499
17 H 1.0000 0.31256206 -1.73793150 -0.54922303
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 770.2293066346
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4270338368 0.4234569178 2.1118696346
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35294E-07
Largest S eigenvalue : 8.32630E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.35D-07 2.06D-06 2.54D-06 8.33D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 3141.5
Time prior to 1st pass: 3141.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9452042261 -1.49D+03 2.40D-06 1.65D-07 3176.0
d= 0,ls=0.0,diis 2 -715.9452038955 3.31D-07 2.02D-06 3.46D-06 3210.8
Total DFT energy = -715.945203895489
One electron energy = -2505.778236271367
Coulomb energy = 1109.432327404481
Exchange-Corr. energy = -89.828601663163
Nuclear repulsion energy = 770.229306634559
Numeric. integr. density = 93.999981205722
Total iterative time = 69.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887346D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461766 3 O s
111 -0.080443 5 C s 72 -0.060832 3 O s
169 0.050043 7 C s 68 0.047896 3 O s
43 0.042522 2 N s 227 0.025566 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883311D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461812 1 O s
14 -0.065643 1 O s 43 0.058939 2 N s
10 0.051826 1 O s 111 -0.048573 5 C s
227 0.038655 9 C s 45 -0.028548 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880691D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553240 12 O s 302 0.461892 12 O s
314 -0.049153 12 O s 310 0.047827 12 O s
227 0.039273 9 C s 111 -0.026464 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880680D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553240 13 O s 331 0.461894 13 O s
343 -0.048888 13 O s 339 0.047755 13 O s
227 0.039208 9 C s 111 -0.028346 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875714D+01
MO Center= 9.5D-01, 1.8D+00, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461889 14 O s
368 0.054524 14 O s 223 -0.035947 9 C s
165 -0.028059 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423719D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455854 2 N s
39 0.064134 2 N s 111 0.063381 5 C s
169 -0.036161 7 C s 35 0.025656 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422753D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455913 11 N s
281 0.053352 11 N s 277 0.028114 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996045D+00
MO Center= 3.9D-01, 1.2D+00, 1.2D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.560859 8 C s 186 0.446805 8 C s
98 -0.074923 5 C s 194 0.062552 8 C s
99 -0.059523 5 C s 190 0.036428 8 C s
111 0.027050 5 C s
Vector 9 Occ=2.000000D+00 E=-9.995992D+00
MO Center= -7.9D-01, 8.7D-02, -1.0D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.560893 5 C s 99 0.446433 5 C s
107 0.077388 5 C s 185 0.074887 8 C s
186 0.059787 8 C s 103 0.030977 5 C s
126 -0.027752 5 C dzz 43 -0.027493 2 N s
124 -0.026743 5 C dyy 121 -0.025566 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.977943D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450439 9 C s
223 0.078515 9 C s 111 0.050156 5 C s
219 0.034487 9 C s 285 -0.028188 11 N s
237 -0.025864 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955781D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565761 10 C s 244 0.450441 10 C s
111 0.075925 5 C s 169 -0.071938 7 C s
248 0.046557 10 C s 165 0.031847 7 C s
252 0.030970 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949787D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565711 6 C s 128 0.450562 6 C s
132 0.046022 6 C s 227 -0.044054 9 C s
111 0.043536 5 C s 136 0.035276 6 C s
223 0.026366 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933243D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565679 7 C s 157 0.450683 7 C s
165 0.053901 7 C s 111 0.040376 5 C s
161 0.039501 7 C s 169 -0.033128 7 C s
252 0.027631 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158568D+00
MO Center= -1.5D+00, -7.4D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374315 2 N s 6 0.301052 1 O s
64 0.239445 3 O s 10 0.182250 1 O s
68 0.132415 3 O s 31 -0.129021 2 N s
39 0.117268 2 N s 2 -0.103289 1 O s
8 0.094758 1 O py 111 0.091405 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151289D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396490 11 N s 306 0.264383 12 O s
335 0.263671 13 O s 281 0.150740 11 N s
310 0.148510 12 O s 339 0.148234 13 O s
273 -0.139444 11 N s 285 0.123777 11 N s
272 -0.093702 11 N s 302 -0.090027 12 O s
Vector 16 Occ=2.000000D+00 E=-1.014158D+00
MO Center= -1.9D+00, -4.0D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.444046 3 O s 68 0.295329 3 O s
6 -0.291445 1 O s 10 -0.213230 1 O s
60 -0.147455 3 O s 37 0.137029 2 N py
2 0.099407 1 O s 59 -0.096570 3 O s
33 0.093201 2 N py 88 0.075177 4 H s
Vector 17 Occ=2.000000D+00 E=-9.906763D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359236 12 O s 335 -0.360101 13 O s
310 0.224892 12 O s 339 -0.225949 13 O s
278 0.162285 11 N px 302 -0.120068 12 O s
331 0.120392 13 O s 280 -0.116317 11 N pz
274 0.114046 11 N px 307 -0.090525 12 O px
Vector 18 Occ=2.000000D+00 E=-9.672287D-01
MO Center= 7.7D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463869 14 O s 368 0.331378 14 O s
190 0.221158 8 C s 360 -0.158813 14 O s
194 0.130733 8 C s 359 -0.104265 14 O s
186 -0.098854 8 C s 367 -0.092469 14 O pz
252 0.081666 10 C s 193 0.077059 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.649956D-01
MO Center= -8.8D-01, -6.3D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324189 5 C s 35 0.185809 2 N s
6 -0.172386 1 O s 248 0.168603 10 C s
132 0.155787 6 C s 10 -0.134487 1 O s
99 -0.117869 5 C s 38 0.114006 2 N pz
64 -0.111600 3 O s 219 0.108313 9 C s
Vector 20 Occ=2.000000D+00 E=-8.002789D-01
MO Center= 3.7D-02, -1.3D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.300800 9 C s 35 -0.185280 2 N s
248 0.184261 10 C s 285 -0.134405 11 N s
6 0.123592 1 O s 39 -0.115808 2 N s
223 0.113068 9 C s 364 -0.111699 14 O s
215 -0.108901 9 C s 161 0.102256 7 C s
Vector 21 Occ=2.000000D+00 E=-7.546436D-01
MO Center= -2.9D-01, 8.6D-01, 8.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289124 7 C s 132 0.284832 6 C s
219 -0.163299 9 C s 285 0.130732 11 N s
165 0.111835 7 C s 157 -0.105499 7 C s
128 -0.104648 6 C s 35 -0.103899 2 N s
111 -0.099554 5 C s 248 -0.098717 10 C s
Vector 22 Occ=2.000000D+00 E=-6.932927D-01
MO Center= -1.3D-02, -2.6D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.291741 10 C s 111 -0.219039 5 C s
35 -0.165850 2 N s 277 -0.164676 11 N s
285 0.147988 11 N s 103 0.138855 5 C s
252 0.116921 10 C s 306 0.117169 12 O s
335 0.115560 13 O s 161 -0.104017 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423899D-01
MO Center= -2.0D-01, 6.6D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.245263 8 C s 132 0.242180 6 C s
277 0.157793 11 N s 35 -0.147832 2 N s
364 0.132139 14 O s 161 -0.128918 7 C s
103 0.120859 5 C s 368 0.112773 14 O s
136 0.112021 6 C s 10 0.107340 1 O s
Vector 24 Occ=2.000000D+00 E=-6.042569D-01
MO Center= -1.1D+00, -3.0D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.297713 5 C s 169 -0.193587 7 C s
38 -0.172512 2 N pz 67 0.166062 3 O pz
36 -0.153607 2 N px 65 0.140899 3 O px
248 0.116380 10 C s 34 -0.115181 2 N pz
63 0.112263 3 O pz 71 0.110416 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880628D-01
MO Center= 1.2D-02, 5.4D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.223951 7 C s 169 -0.196730 7 C s
248 0.170095 10 C s 111 0.164607 5 C s
190 -0.158412 8 C s 221 -0.137647 9 C py
103 -0.129576 5 C s 192 0.125374 8 C py
219 -0.112325 9 C s 134 0.097886 6 C py
Vector 26 Occ=2.000000D+00 E=-5.362320D-01
MO Center= 4.8D-01, -6.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.230682 5 C s 277 0.228083 11 N s
227 -0.221879 9 C s 306 -0.198753 12 O s
335 -0.198215 13 O s 310 -0.192793 12 O s
339 -0.191507 13 O s 285 0.142841 11 N s
219 -0.124334 9 C s 10 -0.118282 1 O s
Vector 27 Occ=2.000000D+00 E=-5.331373D-01
MO Center= -8.0D-01, -8.0D-01, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303728 1 O s 6 0.269508 1 O s
8 -0.200486 1 O py 111 -0.190714 5 C s
35 -0.162394 2 N s 37 0.154654 2 N py
4 -0.141457 1 O py 227 0.139878 9 C s
12 -0.120837 1 O py 67 0.107980 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.113799D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252374 2 N px 38 -0.189836 2 N pz
40 0.165384 2 N px 32 0.164094 2 N px
7 0.140314 1 O px 42 -0.124666 2 N pz
34 -0.123408 2 N pz 65 0.111780 3 O px
9 -0.105915 1 O pz 37 0.105286 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041261D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.215296 11 N py 280 0.154097 11 N pz
275 0.141375 11 N py 283 0.128216 11 N py
308 0.109167 12 O py 276 0.100737 11 N pz
337 0.100845 13 O py 284 0.097985 11 N pz
251 -0.097432 10 C pz 200 -0.095670 8 C py
Vector 30 Occ=2.000000D+00 E=-4.948916D-01
MO Center= 2.5D-01, -9.4D-03, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.314487 7 C s 227 -0.239170 9 C s
285 0.206190 11 N s 230 -0.193575 9 C pz
200 -0.159598 8 C py 103 -0.147686 5 C s
228 -0.144454 9 C px 111 -0.143599 5 C s
278 0.127520 11 N px 336 0.114019 13 O px
Vector 31 Occ=2.000000D+00 E=-4.777993D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252538 12 O s 339 -0.251142 13 O s
307 0.225571 12 O px 306 0.217942 12 O s
335 -0.216881 13 O s 278 -0.193810 11 N px
338 -0.173888 13 O pz 303 0.157452 12 O px
311 0.143818 12 O px 280 0.142357 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.563027D-01
MO Center= -1.3D-01, 2.1D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.201824 8 C s 368 -0.160679 14 O s
364 -0.157650 14 O s 250 -0.139803 10 C py
409 0.131396 17 H s 219 -0.120424 9 C s
251 -0.116797 10 C pz 246 -0.101882 10 C py
367 -0.101650 14 O pz 408 0.101834 17 H s
Vector 33 Occ=2.000000D+00 E=-4.519431D-01
MO Center= -3.5D-01, 3.4D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.215435 7 C s 68 0.146819 3 O s
135 0.131758 6 C pz 64 0.128025 3 O s
227 -0.127716 9 C s 66 0.125324 3 O py
111 -0.122580 5 C s 164 -0.121436 7 C pz
89 -0.107961 4 H s 280 -0.107318 11 N pz
Vector 34 Occ=2.000000D+00 E=-4.494340D-01
MO Center= -1.0D+00, -4.5D-02, -1.4D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224521 3 O py 68 0.217858 3 O s
111 -0.186709 5 C s 70 0.167066 3 O py
62 0.156570 3 O py 64 0.154542 3 O s
37 -0.127648 2 N py 8 0.124650 1 O py
169 0.124595 7 C s 89 -0.122683 4 H s
Vector 35 Occ=2.000000D+00 E=-4.282130D-01
MO Center= -3.3D-01, 9.1D-01, 5.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194911 7 C py 250 0.154782 10 C py
399 0.152940 16 H s 159 0.137006 7 C py
409 -0.123441 17 H s 398 0.110565 16 H s
246 0.106109 10 C py 111 0.104476 5 C s
389 0.102126 15 H s 135 -0.100916 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.009376D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169087 8 C px 365 0.141272 14 O px
193 -0.128705 8 C pz 369 0.114908 14 O px
220 0.111560 9 C px 187 0.108247 8 C px
367 -0.101872 14 O pz 162 0.096576 7 C px
361 0.096013 14 O px 195 0.094464 8 C px
Vector 37 Occ=2.000000D+00 E=-3.843965D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233563 14 O pz 368 0.227367 14 O s
193 -0.185660 8 C pz 364 0.182564 14 O s
363 0.166524 14 O pz 371 0.155431 14 O pz
366 0.143520 14 O py 189 -0.125918 8 C pz
191 -0.114397 8 C px 365 0.111275 14 O px
Vector 38 Occ=2.000000D+00 E=-3.731684D-01
MO Center= -3.5D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.247498 7 C s 227 -0.170296 9 C s
163 0.157400 7 C py 134 -0.154261 6 C py
399 0.149749 16 H s 105 0.146578 5 C py
192 -0.132636 8 C py 200 -0.132474 8 C py
398 0.121442 16 H s 250 -0.111857 10 C py
Vector 39 Occ=2.000000D+00 E=-3.473355D-01
MO Center= -1.4D+00, 2.4D-01, -1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.266544 3 O px 69 0.238085 3 O px
67 -0.202628 3 O pz 61 0.182093 3 O px
71 -0.180946 3 O pz 63 -0.138435 3 O pz
66 0.113466 3 O py 365 0.102718 14 O px
70 0.101312 3 O py 104 -0.097420 5 C px
Vector 40 Occ=2.000000D+00 E=-3.392552D-01
MO Center= -6.4D-01, 7.4D-02, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.179223 1 O px 11 0.154743 1 O px
365 0.140089 14 O px 9 -0.137096 1 O pz
65 -0.125045 3 O px 3 0.122663 1 O px
13 -0.118373 1 O pz 104 -0.118411 5 C px
369 0.116468 14 O px 69 -0.112943 3 O px
Vector 41 Occ=2.000000D+00 E=-3.110962D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296521 1 O pz 13 0.266199 1 O pz
7 0.257453 1 O px 11 0.237499 1 O px
5 0.204602 1 O pz 3 0.178923 1 O px
66 -0.175584 3 O py 70 -0.155809 3 O py
43 -0.142592 2 N s 169 -0.136498 7 C s
Vector 42 Occ=2.000000D+00 E=-3.037539D-01
MO Center= 4.3D-01, 4.9D-02, 6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.170441 12 O pz 336 -0.160401 13 O px
313 0.145155 12 O pz 220 -0.144013 9 C px
133 0.136740 6 C px 340 -0.134083 13 O px
305 0.118445 12 O pz 162 0.114753 7 C px
332 -0.112346 13 O px 224 -0.110893 9 C px
Vector 43 Occ=2.000000D+00 E=-2.973032D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275785 12 O py 337 -0.244721 13 O py
312 0.237527 12 O py 341 -0.213456 13 O py
338 -0.193250 13 O pz 304 0.188752 12 O py
333 -0.166622 13 O py 342 -0.163787 13 O pz
309 0.150098 12 O pz 334 -0.132779 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.777284D-01
MO Center= 1.8D+00, -9.8D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.209142 13 O px 340 -0.198132 13 O px
111 0.191504 5 C s 309 -0.183708 12 O pz
227 -0.180340 9 C s 313 -0.171422 12 O pz
308 0.158187 12 O py 307 -0.155673 12 O px
312 0.145614 12 O py 332 -0.144636 13 O px
Vector 45 Occ=2.000000D+00 E=-2.622122D-01
MO Center= 8.0D-01, -2.2D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.236263 13 O px 340 0.207226 13 O px
309 -0.191107 12 O pz 313 -0.169401 12 O pz
332 0.162938 13 O px 308 0.145993 12 O py
305 -0.131666 12 O pz 312 0.130131 12 O py
162 0.121848 7 C px 249 -0.105675 10 C px
Vector 46 Occ=2.000000D+00 E=-2.377952D-01
MO Center= 6.0D-03, -1.2D-01, -6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153207 1 O px 11 0.148267 1 O px
336 -0.140332 13 O px 365 -0.131201 14 O px
340 -0.125084 13 O px 309 0.123651 12 O pz
104 -0.120067 5 C px 220 0.120296 9 C px
9 -0.115133 1 O pz 369 -0.115246 14 O px
Vector 47 Occ=2.000000D+00 E=-2.337017D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.333010 14 O py 169 0.320726 7 C s
370 -0.305388 14 O py 227 -0.283310 9 C s
362 -0.231343 14 O py 365 0.196509 14 O px
200 -0.191389 8 C py 369 0.182357 14 O px
285 0.178630 11 N s 196 0.149281 8 C py
Vector 48 Occ=0.000000D+00 E=-1.655864D-01
MO Center= -5.6D-01, 4.8D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222638 2 N px 36 0.215749 2 N px
11 -0.167933 1 O px 42 -0.168244 2 N pz
38 -0.163821 2 N pz 7 -0.158243 1 O px
32 0.142270 2 N px 365 -0.140511 14 O px
369 -0.133587 14 O px 13 0.127570 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268104D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305864 11 N py 279 0.285023 11 N py
227 0.240282 9 C s 284 0.240676 11 N pz
280 0.223958 11 N pz 312 -0.224025 12 O py
341 -0.222148 13 O py 308 -0.207867 12 O py
337 -0.208239 13 O py 275 0.188301 11 N py
Vector 50 Occ=0.000000D+00 E=-8.628882D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239153 9 C px 166 -0.233549 7 C px
253 -0.222587 10 C px 137 0.221444 6 C px
257 -0.209192 10 C px 170 -0.207294 7 C px
141 0.195814 6 C px 220 0.188401 9 C px
228 0.181186 9 C px 226 -0.177641 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.571304D-02
MO Center= -2.2D+00, -7.5D-02, -3.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.231611 5 C s 227 -0.895644 9 C s
391 -0.800291 15 H s 169 -0.795738 7 C s
142 0.681857 6 C py 91 -0.655326 4 H s
411 -0.527874 17 H s 172 0.512464 7 C pz
258 -0.455642 10 C py 140 0.450778 6 C s
Vector 52 Occ=0.000000D+00 E=-5.070786D-02
MO Center= -2.5D-01, 6.0D-01, 3.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.436624 5 C px 114 -0.338802 5 C pz
108 0.308307 5 C px 257 -0.306222 10 C px
195 0.277973 8 C px 141 -0.239363 6 C px
110 -0.229283 5 C pz 197 -0.208044 8 C pz
104 0.205158 5 C px 191 0.203867 8 C px
Vector 53 Occ=0.000000D+00 E=-2.486508D-02
MO Center= -2.1D+00, -4.4D-01, -3.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.121003 5 C s 43 -1.580661 2 N s
227 -1.206031 9 C s 169 -1.093273 7 C s
142 0.963964 6 C py 391 -0.946988 15 H s
91 0.938534 4 H s 90 0.822081 4 H s
45 -0.661550 2 N py 140 0.654243 6 C s
Vector 54 Occ=0.000000D+00 E=-1.448417D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.138111 5 C s 43 2.152840 2 N s
401 -2.142209 16 H s 391 -1.819376 15 H s
171 1.789411 7 C py 285 1.782570 11 N s
114 1.621758 5 C pz 227 -1.528401 9 C s
113 1.502374 5 C py 229 1.411966 9 C py
Vector 55 Occ=0.000000D+00 E=-4.689358D-03
MO Center= -2.6D-01, -7.9D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.948767 7 C s 411 3.624211 17 H s
258 3.322957 10 C py 229 -2.289609 9 C py
391 -1.822090 15 H s 43 -1.804281 2 N s
227 -1.666321 9 C s 111 -1.309407 5 C s
114 -1.261092 5 C pz 257 -1.204473 10 C px
Vector 56 Occ=0.000000D+00 E= 9.408608D-03
MO Center= -2.2D-01, -2.5D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.153607 9 C s 285 -3.957038 11 N s
111 -3.320979 5 C s 43 -3.264796 2 N s
142 -2.163089 6 C py 114 -1.947335 5 C pz
256 1.879648 10 C s 411 -1.843150 17 H s
200 1.785399 8 C py 172 -1.651271 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.240099D-02
MO Center= -9.1D-01, 2.6D+00, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.522780 16 H s 391 -4.217571 15 H s
171 -4.039961 7 C py 169 2.640893 7 C s
229 -2.450584 9 C py 142 2.196494 6 C py
111 -2.030382 5 C s 141 -1.953508 6 C px
43 1.927407 2 N s 170 1.718336 7 C px
Vector 58 Occ=0.000000D+00 E= 3.038049D-02
MO Center= -8.3D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.872843 9 C px 257 -0.768322 10 C px
141 -0.637593 6 C px 230 -0.585811 9 C pz
314 0.569912 12 O s 343 -0.571355 13 O s
199 -0.560539 8 C px 286 -0.528989 11 N px
259 0.503865 10 C pz 143 0.473621 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.608142D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.453411 9 C s 111 -3.856386 5 C s
391 3.608743 15 H s 230 3.316756 9 C pz
228 2.764525 9 C px 285 -2.753680 11 N s
200 2.584455 8 C py 114 2.309006 5 C pz
142 -2.241456 6 C py 401 -2.188621 16 H s
Vector 60 Occ=0.000000D+00 E= 5.145423D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.938482 7 C px 172 -0.765015 7 C pz
257 -0.693585 10 C px 141 -0.471116 6 C px
259 0.467994 10 C pz 171 0.373954 7 C py
112 0.358805 5 C px 143 0.358200 6 C pz
228 0.345305 9 C px 195 -0.333097 8 C px
Vector 61 Occ=0.000000D+00 E= 5.737732D-02
MO Center= -5.8D-01, -2.9D-01, -9.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.013715 5 C s 169 -8.962014 7 C s
227 -5.215832 9 C s 142 4.685901 6 C py
43 -4.078461 2 N s 411 -3.631776 17 H s
143 3.069363 6 C pz 258 -3.011744 10 C py
172 2.555542 7 C pz 257 2.388782 10 C px
Vector 62 Occ=0.000000D+00 E= 6.708875D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.219165 13 O s 314 -0.994360 12 O s
141 -0.935450 6 C px 257 0.798050 10 C px
143 0.717639 6 C pz 286 0.696497 11 N px
259 -0.529034 10 C pz 201 -0.516622 8 C pz
288 -0.499351 11 N pz 199 0.463657 8 C px
Vector 63 Occ=0.000000D+00 E= 7.010444D-02
MO Center= 2.9D-01, 2.7D-01, 5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.589609 7 C s 111 5.381501 5 C s
285 -4.204808 11 N s 142 3.516759 6 C py
14 2.104913 1 O s 45 2.045286 2 N py
201 -1.956175 8 C pz 227 -1.943052 9 C s
314 1.842287 12 O s 401 1.819265 16 H s
Vector 64 Occ=0.000000D+00 E= 7.473764D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.829190 5 C s 43 8.345106 2 N s
142 5.319203 6 C py 227 -5.209708 9 C s
114 5.087259 5 C pz 169 -4.969336 7 C s
172 4.547350 7 C pz 72 -3.896728 3 O s
391 -3.608279 15 H s 401 -3.377565 16 H s
Vector 65 Occ=0.000000D+00 E= 7.912888D-02
MO Center= -6.1D-01, 4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.258742 5 C px 114 -1.687438 5 C pz
141 -1.047432 6 C px 257 -0.984453 10 C px
113 0.893789 5 C py 143 0.834238 6 C pz
199 -0.803087 8 C px 142 -0.652922 6 C py
44 -0.626668 2 N px 201 0.626164 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.091255D-02
MO Center= -1.0D-01, 2.1D-02, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.712176 5 C s 169 -6.031034 7 C s
142 5.976837 6 C py 227 -5.290861 9 C s
228 3.388333 9 C px 172 3.360676 7 C pz
230 3.194156 9 C pz 200 -2.674903 8 C py
43 -2.653556 2 N s 391 -2.655013 15 H s
Vector 67 Occ=0.000000D+00 E= 8.524864D-02
MO Center= -1.2D+00, 5.9D-01, -1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.550758 5 C s 169 -6.832580 7 C s
171 4.686916 7 C py 401 -4.412681 16 H s
229 4.381301 9 C py 258 -4.159005 10 C py
72 3.887391 3 O s 113 3.905288 5 C py
411 -2.600080 17 H s 257 2.551215 10 C px
Vector 68 Occ=0.000000D+00 E= 8.734754D-02
MO Center= -6.3D-01, 9.6D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.472927 5 C s 169 -6.221400 7 C s
171 3.264735 7 C py 43 -3.160830 2 N s
113 2.911903 5 C py 257 2.820969 10 C px
172 2.764574 7 C pz 259 2.452731 10 C pz
391 -2.348310 15 H s 258 -2.334001 10 C py
Vector 69 Occ=0.000000D+00 E= 1.013050D-01
MO Center= 7.7D-02, -1.2D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.718628 5 C s 169 -17.522253 7 C s
258 -9.591706 10 C py 411 -9.175737 17 H s
143 5.810621 6 C pz 257 5.457624 10 C px
227 -5.056142 9 C s 229 4.546061 9 C py
142 4.326462 6 C py 198 3.447708 8 C s
Vector 70 Occ=0.000000D+00 E= 1.019116D-01
MO Center= -2.2D-01, 3.4D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -20.564841 9 C s 111 18.777398 5 C s
285 11.160770 11 N s 230 -9.496527 9 C pz
200 -7.983633 8 C py 228 -7.929081 9 C px
142 6.975395 6 C py 259 6.872226 10 C pz
199 6.123325 8 C px 257 5.473052 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079228D-01
MO Center= 5.8D-02, 2.2D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.073393 5 C px 257 -2.351543 10 C px
114 -2.186987 5 C pz 259 2.159063 10 C pz
343 -1.971426 13 O s 314 1.869269 12 O s
286 -1.821479 11 N px 111 1.808412 5 C s
258 -1.585365 10 C py 143 1.492559 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.118638D-01
MO Center= -4.0D-01, 3.2D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.829046 2 N s 169 -5.426097 7 C s
227 5.189199 9 C s 258 -4.971420 10 C py
411 -4.541254 17 H s 14 -4.189308 1 O s
401 3.564318 16 H s 230 3.206250 9 C pz
142 -3.183998 6 C py 199 -2.983298 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140273D-01
MO Center= 5.0D-01, 5.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.799832 12 O s 343 -3.779403 13 O s
286 -2.625293 11 N px 288 1.922749 11 N pz
141 -1.803012 6 C px 170 1.729425 7 C px
143 1.285732 6 C pz 287 -1.275391 11 N py
172 -1.234056 7 C pz 315 -1.148111 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221540D-01
MO Center= -2.9D-01, 1.4D+00, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.055393 5 C s 169 -9.766959 7 C s
171 -9.730271 7 C py 142 8.713725 6 C py
401 7.879300 16 H s 285 -6.528498 11 N s
43 -5.553857 2 N s 229 -5.431415 9 C py
228 4.633308 9 C px 391 -4.554601 15 H s
Vector 75 Occ=0.000000D+00 E= 1.235221D-01
MO Center= 1.8D-02, 4.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -4.821469 13 O s 228 4.774581 9 C px
314 4.644699 12 O s 286 -4.512779 11 N px
230 -3.764374 9 C pz 288 3.327935 11 N pz
199 -2.414990 8 C px 229 2.272659 9 C py
287 -2.162983 11 N py 201 2.045196 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.304679D-01
MO Center= -8.9D-01, 1.5D+00, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.424796 7 C s 111 -16.725298 5 C s
391 -9.694284 15 H s 171 -8.438075 7 C py
200 -8.089324 8 C py 227 -8.031652 9 C s
143 -7.698919 6 C pz 401 7.672680 16 H s
141 -6.797972 6 C px 229 -6.673371 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439033D-01
MO Center= -1.5D-01, 7.5D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.087410 7 C s 227 -19.868616 9 C s
200 -15.325561 8 C py 43 -12.903565 2 N s
114 -9.282979 5 C pz 199 7.996783 8 C px
229 -7.768532 9 C py 170 6.613023 7 C px
230 -6.073999 9 C pz 171 -5.564490 7 C py
Vector 78 Occ=0.000000D+00 E= 1.478654D-01
MO Center= 7.7D-02, 3.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.738953 7 C s 227 -18.254729 9 C s
111 -14.524021 5 C s 200 -10.709676 8 C py
199 9.968499 8 C px 229 -9.826195 9 C py
230 -9.514262 9 C pz 201 7.418386 8 C pz
171 -5.196923 7 C py 258 5.209681 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511777D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.525431 8 C px 228 -5.164588 9 C px
170 -4.612409 7 C px 257 4.553771 10 C px
112 -4.530780 5 C px 141 4.496143 6 C px
172 3.705216 7 C pz 201 -3.579398 8 C pz
143 -3.413929 6 C pz 259 -3.425719 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.513889D-01
MO Center= -1.4D-01, -3.2D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.446650 5 C s 169 -16.956580 7 C s
43 -16.806970 2 N s 143 8.032713 6 C pz
142 5.867960 6 C py 285 -5.273111 11 N s
14 5.167376 1 O s 114 -5.080179 5 C pz
259 4.651052 10 C pz 230 3.921097 9 C pz
Vector 81 Occ=0.000000D+00 E= 1.607212D-01
MO Center= -2.6D-01, 2.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.296901 9 C s 111 -27.057203 5 C s
200 21.223103 8 C py 172 -14.960766 7 C pz
199 -11.662457 8 C px 230 10.751539 9 C pz
169 -10.010947 7 C s 170 -10.039901 7 C px
285 -8.053883 11 N s 142 -7.374604 6 C py
Vector 82 Occ=0.000000D+00 E= 1.661269D-01
MO Center= 6.3D-02, 3.8D-02, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.104883 7 C s 111 17.039141 5 C s
285 -12.042281 11 N s 230 8.925216 9 C pz
227 7.907216 9 C s 113 6.165548 5 C py
200 6.107679 8 C py 228 5.888459 9 C px
171 5.755873 7 C py 45 -5.074087 2 N py
Vector 83 Occ=0.000000D+00 E= 1.727042D-01
MO Center= -4.2D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.400738 5 C s 314 -4.462269 12 O s
227 -4.305730 9 C s 343 4.005155 13 O s
286 3.826114 11 N px 228 -3.160626 9 C px
288 -3.083321 11 N pz 112 2.991381 5 C px
230 2.854667 9 C pz 172 2.551637 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762680D-01
MO Center= 2.5D-01, 5.6D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.504488 9 C s 169 -23.887749 7 C s
200 16.504703 8 C py 229 15.139583 9 C py
172 -13.608049 7 C pz 170 -13.074226 7 C px
111 -11.729245 5 C s 142 -10.168717 6 C py
140 -7.558637 6 C s 43 7.294232 2 N s
Vector 85 Occ=0.000000D+00 E= 1.770844D-01
MO Center= -6.4D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.507344 5 C s 169 -40.684573 7 C s
227 -24.050092 9 C s 142 20.103164 6 C py
172 12.638257 7 C pz 114 12.294226 5 C pz
143 10.239929 6 C pz 170 8.421065 7 C px
230 8.320401 9 C pz 113 8.119544 5 C py
Vector 86 Occ=0.000000D+00 E= 1.864221D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.771527 7 C s 227 -19.842585 9 C s
200 -11.365731 8 C py 230 -10.669819 9 C pz
199 8.403313 8 C px 142 6.744318 6 C py
229 -6.579094 9 C py 170 6.251967 7 C px
172 5.499509 7 C pz 228 -5.378202 9 C px
Vector 87 Occ=0.000000D+00 E= 1.981935D-01
MO Center= -5.4D-01, -6.1D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.468780 11 N s 227 6.000664 9 C s
229 5.930323 9 C py 230 -4.992372 9 C pz
112 -4.578182 5 C px 170 -3.716757 7 C px
343 -3.710930 13 O s 111 -3.534830 5 C s
43 -3.199852 2 N s 169 -3.163415 7 C s
Vector 88 Occ=0.000000D+00 E= 1.986001D-01
MO Center= 2.8D-01, 4.5D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.811951 9 C s 285 16.441490 11 N s
229 12.620197 9 C py 169 -12.363431 7 C s
200 10.990992 8 C py 228 -10.366692 9 C px
172 -10.125245 7 C pz 170 -8.957132 7 C px
111 -8.672921 5 C s 43 -7.462175 2 N s
Vector 89 Occ=0.000000D+00 E= 2.058137D-01
MO Center= -3.6D-01, 6.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.902190 9 C s 169 -18.059299 7 C s
200 14.017907 8 C py 172 -13.563991 7 C pz
229 11.337021 9 C py 170 -10.250151 7 C px
43 -9.986185 2 N s 111 -8.205738 5 C s
142 -7.910759 6 C py 140 -7.677422 6 C s
Vector 90 Occ=0.000000D+00 E= 2.205165D-01
MO Center= -3.4D-01, 3.0D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.354344 5 C s 169 -23.328457 7 C s
43 -13.862204 2 N s 142 10.604096 6 C py
285 -6.926832 11 N s 258 -6.793483 10 C py
391 -5.963046 15 H s 230 5.346622 9 C pz
201 -5.239057 8 C pz 411 -5.088295 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283159D-01
MO Center= 2.4D-02, -3.3D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.046909 5 C s 227 -14.576732 9 C s
43 -11.486530 2 N s 200 -7.731374 8 C py
172 7.249060 7 C pz 285 -7.201213 11 N s
140 6.399207 6 C s 142 6.349133 6 C py
170 6.227309 7 C px 229 -6.211401 9 C py
Vector 92 Occ=0.000000D+00 E= 2.353456D-01
MO Center= 8.2D-02, -2.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.951367 9 C s 111 -18.039987 5 C s
285 -9.531162 11 N s 43 8.779086 2 N s
230 8.444292 9 C pz 259 -7.324449 10 C pz
228 6.131832 9 C px 142 -6.014175 6 C py
200 5.686850 8 C py 170 -5.208201 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394582D-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
----- ------------ --------------- ----- ------------ ---------------
111 5.480308 5 C s 169 -5.218061 7 C s
44 -3.246625 2 N px 200 2.646127 8 C py
230 2.357119 9 C pz 201 -2.281981 8 C pz
142 2.083271 6 C py 286 -1.758953 11 N px
172 1.455126 7 C pz 15 1.429417 1 O px
Vector 94 Occ=0.000000D+00 E= 2.480281D-01
MO Center= -7.9D-01, 5.4D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.862474 5 C s 169 -46.766129 7 C s
142 22.603406 6 C py 227 -15.303439 9 C s
230 14.070917 9 C pz 143 12.788414 6 C pz
228 11.671265 9 C px 172 9.793085 7 C pz
114 8.800483 5 C pz 285 -7.855102 11 N s
Vector 95 Occ=0.000000D+00 E= 2.516610D-01
MO Center= 4.9D-01, -5.0D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.228783 5 C s 169 -16.318601 7 C s
227 -12.182384 9 C s 142 8.768294 6 C py
143 6.775212 6 C pz 170 5.756015 7 C px
172 4.584274 7 C pz 44 -4.129683 2 N px
257 4.037547 10 C px 230 3.321137 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.589344D-01
MO Center= -8.6D-01, 3.0D-01, -9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.157283 7 C s 43 -10.179645 2 N s
111 -7.653812 5 C s 258 7.570602 10 C py
114 -7.249866 5 C pz 14 6.234470 1 O s
285 -6.094391 11 N s 401 -6.022361 16 H s
171 5.277572 7 C py 229 -5.136137 9 C py
Vector 97 Occ=0.000000D+00 E= 2.611485D-01
MO Center= 2.8D-01, 6.1D-01, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 69.141033 5 C s 227 -43.506120 9 C s
169 -19.755505 7 C s 200 -18.972217 8 C py
172 17.776145 7 C pz 142 16.872319 6 C py
143 13.281265 6 C pz 259 11.329288 10 C pz
257 10.875389 10 C px 170 9.820612 7 C px
Vector 98 Occ=0.000000D+00 E= 2.657242D-01
MO Center= 9.7D-01, -1.0D+00, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.325000 11 N px 343 5.764668 13 O s
314 -5.672577 12 O s 112 5.291202 5 C px
288 -5.273719 11 N pz 257 -3.719806 10 C px
287 3.457548 11 N py 44 -3.152607 2 N px
170 2.699948 7 C px 114 -2.581054 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.697262D-01
MO Center= -3.4D-01, -2.1D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -23.003453 9 C s 111 21.637689 5 C s
171 -8.973606 7 C py 142 8.185170 6 C py
170 8.200122 7 C px 143 7.473787 6 C pz
200 -7.040798 8 C py 257 6.792832 10 C px
229 -6.660497 9 C py 172 6.330226 7 C pz
Vector 100 Occ=0.000000D+00 E= 2.764644D-01
MO Center= -4.1D-01, 1.9D-01, -5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.708143 7 C s 227 -33.975155 9 C s
111 -21.779149 5 C s 200 -20.765221 8 C py
229 -18.462733 9 C py 171 -16.368121 7 C py
170 14.884888 7 C px 199 13.632728 8 C px
258 13.635994 10 C py 142 12.996271 6 C py
Vector 101 Occ=0.000000D+00 E= 2.804104D-01
MO Center= 5.6D-01, 1.7D-01, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.450421 9 C s 111 -25.211518 5 C s
200 17.688165 8 C py 285 -15.549908 11 N s
230 15.383099 9 C pz 199 -12.684184 8 C px
172 -12.106783 7 C pz 228 12.124427 9 C px
169 -11.207828 7 C s 170 -8.141651 7 C px
Vector 102 Occ=0.000000D+00 E= 2.862692D-01
MO Center= 5.5D-01, -7.5D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.191440 11 N s 114 -10.592167 5 C pz
43 -8.010394 2 N s 46 6.520872 2 N pz
112 -6.217724 5 C px 259 5.199662 10 C pz
44 4.960002 2 N px 140 -4.983274 6 C s
230 -4.829102 9 C pz 172 -4.671832 7 C pz
Vector 103 Occ=0.000000D+00 E= 2.926641D-01
MO Center= 3.4D-01, -9.2D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.345557 5 C s 114 8.867353 5 C pz
285 8.091836 11 N s 230 8.013348 9 C pz
172 6.970011 7 C pz 171 6.859992 7 C py
113 6.196206 5 C py 223 -6.047737 9 C s
259 -5.985032 10 C pz 228 5.739464 9 C px
Vector 104 Occ=0.000000D+00 E= 3.003501D-01
MO Center= 7.4D-01, -3.8D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.070387 5 C px 114 -5.093662 5 C pz
44 -3.458403 2 N px 46 3.127055 2 N pz
141 -2.507623 6 C px 259 2.260382 10 C pz
169 2.008148 7 C s 113 1.957403 5 C py
143 1.945011 6 C pz 170 1.881732 7 C px
Vector 105 Occ=0.000000D+00 E= 3.085307D-01
MO Center= -3.4D-01, 7.9D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 46.607525 5 C s 227 -25.313665 9 C s
169 -18.018844 7 C s 142 17.871637 6 C py
172 14.704484 7 C pz 170 11.417550 7 C px
143 6.024330 6 C pz 194 5.873807 8 C s
200 -5.782480 8 C py 140 5.424194 6 C s
Vector 106 Occ=0.000000D+00 E= 3.097441D-01
MO Center= -3.9D-01, 4.9D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.972720 7 C s 227 -24.399172 9 C s
200 -18.459788 8 C py 230 -18.331002 9 C pz
199 12.936183 8 C px 111 -11.889067 5 C s
228 -10.830215 9 C px 259 9.285441 10 C pz
114 -8.234177 5 C pz 44 8.116876 2 N px
Vector 107 Occ=0.000000D+00 E= 3.117571D-01
MO Center= 1.1D+00, -1.7D-01, 1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.776645 7 C s 227 -5.873487 9 C s
199 5.719123 8 C px 111 -5.566472 5 C s
228 -4.751771 9 C px 114 -4.152066 5 C pz
230 -3.944617 9 C pz 200 -3.833236 8 C py
259 2.971774 10 C pz 229 -2.881809 9 C py
Vector 108 Occ=0.000000D+00 E= 3.235483D-01
MO Center= 1.2D+00, 5.5D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.971255 9 C pz 314 -6.386926 12 O s
343 6.171122 13 O s 228 -6.115897 9 C px
286 5.748933 11 N px 201 -4.379698 8 C pz
288 -4.281440 11 N pz 199 3.613482 8 C px
200 3.583765 8 C py 227 3.141246 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349169D-01
MO Center= 7.8D-01, 3.1D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -17.695880 7 C s 111 16.626379 5 C s
114 8.036768 5 C pz 200 6.689244 8 C py
46 -5.724755 2 N pz 72 -4.800815 3 O s
44 -4.604484 2 N px 112 4.279797 5 C px
285 -4.068716 11 N s 113 4.018687 5 C py
Vector 110 Occ=0.000000D+00 E= 3.412055D-01
MO Center= -8.8D-02, 5.6D-02, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.644235 5 C s 169 -25.052449 7 C s
229 12.982356 9 C py 258 -11.405128 10 C py
171 10.792592 7 C py 72 -9.667570 3 O s
43 8.306460 2 N s 114 6.111619 5 C pz
401 -5.847807 16 H s 411 -5.350350 17 H s
Vector 111 Occ=0.000000D+00 E= 3.467032D-01
MO Center= 2.8D-02, 9.6D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.730666 5 C s 142 9.134501 6 C py
169 -8.082564 7 C s 114 -7.834033 5 C pz
257 6.982526 10 C px 198 6.434280 8 C s
229 6.354462 9 C py 391 -6.347273 15 H s
259 6.131309 10 C pz 201 -5.966878 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.619091D-01
MO Center= 1.2D-01, 8.9D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.603490 10 C pz 228 -10.248925 9 C px
169 -10.183949 7 C s 43 9.433865 2 N s
230 -9.390353 9 C pz 111 9.102209 5 C s
257 7.702660 10 C px 229 7.200670 9 C py
285 5.936804 11 N s 171 5.877925 7 C py
Vector 113 Occ=0.000000D+00 E= 3.675123D-01
MO Center= -5.4D-01, 3.3D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.209403 5 C s 227 -16.994783 9 C s
43 8.510629 2 N s 285 7.661145 11 N s
14 -6.783781 1 O s 72 -6.183983 3 O s
45 -6.083010 2 N py 169 -5.878366 7 C s
142 5.811111 6 C py 143 5.622784 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.780423D-01
MO Center= -4.1D-01, 9.9D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 21.804650 9 C s 111 -13.525597 5 C s
200 11.744545 8 C py 169 -9.815542 7 C s
172 -9.294041 7 C pz 285 8.454289 11 N s
140 -7.730154 6 C s 229 7.557258 9 C py
170 -7.226314 7 C px 142 -6.625047 6 C py
Vector 115 Occ=0.000000D+00 E= 3.848754D-01
MO Center= -1.3D+00, -4.7D-03, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 61.395813 5 C s 169 -43.320982 7 C s
43 -27.310056 2 N s 72 19.090253 3 O s
285 15.435352 11 N s 142 15.253332 6 C py
227 -12.744135 9 C s 229 10.474148 9 C py
257 9.109943 10 C px 259 8.755148 10 C pz
Vector 116 Occ=0.000000D+00 E= 3.900762D-01
MO Center= 5.6D-01, -2.8D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 53.769974 9 C s 111 -35.517849 5 C s
200 26.625118 8 C py 43 18.584208 2 N s
142 -17.798041 6 C py 172 -17.513243 7 C pz
170 -16.274662 7 C px 169 -14.970521 7 C s
199 -14.891716 8 C px 230 12.471391 9 C pz
Vector 117 Occ=0.000000D+00 E= 3.998859D-01
MO Center= 1.0D+00, -2.3D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.768242 7 C s 230 -19.245132 9 C pz
227 -15.292826 9 C s 228 -13.152128 9 C px
111 -11.864632 5 C s 287 -9.590070 11 N py
372 9.608601 14 O s 199 8.039818 8 C px
200 -7.044965 8 C py 201 6.899067 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123516D-01
MO Center= 1.1D+00, -9.5D-01, 8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.384570 11 N s 111 -34.776144 5 C s
169 14.690121 7 C s 343 -12.690170 13 O s
314 -12.593521 12 O s 227 12.525169 9 C s
228 -11.633308 9 C px 229 11.192179 9 C py
172 -9.946393 7 C pz 140 -9.465471 6 C s
Vector 119 Occ=0.000000D+00 E= 4.253953D-01
MO Center= -4.0D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.758733 5 C s 285 -19.747648 11 N s
169 -16.574899 7 C s 252 11.277791 10 C s
72 9.590227 3 O s 227 -9.389006 9 C s
136 9.307463 6 C s 143 8.385477 6 C pz
230 8.158068 9 C pz 43 -7.817329 2 N s
Vector 120 Occ=0.000000D+00 E= 4.316765D-01
MO Center= 3.4D-01, 3.0D-01, 4.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.523859 13 O s 314 9.695770 12 O s
286 -6.784909 11 N px 111 -6.623982 5 C s
288 5.338588 11 N pz 230 -4.302091 9 C pz
169 4.050701 7 C s 287 -3.824427 11 N py
43 2.973190 2 N s 142 -2.157214 6 C py
Vector 121 Occ=0.000000D+00 E= 4.375168D-01
MO Center= -9.5D-01, -8.6D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.529590 1 O s 111 25.310434 5 C s
43 -20.595291 2 N s 45 19.265976 2 N py
72 -15.924136 3 O s 142 13.693124 6 C py
285 -11.478006 11 N s 227 -11.362418 9 C s
44 -9.124581 2 N px 143 8.297384 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.417780D-01
MO Center= -2.5D-01, 6.8D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.095995 5 C s 169 -30.593709 7 C s
285 -15.707525 11 N s 230 14.072125 9 C pz
72 10.997631 3 O s 228 10.599990 9 C px
142 10.295887 6 C py 43 -8.381013 2 N s
223 7.517875 9 C s 194 7.179391 8 C s
Vector 123 Occ=0.000000D+00 E= 4.517015D-01
MO Center= 6.5D-01, -2.3D-02, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.855101 13 O s 314 15.720183 12 O s
286 -10.529308 11 N px 288 7.806308 11 N pz
287 -4.894329 11 N py 111 -3.412081 5 C s
112 -3.382765 5 C px 169 2.827833 7 C s
315 -2.700559 12 O px 346 2.335513 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.632998D-01
MO Center= -8.3D-01, 7.3D-01, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.929324 7 C s 111 -8.935940 5 C s
227 -6.946646 9 C s 200 -6.323011 8 C py
230 -5.819466 9 C pz 90 -5.565083 4 H s
199 4.694724 8 C px 223 4.463769 9 C s
228 -3.934719 9 C px 143 -3.762981 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.642435D-01
MO Center= -2.6D-01, 6.5D-01, 3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.842610 13 O s 314 8.554178 12 O s
286 -5.564370 11 N px 288 3.687099 11 N pz
287 -2.455923 11 N py 257 1.400552 10 C px
315 -1.361653 12 O px 346 1.258155 13 O pz
199 1.122312 8 C px 228 -1.019887 9 C px
Vector 126 Occ=0.000000D+00 E= 4.887709D-01
MO Center= -2.0D-01, 4.7D-01, 1.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.096066 7 C s 111 23.624732 5 C s
285 -9.040538 11 N s 165 8.714398 7 C s
230 7.408209 9 C pz 43 -7.351406 2 N s
252 5.815079 10 C s 72 5.504292 3 O s
229 5.396770 9 C py 142 5.045676 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946100D-01
MO Center= 8.3D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.635231 13 O s 111 3.455858 5 C s
286 3.309242 11 N px 314 -3.248014 12 O s
169 -3.215870 7 C s 230 2.568945 9 C pz
288 -2.152994 11 N pz 257 1.813299 10 C px
114 1.680356 5 C pz 287 1.573742 11 N py
Vector 128 Occ=0.000000D+00 E= 5.064270D-01
MO Center= -3.4D-01, 3.1D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 24.105872 7 C s 285 19.168601 11 N s
111 -15.115764 5 C s 43 -15.026435 2 N s
230 -9.752358 9 C pz 223 -9.062680 9 C s
200 -8.671882 8 C py 227 -8.542843 9 C s
114 -8.126659 5 C pz 107 7.806737 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079528D-01
MO Center= -3.5D-01, 8.5D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.313801 9 C s 169 -29.301812 7 C s
200 22.656798 8 C py 199 -13.889501 8 C px
230 13.912174 9 C pz 172 -13.479981 7 C pz
170 -10.579043 7 C px 229 9.129339 9 C py
111 -8.331993 5 C s 285 -7.417667 11 N s
Vector 130 Occ=0.000000D+00 E= 5.161798D-01
MO Center= -6.5D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.486550 11 N s 169 6.296480 7 C s
43 -5.394852 2 N s 111 -5.039978 5 C s
107 3.174215 5 C s 228 -3.137692 9 C px
343 -2.926624 13 O s 199 2.674571 8 C px
114 -2.318063 5 C pz 223 -2.216571 9 C s
Vector 131 Occ=0.000000D+00 E= 5.297177D-01
MO Center= -2.5D-01, 6.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.998528 5 C s 227 -11.334804 9 C s
285 9.087831 11 N s 223 8.449564 9 C s
72 8.205189 3 O s 136 7.747534 6 C s
169 -7.201440 7 C s 43 -6.884183 2 N s
228 -6.557939 9 C px 230 -6.233186 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.314988D-01
MO Center= -3.6D-01, 8.4D-01, 9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -8.555930 7 C s 111 8.173659 5 C s
107 -7.131500 5 C s 136 5.223991 6 C s
229 5.050434 9 C py 72 4.837414 3 O s
223 4.804475 9 C s 257 4.453708 10 C px
44 4.168160 2 N px 228 -4.022941 9 C px
Vector 133 Occ=0.000000D+00 E= 5.387676D-01
MO Center= -4.2D-01, 1.6D-01, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.779040 9 C s 169 -13.828604 7 C s
229 9.977531 9 C py 223 -9.729530 9 C s
200 9.221623 8 C py 171 8.838880 7 C py
170 -8.217679 7 C px 107 -8.122958 5 C s
142 -7.488707 6 C py 44 6.514222 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491385D-01
MO Center= -5.2D-02, 8.5D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.330027 2 N s 111 6.006978 5 C s
72 -4.319144 3 O s 227 -3.790327 9 C s
114 3.653329 5 C pz 142 3.199089 6 C py
169 -2.847941 7 C s 172 2.523299 7 C pz
46 -2.348359 2 N pz 112 2.248843 5 C px
Vector 135 Occ=0.000000D+00 E= 5.508755D-01
MO Center= -2.2D-01, 5.6D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.652421 2 N s 72 -12.292440 3 O s
111 12.057927 5 C s 114 9.661402 5 C pz
227 -9.115940 9 C s 44 -6.835201 2 N px
142 6.855684 6 C py 285 6.340511 11 N s
46 -6.185065 2 N pz 112 5.847427 5 C px
Vector 136 Occ=0.000000D+00 E= 5.749581D-01
MO Center= -1.1D-01, 3.8D-01, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.833552 2 N s 107 -9.024789 5 C s
285 6.887465 11 N s 72 -6.717369 3 O s
194 -5.828851 8 C s 165 5.380641 7 C s
45 4.131511 2 N py 136 3.807946 6 C s
227 -3.787058 9 C s 343 -3.516502 13 O s
Vector 137 Occ=0.000000D+00 E= 5.767176D-01
MO Center= -4.6D-01, 2.7D-01, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.625586 2 N s 107 -12.837147 5 C s
72 -10.366245 3 O s 285 10.270940 11 N s
165 7.082225 7 C s 194 -6.843366 8 C s
227 -6.097897 9 C s 45 5.767425 2 N py
142 5.718638 6 C py 136 5.579046 6 C s
Vector 138 Occ=0.000000D+00 E= 5.808759D-01
MO Center= -6.7D-01, 7.4D-01, -3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.559399 2 N s 107 -3.553347 5 C s
72 -2.775763 3 O s 285 2.630930 11 N s
142 2.058747 6 C py 44 -1.852851 2 N px
165 1.830213 7 C s 114 1.817708 5 C pz
172 1.743041 7 C pz 314 -1.746508 12 O s
Vector 139 Occ=0.000000D+00 E= 6.013490D-01
MO Center= -8.3D-01, 5.4D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.864372 9 C s 200 15.132674 8 C py
169 -14.956408 7 C s 111 -14.727825 5 C s
172 -12.672255 7 C pz 252 11.003574 10 C s
142 -10.549292 6 C py 230 10.550692 9 C pz
258 -10.161019 10 C py 199 -9.287862 8 C px
Vector 140 Occ=0.000000D+00 E= 6.124244D-01
MO Center= -5.5D-02, 9.9D-01, 5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.494268 8 C s 43 11.871444 2 N s
111 11.909831 5 C s 227 -11.876832 9 C s
142 10.175075 6 C py 165 -9.441779 7 C s
285 -8.150936 11 N s 170 7.594960 7 C px
72 -7.020424 3 O s 172 6.684757 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.316365D-01
MO Center= -1.5D+00, 2.9D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.706834 12 O s 343 -3.361071 13 O s
286 -2.600994 11 N px 228 2.573554 9 C px
288 1.890105 11 N pz 230 -1.463038 9 C pz
287 -1.243031 11 N py 257 -1.136309 10 C px
199 -1.009782 8 C px 194 0.867663 8 C s
Vector 142 Occ=0.000000D+00 E= 6.339584D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.872556 7 C s 171 -16.813813 7 C py
227 -11.718157 9 C s 229 -11.539189 9 C py
111 -10.472422 5 C s 142 10.443277 6 C py
165 -9.021263 7 C s 170 8.749789 7 C px
401 8.147331 16 H s 113 -7.886929 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371937D-01
MO Center= 1.8D-01, 5.6D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.975937 7 C s 111 -7.022778 5 C s
227 -6.789259 9 C s 171 -5.709626 7 C py
229 -4.329028 9 C py 230 -4.315462 9 C pz
194 -4.173169 8 C s 200 -4.056489 8 C py
199 3.819818 8 C px 113 -3.588372 5 C py
Vector 144 Occ=0.000000D+00 E= 6.384472D-01
MO Center= -1.5D-02, 7.0D-01, 6.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.707340 7 C s 111 -15.082789 5 C s
227 -13.824632 9 C s 230 -11.847231 9 C pz
200 -11.007640 8 C py 194 -10.407384 8 C s
199 8.402521 8 C px 285 -6.496260 11 N s
252 -6.367580 10 C s 229 -6.314748 9 C py
Vector 145 Occ=0.000000D+00 E= 6.539914D-01
MO Center= -3.9D-01, -4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.849299 11 N s 252 -8.626850 10 C s
136 8.204186 6 C s 281 -7.486227 11 N s
200 4.166710 8 C py 227 4.098396 9 C s
39 3.585833 2 N s 109 -3.595904 5 C py
14 -3.556011 1 O s 165 -3.490071 7 C s
Vector 146 Occ=0.000000D+00 E= 6.740211D-01
MO Center= -3.0D-01, 1.3D-01, 3.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.046352 5 C s 169 -17.801006 7 C s
227 -14.581314 9 C s 107 12.865219 5 C s
142 10.710630 6 C py 43 -9.365770 2 N s
172 7.812688 7 C pz 165 6.930297 7 C s
258 -6.089017 10 C py 170 5.024282 7 C px
Vector 147 Occ=0.000000D+00 E= 6.761903D-01
MO Center= -3.1D-03, 3.2D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.728049 5 C s 169 -16.915604 7 C s
227 -15.376513 9 C s 107 12.864687 5 C s
142 11.102123 6 C py 43 -9.020691 2 N s
172 8.066590 7 C pz 165 7.870493 7 C s
258 -5.767570 10 C py 170 5.709997 7 C px
Vector 148 Occ=0.000000D+00 E= 6.848240D-01
MO Center= -9.4D-01, 1.1D+00, -6.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.667639 7 C s 165 12.799780 7 C s
227 -11.404556 9 C s 136 -10.367801 6 C s
223 -10.200738 9 C s 200 -7.019296 8 C py
252 6.751706 10 C s 107 -6.271949 5 C s
229 -6.286680 9 C py 168 -5.843987 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.931513D-01
MO Center= -7.7D-01, 3.1D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.377090 5 C s 227 -13.007815 9 C s
14 -10.482601 1 O s 169 -10.013953 7 C s
257 9.010558 10 C px 45 -8.631920 2 N py
259 8.559292 10 C pz 107 8.316453 5 C s
172 7.780110 7 C pz 223 7.130677 9 C s
Vector 150 Occ=0.000000D+00 E= 7.116155D-01
MO Center= -3.6D-01, 1.7D-01, -4.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.667047 9 C s 252 -12.123306 10 C s
136 -10.686360 6 C s 194 -9.335056 8 C s
165 8.924349 7 C s 39 5.962406 2 N s
111 -5.089610 5 C s 43 4.412313 2 N s
226 -4.301780 9 C pz 255 -4.173313 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.186233D-01
MO Center= -5.1D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.233428 2 N pz 112 1.192579 5 C px
228 -1.194181 9 C px 282 -1.111440 11 N px
114 -1.072925 5 C pz 224 1.004949 9 C px
44 -0.988785 2 N px 39 -0.902913 2 N s
284 0.890551 11 N pz 45 -0.836353 2 N py
Vector 152 Occ=0.000000D+00 E= 7.251180D-01
MO Center= -4.6D-01, -2.2D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.482781 5 C s 252 18.965746 10 C s
169 -17.193044 7 C s 227 -15.056664 9 C s
142 9.840417 6 C py 39 8.758413 2 N s
223 -7.574451 9 C s 72 -7.278350 3 O s
136 7.110686 6 C s 143 7.119780 6 C pz
Vector 153 Occ=0.000000D+00 E= 7.552014D-01
MO Center= 4.5D-01, -1.9D-01, 4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.664498 9 C py 109 7.220752 5 C py
255 -6.889200 10 C pz 285 6.316634 11 N s
111 6.199767 5 C s 253 -6.061210 10 C px
227 -5.911029 9 C s 226 -5.699313 9 C pz
108 -5.536840 5 C px 194 5.113268 8 C s
Vector 154 Occ=0.000000D+00 E= 7.626485D-01
MO Center= 1.4D-01, 6.1D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.149157 13 O s 314 -1.582308 12 O s
310 1.263670 12 O s 339 -1.110089 13 O s
197 1.018075 8 C pz 226 -1.003456 9 C pz
288 -0.924762 11 N pz 196 -0.897379 8 C py
195 -0.824729 8 C px 166 0.781838 7 C px
Vector 155 Occ=0.000000D+00 E= 7.658077D-01
MO Center= 1.0D-01, -1.4D-01, 2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.488383 9 C s 252 -9.779294 10 C s
136 9.252865 6 C s 109 -9.148749 5 C py
281 8.650690 11 N s 111 7.270701 5 C s
108 5.183575 5 C px 138 -5.084331 6 C py
169 -5.059968 7 C s 285 -4.808317 11 N s
Vector 156 Occ=0.000000D+00 E= 7.731902D-01
MO Center= -1.3D+00, -3.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.042996 5 C px 314 -2.725852 12 O s
343 2.736848 13 O s 44 -2.506414 2 N px
114 -2.485258 5 C pz 286 2.339244 11 N px
46 2.077890 2 N pz 40 1.464649 2 N px
113 1.405210 5 C py 111 1.356030 5 C s
Vector 157 Occ=0.000000D+00 E= 7.886941D-01
MO Center= 8.1D-01, -3.6D-01, 8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.673414 11 N s 111 11.426737 5 C s
252 9.774486 10 C s 107 -8.552690 5 C s
314 -7.401779 12 O s 343 -7.332219 13 O s
169 -6.523933 7 C s 226 6.297878 9 C pz
227 -6.017839 9 C s 43 -5.464740 2 N s
Vector 158 Occ=0.000000D+00 E= 7.995680D-01
MO Center= 4.4D-01, -1.3D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.995027 10 C s 194 10.505478 8 C s
230 8.594705 9 C pz 111 7.413281 5 C s
372 -6.459560 14 O s 228 6.196150 9 C px
169 -5.989914 7 C s 285 -5.829986 11 N s
226 -5.154402 9 C pz 259 -5.098165 10 C pz
Vector 159 Occ=0.000000D+00 E= 8.266742D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.825456 7 C s 111 -8.282891 5 C s
227 -7.916098 9 C s 107 6.403594 5 C s
285 6.189853 11 N s 223 -6.095007 9 C s
196 -5.690828 8 C py 200 -5.264601 8 C py
225 -5.224160 9 C py 257 -4.779903 10 C px
Vector 160 Occ=0.000000D+00 E= 8.517268D-01
MO Center= -2.3D-02, 3.5D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.629548 11 N s 165 5.462383 7 C s
196 -4.291654 8 C py 227 -4.244754 9 C s
223 -4.023842 9 C s 230 -3.793555 9 C pz
228 -3.563477 9 C px 195 3.271858 8 C px
226 -3.116809 9 C pz 197 2.910180 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.540507D-01
MO Center= 1.0D-01, 6.3D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.305035 7 C s 223 -6.880233 9 C s
227 -6.034796 9 C s 285 6.006912 11 N s
196 -5.842107 8 C py 195 5.131435 8 C px
230 -4.894769 9 C pz 225 -4.334611 9 C py
228 -4.011798 9 C px 226 -3.075100 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.725204D-01
MO Center= -1.7D-01, 2.2D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.608699 11 N px 284 -1.855704 11 N pz
339 1.799030 13 O s 343 1.797069 13 O s
314 -1.781915 12 O s 310 -1.619336 12 O s
137 -1.256309 6 C px 283 1.180622 11 N py
166 1.114643 7 C px 226 1.073076 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.921713D-01
MO Center= -6.1D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.595469 6 C py 167 -5.703355 7 C py
197 5.271699 8 C pz 111 -5.105187 5 C s
136 -4.537898 6 C s 169 4.278253 7 C s
195 4.135503 8 C px 109 3.985867 5 C py
165 3.785850 7 C s 372 -3.790629 14 O s
Vector 164 Occ=0.000000D+00 E= 9.122120D-01
MO Center= 3.2D-01, 4.3D-01, 6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.742843 9 C s 285 -8.616141 11 N s
111 -5.649852 5 C s 230 4.890371 9 C pz
196 4.781591 8 C py 200 4.672054 8 C py
228 4.575882 9 C px 39 -4.519994 2 N s
109 -3.812726 5 C py 195 -3.181024 8 C px
Vector 165 Occ=0.000000D+00 E= 9.301303D-01
MO Center= -4.3D-01, -1.4D-02, -5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.531989 9 C s 136 4.986120 6 C s
110 -4.707092 5 C pz 169 -4.707821 7 C s
165 -4.191009 7 C s 111 4.159333 5 C s
43 -4.110706 2 N s 281 4.052646 11 N s
39 -3.725525 2 N s 252 -3.627140 10 C s
Vector 166 Occ=0.000000D+00 E= 9.325932D-01
MO Center= -4.2D-01, 1.3D-01, -5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.128416 9 C s 136 6.134690 6 C s
111 5.487042 5 C s 169 -5.327330 7 C s
43 -5.088328 2 N s 165 -4.873277 7 C s
285 4.578266 11 N s 39 -4.527496 2 N s
281 4.381259 11 N s 110 -4.166285 5 C pz
Vector 167 Occ=0.000000D+00 E= 9.498380D-01
MO Center= -9.0D-03, -1.9D-01, -5.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.276345 2 N s 110 2.569974 5 C pz
223 -2.397508 9 C s 194 2.338093 8 C s
43 1.804902 2 N s 72 -1.616395 3 O s
109 1.406320 5 C py 138 1.138139 6 C py
111 -1.109389 5 C s 225 -1.099588 9 C py
Vector 168 Occ=0.000000D+00 E= 9.572963D-01
MO Center= 7.1D-02, 1.2D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.580739 2 N s 165 -8.916362 7 C s
194 8.680867 8 C s 223 -6.269888 9 C s
136 4.297519 6 C s 110 4.223168 5 C pz
109 4.006616 5 C py 111 -3.961350 5 C s
167 3.756249 7 C py 227 3.529850 9 C s
Vector 169 Occ=0.000000D+00 E= 9.810162D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.888899 5 C s 169 -3.029423 7 C s
165 1.930556 7 C s 227 -1.458134 9 C s
136 -1.347717 6 C s 143 1.297423 6 C pz
257 1.244535 10 C px 142 1.147344 6 C py
69 -1.111732 3 O px 197 0.921372 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.843730D-01
MO Center= -1.6D+00, 1.3D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.690535 5 C s 169 -25.880532 7 C s
227 -11.108473 9 C s 142 9.824401 6 C py
143 8.613744 6 C pz 259 5.940687 10 C pz
107 -5.591635 5 C s 257 5.425771 10 C px
165 5.226670 7 C s 72 4.851899 3 O s
Vector 171 Occ=0.000000D+00 E= 9.917479D-01
MO Center= -1.2D-02, 2.7D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.861223 5 C s 169 -6.232395 7 C s
72 2.288968 3 O s 143 2.190497 6 C pz
227 -2.071477 9 C s 314 -1.970955 12 O s
43 -1.928738 2 N s 194 1.891092 8 C s
230 1.890684 9 C pz 142 1.845581 6 C py
Vector 172 Occ=0.000000D+00 E= 1.004595D+00
MO Center= 3.4D-01, 1.3D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.752710 5 C s 169 -7.228291 7 C s
197 -6.576244 8 C pz 368 6.133783 14 O s
72 5.896802 3 O s 194 5.880922 8 C s
165 -5.700859 7 C s 196 -5.591289 8 C py
225 -5.288777 9 C py 43 -5.068340 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013732D+00
MO Center= -4.4D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.449180 13 O s 46 -1.431775 2 N pz
11 1.342915 1 O px 44 1.248709 2 N px
111 -1.172237 5 C s 15 -1.118576 1 O px
284 1.089110 11 N pz 339 -1.057604 13 O s
13 -0.979023 1 O pz 112 -0.973877 5 C px
Vector 174 Occ=0.000000D+00 E= 1.024459D+00
MO Center= -4.4D-01, -5.5D-02, -5.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.051429 3 O s 252 -7.008917 10 C s
43 -5.505526 2 N s 254 -4.257580 10 C py
107 4.130214 5 C s 44 4.099025 2 N px
165 -4.043534 7 C s 228 -3.861489 9 C px
230 -3.879869 9 C pz 259 3.579632 10 C pz
Vector 175 Occ=0.000000D+00 E= 1.030005D+00
MO Center= 1.2D+00, -1.3D+00, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.045749 11 N s 312 0.995124 12 O py
343 -0.980494 13 O s 259 0.854755 10 C pz
341 -0.858838 13 O py 342 -0.783651 13 O pz
114 -0.776041 5 C pz 339 0.749201 13 O s
346 0.730298 13 O pz 257 -0.719366 10 C px
Vector 176 Occ=0.000000D+00 E= 1.037873D+00
MO Center= -4.3D-01, 8.9D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.317975 3 O s 43 -1.980473 2 N s
227 -1.754317 9 C s 111 1.688115 5 C s
282 -1.583159 11 N px 314 1.243739 12 O s
310 1.095496 12 O s 284 0.977890 11 N pz
168 0.967272 7 C pz 46 0.912129 2 N pz
Vector 177 Occ=0.000000D+00 E= 1.049071D+00
MO Center= 7.6D-01, 3.4D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.223915 5 C s 136 14.165223 6 C s
227 -13.504736 9 C s 43 -10.332389 2 N s
223 -9.377410 9 C s 252 8.845845 10 C s
107 -8.078494 5 C s 72 7.755746 3 O s
110 -7.168502 5 C pz 39 -6.554231 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064362D+00
MO Center= -2.3D-01, -9.0D-01, -9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.402493 9 C s 111 -12.078147 5 C s
107 8.030553 5 C s 14 -6.974804 1 O s
229 6.978238 9 C py 142 -5.663650 6 C py
172 -5.526615 7 C pz 200 5.258183 8 C py
223 -5.134684 9 C s 170 -4.890931 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067322D+00
MO Center= 1.1D+00, -2.2D-01, 1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.059996 5 C s 343 4.317056 13 O s
314 -4.155603 12 O s 194 -3.629328 8 C s
252 -3.532642 10 C s 282 3.424417 11 N px
310 -3.393712 12 O s 136 -3.035384 6 C s
339 3.040924 13 O s 286 2.944274 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070453D+00
MO Center= -8.0D-01, -4.8D-01, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.841613 5 C s 136 -18.300689 6 C s
194 -17.892177 8 C s 252 -16.175693 10 C s
223 15.155211 9 C s 165 14.628755 7 C s
43 -12.817575 2 N s 14 9.571401 1 O s
167 -8.187833 7 C py 254 -7.505374 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078159D+00
MO Center= 1.0D+00, 5.9D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.988265 5 C s 227 -20.631335 9 C s
165 12.197226 7 C s 252 -10.530800 10 C s
142 8.676891 6 C py 169 -8.444340 7 C s
136 -7.470039 6 C s 172 7.357582 7 C pz
223 6.228446 9 C s 107 6.083610 5 C s
Vector 182 Occ=0.000000D+00 E= 1.089574D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.660480 6 C s 223 -12.107347 9 C s
39 -11.897854 2 N s 14 10.804423 1 O s
109 -8.278318 5 C py 72 -7.421788 3 O s
45 7.330198 2 N py 194 7.247788 8 C s
165 -6.908501 7 C s 111 -5.724947 5 C s
Vector 183 Occ=0.000000D+00 E= 1.095660D+00
MO Center= -1.6D-02, 2.1D-01, 3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.587117 6 C s 165 -6.424419 7 C s
252 6.396114 10 C s 194 5.813374 8 C s
223 -5.800740 9 C s 39 -4.041290 2 N s
110 -3.688180 5 C pz 107 -3.182672 5 C s
111 -3.037184 5 C s 254 3.040589 10 C py
Vector 184 Occ=0.000000D+00 E= 1.096603D+00
MO Center= -2.8D-02, 1.0D-01, 6.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 30.562389 10 C s 165 -27.176518 7 C s
194 23.112095 8 C s 136 20.817517 6 C s
223 -18.117249 9 C s 107 -14.614108 5 C s
254 13.035363 10 C py 110 -11.720460 5 C pz
43 -11.256332 2 N s 285 -11.174675 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107630D+00
MO Center= 5.8D-01, -1.8D-01, 7.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.138960 10 C s 136 5.015906 6 C s
165 -5.023131 7 C s 194 4.766390 8 C s
223 -4.236281 9 C s 314 3.666053 12 O s
343 -3.104562 13 O s 107 -3.067262 5 C s
254 2.932607 10 C py 43 -2.753670 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116727D+00
MO Center= -1.0D-01, 3.5D-02, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 23.116024 7 C s 136 -16.868806 6 C s
252 -12.488746 10 C s 107 9.758797 5 C s
223 9.018735 9 C s 169 -8.369905 7 C s
72 7.710737 3 O s 167 -7.334063 7 C py
227 6.999087 9 C s 194 -6.844986 8 C s
Vector 187 Occ=0.000000D+00 E= 1.119026D+00
MO Center= -1.3D-01, 6.9D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.125043 6 C s 111 14.085419 5 C s
169 -10.968673 7 C s 194 -10.228635 8 C s
223 9.512853 9 C s 110 9.312623 5 C pz
107 8.158493 5 C s 252 -8.038419 10 C s
39 7.964779 2 N s 254 -6.755476 10 C py
Vector 188 Occ=0.000000D+00 E= 1.128542D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.585450 13 O s 314 8.293223 12 O s
286 -3.899422 11 N px 288 3.100706 11 N pz
228 -2.589231 9 C px 199 2.498196 8 C px
282 -2.296903 11 N px 287 -2.027045 11 N py
252 1.788392 10 C s 201 -1.763363 8 C pz
Vector 189 Occ=0.000000D+00 E= 1.135682D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.390747 10 C s 14 14.251117 1 O s
72 -13.648911 3 O s 45 10.813087 2 N py
223 9.875409 9 C s 110 6.441314 5 C pz
39 5.836074 2 N s 108 5.297702 5 C px
227 5.229905 9 C s 44 -5.147879 2 N px
Vector 190 Occ=0.000000D+00 E= 1.152955D+00
MO Center= 2.3D-01, 3.8D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.577315 7 C s 227 -24.913061 9 C s
200 -15.108872 8 C py 136 -14.070223 6 C s
43 11.909865 2 N s 199 10.098618 8 C px
109 9.234428 5 C py 230 -8.882002 9 C pz
229 -7.462234 9 C py 170 7.300899 7 C px
Vector 191 Occ=0.000000D+00 E= 1.155020D+00
MO Center= 1.1D+00, -2.8D-01, 1.5D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.041350 13 O s 314 -10.551571 12 O s
286 7.828745 11 N px 227 -6.079648 9 C s
288 -5.828487 11 N pz 169 5.637099 7 C s
287 3.736074 11 N py 339 -3.448859 13 O s
199 3.383164 8 C px 200 -3.359646 8 C py
Vector 192 Occ=0.000000D+00 E= 1.159785D+00
MO Center= 6.1D-01, -2.4D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.875077 11 N s 111 16.973603 5 C s
227 -15.551624 9 C s 314 9.390951 12 O s
200 -7.993278 8 C py 172 7.415398 7 C pz
39 -6.519609 2 N s 229 -6.227823 9 C py
223 5.769337 9 C s 142 5.713450 6 C py
Vector 193 Occ=0.000000D+00 E= 1.168817D+00
MO Center= -6.3D-01, -1.1D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.762473 7 C s 111 -17.959383 5 C s
107 -7.716431 5 C s 39 6.949390 2 N s
200 -6.122162 8 C py 14 5.507275 1 O s
45 5.372544 2 N py 229 -4.603303 9 C py
230 -4.226842 9 C pz 171 -4.042198 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196720D+00
MO Center= 1.3D-01, 3.2D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.536537 5 C s 285 -15.133624 11 N s
169 -15.033757 7 C s 223 13.744359 9 C s
252 -13.142124 10 C s 165 9.216303 7 C s
230 9.004273 9 C pz 227 -8.815136 9 C s
228 7.460891 9 C px 142 6.793289 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197567D+00
MO Center= -3.9D-01, 5.2D-01, -2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.813824 6 C s 252 18.084154 10 C s
43 -15.217405 2 N s 165 -12.702141 7 C s
111 12.175994 5 C s 223 -9.148451 9 C s
72 7.816182 3 O s 227 -7.830537 9 C s
254 6.305529 10 C py 114 -5.453432 5 C pz
Vector 196 Occ=0.000000D+00 E= 1.202953D+00
MO Center= 3.0D-01, -1.3D-03, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.871150 13 O s 314 -5.583086 12 O s
43 4.676744 2 N s 286 3.697450 11 N px
285 -3.506611 11 N s 288 -3.457842 11 N pz
227 2.501051 9 C s 339 -2.372915 13 O s
287 2.077803 11 N py 112 2.055480 5 C px
Vector 197 Occ=0.000000D+00 E= 1.207669D+00
MO Center= -1.3D-01, -3.1D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.070150 9 C s 43 16.824544 2 N s
285 -12.487217 11 N s 223 -10.963371 9 C s
111 -9.823280 5 C s 14 -9.368180 1 O s
200 7.916682 8 C py 230 7.593785 9 C pz
169 -6.875648 7 C s 72 -6.485580 3 O s
Vector 198 Occ=0.000000D+00 E= 1.222659D+00
MO Center= 1.8D-01, 7.0D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.305732 9 C s 169 15.155425 7 C s
200 -10.472506 8 C py 107 9.327219 5 C s
194 -8.958993 8 C s 285 7.373419 11 N s
72 -6.996571 3 O s 230 -6.870250 9 C pz
199 6.574306 8 C px 14 6.118826 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230109D+00
MO Center= -9.6D-02, 2.1D-01, -6.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.321404 9 C s 227 15.755117 9 C s
169 -11.256496 7 C s 194 -10.673841 8 C s
200 9.889776 8 C py 43 8.234054 2 N s
72 -7.201965 3 O s 172 -6.523685 7 C pz
111 -6.473699 5 C s 199 -5.815819 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242793D+00
MO Center= -2.1D-01, -6.4D-02, -2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.362391 5 C s 136 10.901784 6 C s
109 -10.533600 5 C py 252 -9.725667 10 C s
255 9.768833 10 C pz 253 9.372096 10 C px
72 8.530746 3 O s 165 -7.947542 7 C s
108 7.370324 5 C px 223 -6.612061 9 C s
Vector 201 Occ=0.000000D+00 E= 1.251998D+00
MO Center= 3.8D-01, -5.8D-03, 4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -8.423170 7 C s 107 7.688756 5 C s
314 7.509096 12 O s 194 -7.234536 8 C s
165 6.677922 7 C s 223 6.623251 9 C s
136 -6.015113 6 C s 343 -6.006480 13 O s
227 5.002395 9 C s 286 -4.313313 11 N px
Vector 202 Occ=0.000000D+00 E= 1.254414D+00
MO Center= -2.7D-01, 3.6D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.141581 5 C s 169 -12.743511 7 C s
194 -12.561090 8 C s 227 8.512676 9 C s
252 -8.463731 10 C s 72 7.185174 3 O s
138 7.013397 6 C py 223 7.037965 9 C s
200 6.542475 8 C py 165 5.944628 7 C s
Vector 203 Occ=0.000000D+00 E= 1.289259D+00
MO Center= 4.4D-02, -6.8D-02, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.054693 5 C s 43 -10.983499 2 N s
136 -10.806599 6 C s 14 9.763452 1 O s
252 9.452142 10 C s 223 -7.831714 9 C s
10 -7.120337 1 O s 339 7.149181 13 O s
310 -5.659752 12 O s 111 5.609334 5 C s
Vector 204 Occ=0.000000D+00 E= 1.293119D+00
MO Center= 3.3D-02, -1.2D-01, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -13.090311 5 C s 43 12.422397 2 N s
136 12.455500 6 C s 252 -11.100992 10 C s
14 -10.567903 1 O s 111 -9.134016 5 C s
223 7.923570 9 C s 10 7.736610 1 O s
165 -7.363302 7 C s 310 -6.551440 12 O s
Vector 205 Occ=0.000000D+00 E= 1.304324D+00
MO Center= 1.8D-02, 1.4D-01, 3.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.249379 7 C s 111 10.635853 5 C s
139 -9.624506 6 C pz 252 -8.987484 10 C s
108 8.249284 5 C px 168 -8.003128 7 C pz
196 7.367233 8 C py 368 -7.330516 14 O s
109 -7.100082 5 C py 110 7.090328 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.312262D+00
MO Center= -5.5D-01, 3.1D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.244129 13 O s 314 -1.841416 12 O s
286 1.647717 11 N px 43 -1.634645 2 N s
180 1.282688 7 C dxy 108 -1.203266 5 C px
310 1.083453 12 O s 183 -1.066172 7 C dyz
114 -1.035143 5 C pz 138 0.889409 6 C py
Vector 207 Occ=0.000000D+00 E= 1.317761D+00
MO Center= -2.1D-01, 2.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.239869 11 N s 43 8.575951 2 N s
111 -8.469636 5 C s 368 6.162793 14 O s
165 -5.044153 7 C s 136 4.955419 6 C s
169 4.866135 7 C s 197 -4.808400 8 C pz
314 -4.329385 12 O s 72 -4.236638 3 O s
Vector 208 Occ=0.000000D+00 E= 1.321740D+00
MO Center= -3.0D-01, 1.6D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.652954 5 C s 252 -19.606244 10 C s
223 13.164875 9 C s 136 -12.775157 6 C s
226 -10.084716 9 C pz 227 9.200496 9 C s
255 -8.798428 10 C pz 254 -8.435273 10 C py
194 7.809411 8 C s 224 -6.368255 9 C px
Vector 209 Occ=0.000000D+00 E= 1.338773D+00
MO Center= -9.7D-01, 3.2D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.609853 6 C s 285 11.814921 11 N s
165 -9.638731 7 C s 252 -7.856813 10 C s
139 7.257726 6 C pz 109 7.011199 5 C py
168 6.808811 7 C pz 169 6.292830 7 C s
43 -6.129627 2 N s 255 -5.830350 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.348986D+00
MO Center= -4.9D-01, 2.6D-01, -5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.221086 9 C s 194 -7.877228 8 C s
39 -7.039454 2 N s 169 -6.529251 7 C s
252 -6.037944 10 C s 109 -5.444847 5 C py
196 4.271106 8 C py 219 -4.163716 9 C s
225 4.034676 9 C py 41 -3.896316 2 N py
Vector 211 Occ=0.000000D+00 E= 1.373553D+00
MO Center= -9.8D-01, 1.2D+00, -6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.039403 10 C s 194 17.872695 8 C s
223 -17.618428 9 C s 107 -14.611446 5 C s
227 11.969076 9 C s 165 -11.303592 7 C s
111 -11.027279 5 C s 197 -6.494785 8 C pz
142 -6.142093 6 C py 200 6.171514 8 C py
Vector 212 Occ=0.000000D+00 E= 1.378568D+00
MO Center= 6.3D-02, 2.4D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.105587 10 C s 165 10.184316 7 C s
111 9.900866 5 C s 107 -8.346482 5 C s
194 -7.766715 8 C s 109 7.589363 5 C py
169 -7.535485 7 C s 195 7.017560 8 C px
225 -6.719106 9 C py 196 -6.674043 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395157D+00
MO Center= 1.1D-01, -5.6D-02, -8.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.955119 8 C s 223 -9.290508 9 C s
196 -8.798410 8 C py 225 -7.953409 9 C py
136 7.860583 6 C s 111 -7.060238 5 C s
169 6.186191 7 C s 252 -5.757812 10 C s
368 5.598119 14 O s 107 -5.479510 5 C s
Vector 214 Occ=0.000000D+00 E= 1.399302D+00
MO Center= 2.9D-02, -2.1D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.124777 9 C s 196 4.623082 8 C py
225 4.492589 9 C py 194 -4.355143 8 C s
111 3.386745 5 C s 107 2.817854 5 C s
169 -2.783522 7 C s 197 2.268040 8 C pz
168 -2.044987 7 C pz 368 -2.008099 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413189D+00
MO Center= -1.6D-01, -1.6D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.322726 6 C s 165 -1.316130 7 C s
154 1.214339 6 C dyz 122 -1.123881 5 C dxy
197 -1.121171 8 C pz 137 1.058933 6 C px
151 -1.058001 6 C dxy 314 0.984916 12 O s
111 -0.961041 5 C s 107 -0.944510 5 C s
Vector 216 Occ=0.000000D+00 E= 1.430262D+00
MO Center= 2.4D-01, 8.0D-01, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.383969 7 C s 136 -15.216889 6 C s
194 -11.629861 8 C s 285 9.122422 11 N s
168 -7.307575 7 C pz 196 6.808728 8 C py
139 -6.692103 6 C pz 111 -6.098928 5 C s
225 5.762367 9 C py 227 5.665370 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446615D+00
MO Center= 6.0D-02, 4.9D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.973179 9 C s 136 24.817333 6 C s
252 24.503699 10 C s 165 -21.439365 7 C s
194 20.792288 8 C s 107 -19.733952 5 C s
169 -9.846922 7 C s 167 8.350957 7 C py
109 -8.005548 5 C py 39 -7.778546 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463700D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.436037 6 C s 194 5.420913 8 C s
223 -4.936751 9 C s 252 4.537449 10 C s
165 -4.315481 7 C s 111 4.085240 5 C s
169 -2.508343 7 C s 285 -2.442352 11 N s
39 -2.335048 2 N s 167 1.749107 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475330D+00
MO Center= -5.2D-01, 7.2D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.748993 5 C s 107 9.675645 5 C s
169 -7.935568 7 C s 165 6.966510 7 C s
171 6.443424 7 C py 138 6.074178 6 C py
196 -5.989871 8 C py 109 5.302568 5 C py
168 4.710479 7 C pz 225 -4.706486 9 C py
Vector 220 Occ=0.000000D+00 E= 1.509702D+00
MO Center= 3.7D-01, -3.3D-01, 7.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.007678 7 C s 165 -7.378887 7 C s
227 -5.707037 9 C s 136 5.562915 6 C s
194 5.141781 8 C s 111 -4.918652 5 C s
223 -4.545484 9 C s 107 -4.089322 5 C s
229 -4.082781 9 C py 258 3.918918 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513231D+00
MO Center= -2.6D-01, -7.9D-02, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -13.849017 7 C s 165 12.609438 7 C s
194 -10.237886 8 C s 136 -9.875008 6 C s
227 9.618367 9 C s 223 9.078530 9 C s
111 6.447549 5 C s 258 -6.210566 10 C py
107 6.114315 5 C s 225 6.006093 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534420D+00
MO Center= -5.0D-01, 1.6D-01, -5.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.083237 5 C s 165 -13.991322 7 C s
194 12.190404 8 C s 136 12.072150 6 C s
169 -10.417489 7 C s 252 10.327137 10 C s
227 -9.317736 9 C s 142 7.952799 6 C py
223 -7.363288 9 C s 368 6.372420 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564109D+00
MO Center= -4.0D-01, 2.6D-01, -3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.729317 5 C s 281 -6.618493 11 N s
107 6.415532 5 C s 194 5.981258 8 C s
223 -5.638487 9 C s 43 -5.471637 2 N s
227 -5.408655 9 C s 368 5.381177 14 O s
197 -5.182385 8 C pz 226 5.120809 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566549D+00
MO Center= -3.3D-01, -2.6D-02, -4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.520002 5 C s 107 4.755017 5 C s
281 -4.010074 11 N s 227 -3.776522 9 C s
43 -3.612468 2 N s 194 3.386048 8 C s
226 3.289522 9 C pz 197 -3.270004 8 C pz
368 3.131664 14 O s 223 -2.744628 9 C s
Vector 225 Occ=0.000000D+00 E= 1.598521D+00
MO Center= -5.6D-01, 3.4D-01, -5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.995847 9 C s 107 8.275507 5 C s
136 -6.274336 6 C s 111 6.028526 5 C s
194 -4.897185 8 C s 165 4.780344 7 C s
42 -3.718622 2 N pz 167 -3.435463 7 C py
39 -3.370108 2 N s 43 -3.104933 2 N s
Vector 226 Occ=0.000000D+00 E= 1.613551D+00
MO Center= -2.1D+00, -7.8D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.923648 3 O dxy 87 -0.808487 3 O dzz
84 0.677247 3 O dxz 95 0.572390 4 H px
25 0.504429 1 O dxy 82 0.503777 3 O dxx
42 0.496312 2 N pz 40 -0.480653 2 N px
97 -0.429581 4 H pz 44 0.413961 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637068D+00
MO Center= 1.9D-01, 2.2D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.174885 9 C s 227 -10.771809 9 C s
252 -8.338601 10 C s 200 -6.364757 8 C py
111 6.181258 5 C s 136 -6.020721 6 C s
172 5.261287 7 C pz 169 5.230625 7 C s
39 5.203568 2 N s 110 5.059126 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.648056D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.042374 7 C s 223 12.934473 9 C s
252 -10.200101 10 C s 281 8.874871 11 N s
136 -8.717088 6 C s 197 8.046765 8 C pz
169 -7.572158 7 C s 194 -7.606110 8 C s
368 -6.800116 14 O s 224 -6.290256 9 C px
Vector 229 Occ=0.000000D+00 E= 1.667601D+00
MO Center= -1.8D-01, -2.7D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.685153 11 N s 111 8.949560 5 C s
165 8.359423 7 C s 194 -7.991030 8 C s
224 -6.999102 9 C px 226 -7.018641 9 C pz
197 6.864267 8 C pz 41 -6.667357 2 N py
108 -6.255722 5 C px 109 5.764551 5 C py
Vector 230 Occ=0.000000D+00 E= 1.702896D+00
MO Center= -1.1D+00, -5.1D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.785981 5 C s 252 -8.649670 10 C s
223 7.536002 9 C s 109 -6.592164 5 C py
281 6.224977 11 N s 136 5.405401 6 C s
43 -4.659238 2 N s 169 -4.412130 7 C s
41 3.831666 2 N py 285 -3.593028 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709631D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.523233 13 O s 282 3.285035 11 N px
310 -3.155080 12 O s 284 -2.810711 11 N pz
283 2.011592 11 N py 136 -1.364305 6 C s
165 1.272855 7 C s 224 -1.262878 9 C px
311 1.235759 12 O px 195 1.181493 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733170D+00
MO Center= 7.3D-01, -4.2D-01, 7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.498166 9 C s 281 7.087806 11 N s
39 -6.045445 2 N s 226 -4.855380 9 C pz
110 -4.686820 5 C pz 108 -4.379520 5 C px
194 -4.294524 8 C s 41 -3.723075 2 N py
252 -3.738460 10 C s 240 -3.445936 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752253D+00
MO Center= 9.6D-01, 2.7D-02, 9.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.079508 8 C s 225 -5.690359 9 C py
226 -4.626685 9 C pz 255 -4.447696 10 C pz
196 -4.330009 8 C py 253 -3.614552 10 C px
223 -3.338467 9 C s 165 -2.852886 7 C s
109 2.653878 5 C py 227 -2.608291 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759415D+00
MO Center= 5.5D-01, 2.3D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.939752 8 C s 225 -4.368084 9 C py
226 -3.879967 9 C pz 196 -3.488227 8 C py
255 -3.275676 10 C pz 223 -3.158743 9 C s
165 -2.870513 7 C s 253 -2.493416 10 C px
39 -2.389497 2 N s 169 2.207195 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797065D+00
MO Center= 4.2D-01, -2.9D-01, 3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.004076 2 N s 252 12.753298 10 C s
107 -9.759100 5 C s 223 -9.011119 9 C s
194 8.105655 8 C s 109 7.501338 5 C py
224 7.362146 9 C px 197 -7.097271 8 C pz
226 7.119224 9 C pz 42 5.898847 2 N pz
Vector 236 Occ=0.000000D+00 E= 1.800157D+00
MO Center= -2.0D-01, -4.1D-02, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.818508 11 N s 223 9.010848 9 C s
285 -7.631136 11 N s 252 -7.547206 10 C s
224 -5.144642 9 C px 39 -4.830296 2 N s
226 -4.750788 9 C pz 109 -4.700640 5 C py
225 3.753033 9 C py 136 3.718189 6 C s
Vector 237 Occ=0.000000D+00 E= 1.837284D+00
MO Center= 1.3D-01, -1.5D-01, 7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.088413 10 C s 39 13.303883 2 N s
225 -10.073086 9 C py 255 -8.462353 10 C pz
226 -7.448339 9 C pz 223 7.362198 9 C s
110 6.902546 5 C pz 109 6.519611 5 C py
253 -5.035366 10 C px 42 4.716193 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847049D+00
MO Center= -5.8D-02, 1.3D-01, 3.7D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.111818 2 N s 285 6.253497 11 N s
252 -5.747510 10 C s 165 5.030283 7 C s
136 -4.500397 6 C s 110 4.256306 5 C pz
227 -3.842805 9 C s 197 3.016274 8 C pz
368 -2.928093 14 O s 108 2.776316 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887892D+00
MO Center= 3.7D-02, 6.6D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.826165 10 C s 136 8.376550 6 C s
165 -7.973763 7 C s 107 -7.903275 5 C s
223 -7.474210 9 C s 39 4.398122 2 N s
197 -4.021645 8 C pz 194 3.792697 8 C s
254 3.365674 10 C py 368 3.312598 14 O s
Vector 240 Occ=0.000000D+00 E= 1.910054D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.942722 5 C dxy 53 0.910422 2 N dxx
86 0.844174 3 O dyz 58 -0.776871 2 N dzz
83 -0.672203 3 O dxy 82 0.633582 3 O dxx
123 0.606212 5 C dxz 69 0.588051 3 O px
151 0.563177 6 C dxy 125 -0.503927 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.918244D+00
MO Center= -9.4D-01, -8.8D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.136817 2 N s 111 9.044281 5 C s
107 -7.526248 5 C s 252 6.490417 10 C s
169 -4.872378 7 C s 136 4.733013 6 C s
122 4.294689 5 C dxy 226 3.994683 9 C pz
35 -3.949976 2 N s 138 -3.470112 6 C py
Vector 242 Occ=0.000000D+00 E= 1.952057D+00
MO Center= 8.4D-01, 4.0D-01, 1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 -0.909926 11 N dxx 252 0.897621 10 C s
299 -0.838217 11 N dyz 213 0.829038 8 C dzz
326 -0.756792 12 O dxz 111 0.729085 5 C s
355 0.689003 13 O dxz 383 -0.690165 14 O dxy
387 0.674487 14 O dzz 369 0.647790 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990444D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.187063 7 C s 252 8.111212 10 C s
136 7.712432 6 C s 107 -6.978411 5 C s
281 6.031559 11 N s 223 -5.977975 9 C s
211 4.322884 8 C dyy 190 4.199813 8 C s
219 -4.146660 9 C s 197 -4.063111 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057940D+00
MO Center= -6.7D-01, -2.9D-01, -1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.945704 2 N s 111 7.408498 5 C s
252 -7.323070 10 C s 68 -4.678392 3 O s
110 4.138831 5 C pz 43 -3.847137 2 N s
41 3.599941 2 N py 281 -3.577058 11 N s
108 3.427319 5 C px 169 -3.303882 7 C s
Vector 245 Occ=0.000000D+00 E= 2.078489D+00
MO Center= -1.2D+00, -8.9D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.496333 2 N dxy 25 1.345561 1 O dxy
57 -1.133664 2 N dyz 125 0.946266 5 C dyz
121 0.846475 5 C dxx 28 -0.811449 1 O dyz
11 0.739040 1 O px 26 0.693508 1 O dxz
55 0.679647 2 N dxz 56 0.612749 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082189D+00
MO Center= 1.7D-01, -9.3D-02, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.114477 10 C dyy 409 -5.026756 17 H s
169 3.998201 7 C s 126 -3.838786 5 C dzz
248 3.421480 10 C s 111 -3.011439 5 C s
103 -2.964438 5 C s 123 -2.945381 5 C dxz
125 -2.952206 5 C dyz 42 2.577841 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115079D+00
MO Center= -5.3D-01, 4.5D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.168756 15 H s 223 6.374974 9 C s
132 -6.331940 6 C s 182 5.807963 7 C dyy
399 -5.629505 16 H s 281 5.491486 11 N s
152 -5.428171 6 C dxz 161 4.866767 7 C s
150 -4.788508 6 C dxx 151 4.689984 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148386D+00
MO Center= 1.1D+00, -7.8D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.532943 11 N dyz 325 -1.213242 12 O dxy
296 -1.195952 11 N dxy 237 1.166425 9 C dxx
295 1.132691 11 N dxx 339 -1.063663 13 O s
310 1.028539 12 O s 209 -1.015194 8 C dxy
241 1.015481 9 C dyz 267 0.871456 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.177214D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.277223 11 N dxy 326 1.216658 12 O dxz
297 1.117364 11 N dxz 300 -1.102647 11 N dzz
209 -0.973141 8 C dxy 241 0.909380 9 C dyz
325 0.908491 12 O dxy 295 0.854020 11 N dxx
238 -0.819287 9 C dxy 356 0.778996 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.198960D+00
MO Center= 5.6D-01, -4.7D-01, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.076124 11 N s 285 4.118654 11 N s
295 -3.684025 11 N dxx 89 -3.644369 4 H s
228 -3.285176 9 C px 277 -3.207741 11 N s
230 -3.188640 9 C pz 298 -3.201160 11 N dyy
252 3.181428 10 C s 300 -3.129470 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.201908D+00
MO Center= 3.0D-01, -1.5D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.935734 2 N s 252 -7.355204 10 C s
111 6.383322 5 C s 409 -5.203393 17 H s
223 5.162873 9 C s 110 4.691458 5 C pz
269 4.604753 10 C dyy 43 -4.140692 2 N s
125 -4.161113 5 C dyz 108 3.611447 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234070D+00
MO Center= -1.0D+00, 2.1D-02, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.665267 3 O s 89 -6.544865 4 H s
39 -6.384564 2 N s 285 -4.002563 11 N s
194 -3.306260 8 C s 70 -3.142082 3 O py
107 3.145638 5 C s 227 3.124642 9 C s
225 3.081520 9 C py 409 -2.949528 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343167D+00
MO Center= -9.2D-01, 2.7D-01, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.893953 3 O s 111 8.313891 5 C s
252 7.663006 10 C s 165 -7.000775 7 C s
389 6.878255 15 H s 399 -6.698033 16 H s
182 6.596470 7 C dyy 72 -5.558636 3 O s
152 -4.672353 6 C dxz 169 -4.540551 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407604D+00
MO Center= -7.5D-01, -5.4D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.311847 5 C s 136 -7.117134 6 C s
39 7.008750 2 N s 10 -6.914431 1 O s
227 -6.923399 9 C s 109 6.186810 5 C py
41 -5.804283 2 N py 165 5.298218 7 C s
154 -4.080890 6 C dyz 399 3.985424 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427552D+00
MO Center= -7.1D-02, -9.9D-01, -1.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.480307 5 C s 10 6.912632 1 O s
339 5.507605 13 O s 169 -4.358199 7 C s
227 -4.064134 9 C s 41 3.826530 2 N py
12 3.252348 1 O py 252 -3.216208 10 C s
43 3.180567 2 N s 284 -3.129476 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.432878D+00
MO Center= 1.2D+00, -6.3D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.515790 12 O s 111 6.153443 5 C s
282 -4.736471 11 N px 10 4.442725 1 O s
227 -3.643996 9 C s 311 -3.574291 12 O px
339 -3.087656 13 O s 169 -2.551166 7 C s
41 2.471288 2 N py 314 2.398982 12 O s
Vector 257 Occ=0.000000D+00 E= 2.498394D+00
MO Center= -3.1D-01, 3.0D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.474151 9 C s 212 3.627929 8 C dyz
136 -3.300504 6 C s 125 -3.004416 5 C dyz
248 -2.852565 10 C s 165 2.676303 7 C s
154 -2.662101 6 C dyz 368 -2.673033 14 O s
227 -2.401811 9 C s 209 2.284246 8 C dxy
Vector 258 Occ=0.000000D+00 E= 2.512051D+00
MO Center= 3.7D-01, 5.0D-01, 7.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.207307 14 O s 136 -5.242788 6 C s
107 4.926891 5 C s 169 -4.889352 7 C s
194 -4.390535 8 C s 389 -4.051144 15 H s
154 -4.012371 6 C dyz 165 3.679141 7 C s
399 3.554218 16 H s 111 3.342651 5 C s
Vector 259 Occ=0.000000D+00 E= 2.521264D+00
MO Center= 2.0D-01, -5.3D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.567861 11 N s 223 -6.819121 9 C s
111 -5.375835 5 C s 169 5.165404 7 C s
310 5.178546 12 O s 136 5.131632 6 C s
339 5.149281 13 O s 165 -4.397522 7 C s
230 -4.251233 9 C pz 368 4.185852 14 O s
Vector 260 Occ=0.000000D+00 E= 2.535504D+00
MO Center= 1.7D-01, 3.0D-01, 5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.054806 13 O s 310 -3.133071 12 O s
282 2.820289 11 N px 284 -2.271492 11 N pz
165 -2.071756 7 C s 169 2.076601 7 C s
342 -1.646585 13 O pz 111 -1.619982 5 C s
311 1.608912 12 O px 368 1.592640 14 O s
Vector 261 Occ=0.000000D+00 E= 2.540029D+00
MO Center= 1.6D-01, 9.6D-01, 6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.297626 7 C s 165 7.238135 7 C s
368 -6.753680 14 O s 197 5.221426 8 C pz
281 4.857357 11 N s 111 4.647009 5 C s
223 3.796234 9 C s 136 -3.744044 6 C s
182 -3.666694 7 C dyy 210 3.611540 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.577052D+00
MO Center= 4.7D-01, -2.7D-01, 4.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.819161 11 N s 368 -5.778834 14 O s
223 4.148801 9 C s 230 -3.900977 9 C pz
409 3.872844 17 H s 228 -3.636091 9 C px
190 3.537965 8 C s 339 3.301349 13 O s
269 -3.077295 10 C dyy 197 3.036186 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590004D+00
MO Center= 5.5D-01, -7.8D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.916517 5 C s 223 -8.001867 9 C s
252 7.440741 10 C s 285 -6.199695 11 N s
169 -5.089369 7 C s 269 -4.567331 10 C dyy
409 4.232113 17 H s 123 3.591787 5 C dxz
39 -3.561419 2 N s 248 -3.365057 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652454D+00
MO Center= -1.7D+00, 1.3D-01, -2.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.431403 3 O s 136 -7.177990 6 C s
43 7.111565 2 N s 39 6.408620 2 N s
165 6.036365 7 C s 227 6.055832 9 C s
223 5.649930 9 C s 399 5.083955 16 H s
182 -4.445886 7 C dyy 252 -3.710832 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700722D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.830237 7 C px 104 -0.707153 5 C px
164 -0.626242 7 C pz 158 -0.618031 7 C px
133 0.593563 6 C px 106 0.537242 5 C pz
100 0.493303 5 C px 160 0.464569 7 C pz
135 -0.456072 6 C pz 129 -0.449733 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730155D+00
MO Center= -6.4D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.886636 6 C px 314 0.820251 12 O s
310 0.752753 12 O s 249 -0.727239 10 C px
135 -0.669223 6 C pz 129 -0.625039 6 C px
339 -0.610528 13 O s 282 -0.577081 11 N px
104 0.564712 5 C px 251 0.553660 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774502D+00
MO Center= 7.6D-02, 3.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.935660 8 C px 343 0.714277 13 O s
193 -0.704888 8 C pz 104 -0.677240 5 C px
187 -0.627746 8 C px 220 0.613502 9 C px
112 0.607787 5 C px 249 -0.580895 10 C px
257 -0.510430 10 C px 106 0.503050 5 C pz
Vector 268 Occ=0.000000D+00 E= 2.826812D+00
MO Center= 3.7D-01, 4.3D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.674595 12 O s 343 -1.351737 13 O s
286 -1.311610 11 N px 288 1.073333 11 N pz
220 -0.887765 9 C px 39 -0.834144 2 N s
191 0.765991 8 C px 287 -0.679981 11 N py
222 0.668263 9 C pz 225 0.664318 9 C py
Vector 269 Occ=0.000000D+00 E= 2.840226D+00
MO Center= -8.1D-01, 9.6D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.508445 2 N s 227 -6.109127 9 C s
389 -4.733197 15 H s 111 4.197534 5 C s
110 3.755359 5 C pz 136 -3.269781 6 C s
223 -3.265703 9 C s 196 -2.882130 8 C py
194 2.798772 8 C s 200 -2.760943 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904512D+00
MO Center= -7.7D-02, 1.9D-01, 1.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.647638 10 C s 227 7.322553 9 C s
223 -5.488604 9 C s 254 5.386132 10 C py
14 -4.963031 1 O s 409 4.427734 17 H s
165 4.273278 7 C s 169 -4.113818 7 C s
200 4.129557 8 C py 45 -3.641329 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914054D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.761338 7 C s 252 6.866167 10 C s
39 -5.608692 2 N s 111 -4.371725 5 C s
110 -4.049073 5 C pz 399 3.857712 16 H s
254 3.372868 10 C py 227 -3.006946 9 C s
167 -2.949904 7 C py 72 -2.866192 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977346D+00
MO Center= -2.4D-01, 5.3D-01, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.004752 12 O s 339 1.001985 13 O s
282 0.922726 11 N px 343 0.770936 13 O s
284 -0.698350 11 N pz 314 -0.629363 12 O s
220 -0.609733 9 C px 133 0.599146 6 C px
162 -0.600159 7 C px 249 0.590608 10 C px
Vector 273 Occ=0.000000D+00 E= 2.984003D+00
MO Center= -3.7D-01, 8.3D-01, -4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.405507 12 O s 111 0.763334 5 C s
227 -0.691387 9 C s 285 -0.666788 11 N s
343 -0.628130 13 O s 288 0.559707 11 N pz
286 -0.523858 11 N px 282 -0.510409 11 N px
145 0.459833 6 C dxy 287 -0.456909 11 N py
Vector 274 Occ=0.000000D+00 E= 3.053098D+00
MO Center= -3.2D-01, 6.6D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.616113 2 N s 72 -4.641847 3 O s
68 4.600833 3 O s 111 -4.148395 5 C s
169 4.137665 7 C s 165 -3.725671 7 C s
136 2.604025 6 C s 310 -2.030178 12 O s
14 -2.013039 1 O s 339 -1.934049 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071991D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.143213 13 O s 314 -1.506926 12 O s
286 1.191008 11 N px 339 -1.186074 13 O s
111 0.957901 5 C s 310 0.835036 12 O s
288 -0.803674 11 N pz 220 0.703126 9 C px
224 -0.618389 9 C px 222 -0.589397 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105295D+00
MO Center= -5.5D-01, 3.7D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.129038 2 N s 72 -5.015457 3 O s
68 4.462933 3 O s 14 -4.197377 1 O s
111 -4.134941 5 C s 368 3.336931 14 O s
107 3.193097 5 C s 10 3.023344 1 O s
285 -3.033238 11 N s 227 2.550411 9 C s
Vector 277 Occ=0.000000D+00 E= 3.135214D+00
MO Center= -5.2D-01, -1.1D+00, -1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.075602 1 O s 227 -10.741828 9 C s
10 -10.336329 1 O s 45 7.111600 2 N py
72 -7.018922 3 O s 43 -6.780303 2 N s
68 5.600071 3 O s 169 5.479878 7 C s
200 -4.908413 8 C py 111 4.765358 5 C s
Vector 278 Occ=0.000000D+00 E= 3.142340D+00
MO Center= 2.5D-01, -7.0D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.182421 5 C s 227 -9.452657 9 C s
72 7.855590 3 O s 285 -6.850196 11 N s
339 -6.833138 13 O s 68 -6.770107 3 O s
343 6.460166 13 O s 14 -6.037136 1 O s
310 -5.072682 12 O s 169 -4.978939 7 C s
Vector 279 Occ=0.000000D+00 E= 3.145883D+00
MO Center= 2.0D+00, -9.6D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.330630 12 O s 343 -10.682190 13 O s
310 -9.584912 12 O s 339 7.654452 13 O s
286 -6.290955 11 N px 288 4.395574 11 N pz
287 -2.860991 11 N py 324 2.417235 12 O dxx
327 2.388044 12 O dyy 329 2.378235 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176289D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.026149 14 O s 252 13.899708 10 C s
165 -13.399523 7 C s 223 -12.701570 9 C s
136 9.580893 6 C s 197 -7.143168 8 C pz
107 -6.863745 5 C s 194 6.790545 8 C s
254 5.478410 10 C py 111 5.242037 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199767D+00
MO Center= -3.2D-01, 7.3D-01, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.275773 9 C s 43 5.484489 2 N s
136 -4.635460 6 C s 72 -3.846271 3 O s
111 -3.347794 5 C s 169 2.921098 7 C s
254 -2.466706 10 C py 110 2.282838 5 C pz
165 -2.191624 7 C s 39 2.149062 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207213D+00
MO Center= -1.5D-01, 2.0D-01, -8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.664783 13 O s 310 1.543670 12 O s
343 0.882721 13 O s 261 0.768333 10 C dxy
314 -0.758194 12 O s 252 -0.706944 10 C s
282 -0.700556 11 N px 267 -0.607210 10 C dxy
226 -0.537496 9 C pz 264 -0.469243 10 C dyz
Vector 283 Occ=0.000000D+00 E= 3.225090D+00
MO Center= -3.5D-01, 2.4D-01, -3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.208369 1 O s 169 -5.018605 7 C s
111 4.509928 5 C s 10 -3.537413 1 O s
43 -3.467366 2 N s 45 3.189484 2 N py
223 -2.873845 9 C s 368 2.852338 14 O s
227 2.611178 9 C s 230 2.576005 9 C pz
Vector 284 Occ=0.000000D+00 E= 3.230912D+00
MO Center= -8.2D-02, 4.3D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.163636 5 C s 43 5.970066 2 N s
285 5.571509 11 N s 252 -5.006588 10 C s
368 4.595573 14 O s 169 4.450387 7 C s
223 -4.468678 9 C s 14 -4.168206 1 O s
39 3.326703 2 N s 10 3.144751 1 O s
Vector 285 Occ=0.000000D+00 E= 3.233630D+00
MO Center= -1.6D-01, 4.7D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.126316 5 C s 43 -4.780448 2 N s
169 -3.908101 7 C s 285 -3.737352 11 N s
223 3.249465 9 C s 368 -3.143152 14 O s
310 -3.078599 12 O s 14 2.998626 1 O s
252 2.892203 10 C s 10 -2.425893 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252191D+00
MO Center= -5.7D-01, 5.4D-01, -4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.396499 5 C s 227 -8.125012 9 C s
169 -7.272041 7 C s 43 -5.748352 2 N s
72 4.916335 3 O s 194 4.903352 8 C s
142 4.771138 6 C py 68 -4.721501 3 O s
39 3.821270 2 N s 172 3.375887 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277404D+00
MO Center= -3.5D-01, 9.3D-01, 4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.251517 14 O s 136 2.779052 6 C s
223 -2.607216 9 C s 165 -2.483982 7 C s
39 2.136391 2 N s 197 -2.012007 8 C pz
43 -1.928306 2 N s 252 1.919849 10 C s
167 1.827967 7 C py 72 1.440292 3 O s
Vector 288 Occ=0.000000D+00 E= 3.278146D+00
MO Center= -3.9D-01, 8.7D-01, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.905787 14 O s 136 3.551207 6 C s
223 -3.271840 9 C s 165 -3.236607 7 C s
39 2.846046 2 N s 252 2.645762 10 C s
43 -2.574546 2 N s 197 -2.455062 8 C pz
167 2.334852 7 C py 171 2.010917 7 C py
Vector 289 Occ=0.000000D+00 E= 3.338911D+00
MO Center= -1.2D-01, 5.5D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.714480 6 C s 227 8.642510 9 C s
169 -7.807043 7 C s 252 -6.912760 10 C s
109 -4.932180 5 C py 200 4.407604 8 C py
229 4.170149 9 C py 167 4.124810 7 C py
138 -4.075019 6 C py 254 -3.824832 10 C py
Vector 290 Occ=0.000000D+00 E= 3.357975D+00
MO Center= -1.2D-01, 5.9D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.677857 5 C s 194 -6.051691 8 C s
136 -5.726021 6 C s 252 -5.451159 10 C s
223 4.409777 9 C s 165 4.118650 7 C s
254 -3.574386 10 C py 197 2.898027 8 C pz
167 -2.776025 7 C py 285 2.629689 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358318D+00
MO Center= -9.8D-02, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 10.410952 5 C s 194 -7.191749 8 C s
136 -7.151751 6 C s 252 -6.275544 10 C s
165 5.036262 7 C s 223 5.057968 9 C s
254 -3.780922 10 C py 167 -3.395172 7 C py
285 3.261523 11 N s 197 2.940346 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.390740D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.588488 5 C s 227 -6.315222 9 C s
111 5.414029 5 C s 252 -5.137369 10 C s
165 4.948427 7 C s 109 -4.106223 5 C py
43 -3.922102 2 N s 108 3.259127 5 C px
255 3.223070 10 C pz 142 3.179867 6 C py
Vector 293 Occ=0.000000D+00 E= 3.406946D+00
MO Center= -9.0D-02, 7.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.957040 8 C s 136 5.146290 6 C s
227 4.265136 9 C s 109 -3.735480 5 C py
107 -3.530461 5 C s 165 -3.103974 7 C s
138 -3.052208 6 C py 111 -2.850507 5 C s
230 2.655921 9 C pz 399 -2.448823 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411830D+00
MO Center= -1.1D-01, 9.1D-01, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.664931 13 O s 310 1.557941 12 O s
194 1.091137 8 C s 282 -0.742557 11 N px
136 0.720236 6 C s 213 -0.721112 8 C dzz
122 -0.716091 5 C dxy 284 0.686986 11 N pz
206 -0.674831 8 C dyz 209 -0.645685 8 C dxy
Vector 295 Occ=0.000000D+00 E= 3.418629D+00
MO Center= -1.6D-01, 4.3D-01, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.201433 12 O s 339 -2.091569 13 O s
282 -1.056551 11 N px 314 -1.056259 12 O s
343 0.972387 13 O s 209 -0.856227 8 C dxy
284 0.822880 11 N pz 238 -0.797768 9 C dxy
194 0.761720 8 C s 125 0.741115 5 C dyz
Vector 296 Occ=0.000000D+00 E= 3.429377D+00
MO Center= -4.5D-01, 9.3D-01, -8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.255736 7 C s 194 -4.648061 8 C s
252 -4.553599 10 C s 223 4.528576 9 C s
136 -4.424748 6 C s 167 -3.799787 7 C py
139 -3.350351 6 C pz 197 3.286296 8 C pz
39 2.951913 2 N s 110 2.534224 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485100D+00
MO Center= -7.9D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.179236 6 C s 165 -7.998652 7 C s
107 -7.787938 5 C s 223 -7.392436 9 C s
252 7.056110 10 C s 111 -5.625991 5 C s
109 -5.261109 5 C py 254 4.510496 10 C py
43 -4.416344 2 N s 110 -3.971155 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.487941D+00
MO Center= -2.0D-01, 5.3D-01, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.865558 6 C s 310 -1.473692 12 O s
339 1.390238 13 O s 223 -1.128158 9 C s
165 -1.014335 7 C s 241 0.978819 9 C dyz
107 -0.954341 5 C s 109 -0.855146 5 C py
169 0.843593 7 C s 266 -0.801136 10 C dxx
Vector 299 Occ=0.000000D+00 E= 3.499170D+00
MO Center= -4.0D-01, 6.7D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.186582 12 O s 339 -2.101320 13 O s
282 -1.458983 11 N px 284 1.023806 11 N pz
314 -1.014691 12 O s 154 -1.003878 6 C dyz
343 0.886490 13 O s 122 0.846455 5 C dxy
123 0.704604 5 C dxz 151 0.695734 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.513133D+00
MO Center= -4.6D-01, 5.8D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.897440 7 C s 227 -7.718308 9 C s
200 -4.400128 8 C py 229 -4.251731 9 C py
136 4.041684 6 C s 41 3.386345 2 N py
224 3.343046 9 C px 125 3.227723 5 C dyz
226 3.202574 9 C pz 154 3.117117 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553193D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.118108 9 C s 194 7.811044 8 C s
165 -5.923187 7 C s 43 -4.178467 2 N s
252 4.081052 10 C s 197 -3.123857 8 C pz
255 2.882975 10 C pz 227 -2.682219 9 C s
389 2.670080 15 H s 107 2.581280 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569423D+00
MO Center= -1.6D-02, 2.4D-02, -6.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.259429 12 O s 343 -1.180323 13 O s
241 1.011112 9 C dyz 237 0.994871 9 C dxx
267 0.937493 10 C dxy 213 0.748610 8 C dzz
242 -0.713839 9 C dzz 231 -0.685859 9 C dxx
209 -0.670141 8 C dxy 270 -0.672270 10 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579604D+00
MO Center= -1.7D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.929771 10 C s 223 -8.645319 9 C s
107 -8.296084 5 C s 194 5.373936 8 C s
136 5.323063 6 C s 165 -4.740397 7 C s
196 -4.296806 8 C py 254 4.070241 10 C py
169 4.041787 7 C s 399 -3.620814 16 H s
Vector 304 Occ=0.000000D+00 E= 3.607811D+00
MO Center= -2.4D+00, -2.8D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.899360 4 H px 94 -0.682175 4 H pz
95 -0.520432 4 H px 228 0.424311 9 C px
97 0.395748 4 H pz 93 0.381320 4 H py
199 -0.298470 8 C px 286 -0.299310 11 N px
230 -0.291041 9 C pz 267 -0.272106 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614455D+00
MO Center= -2.3D-01, 5.4D-01, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -0.999438 8 C s 266 0.973936 10 C dxx
238 0.947246 9 C dxy 125 0.913433 5 C dyz
184 0.868928 7 C dzz 242 -0.845037 9 C dzz
209 0.796044 8 C dxy 151 -0.791584 6 C dxy
225 0.788437 9 C py 212 -0.778623 8 C dyz
Vector 306 Occ=0.000000D+00 E= 3.623050D+00
MO Center= 1.9D-01, 2.2D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.576406 8 C s 225 -6.420729 9 C py
165 -4.809293 7 C s 223 -4.614667 9 C s
196 -3.817690 8 C py 136 3.539681 6 C s
197 -3.121914 8 C pz 254 2.948031 10 C py
409 2.926514 17 H s 248 -2.753161 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668433D+00
MO Center= -2.0D-01, 3.9D-01, -5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.934118 11 N s 111 -4.326573 5 C s
223 -3.230503 9 C s 252 2.998707 10 C s
110 -2.826781 5 C pz 107 -2.594167 5 C s
138 -2.512574 6 C py 270 -2.366478 10 C dyz
219 2.337074 9 C s 225 2.161215 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710527D+00
MO Center= -1.1D+00, -3.1D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.148479 2 N px 112 -1.060665 5 C px
38 -0.874061 2 N pz 114 0.848463 5 C pz
32 -0.839515 2 N px 339 0.823491 13 O s
267 -0.818897 10 C dxy 343 -0.811889 13 O s
44 0.772279 2 N px 286 -0.736123 11 N px
Vector 309 Occ=0.000000D+00 E= 3.743730D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.449787 10 C s 125 -2.895791 5 C dyz
138 -2.752518 6 C py 41 -2.458828 2 N py
165 -2.337059 7 C s 107 -2.306758 5 C s
180 2.222752 7 C dxy 197 -2.184454 8 C pz
270 2.076132 10 C dyz 110 -1.993200 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804666D+00
MO Center= -2.9D-01, 6.6D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.078415 8 C s 223 17.493123 9 C s
107 17.394867 5 C s 136 -14.804896 6 C s
165 14.399975 7 C s 252 -14.100291 10 C s
167 -6.654469 7 C py 154 6.259112 6 C dyz
254 -6.158272 10 C py 197 6.023460 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833659D+00
MO Center= -1.3D+00, 2.1D-01, -1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.444781 7 C s 252 -7.187444 10 C s
136 -5.586283 6 C s 43 5.173758 2 N s
223 4.761761 9 C s 39 3.766372 2 N s
72 -2.986950 3 O s 226 -2.865607 9 C pz
14 -2.797478 1 O s 169 2.692017 7 C s
Vector 312 Occ=0.000000D+00 E= 3.843065D+00
MO Center= -1.3D+00, 2.2D+00, -5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.680525 15 H px 395 -0.578778 15 H px
402 0.551628 16 H px 394 -0.503359 15 H pz
397 0.444404 15 H pz 405 -0.443123 16 H px
404 -0.418069 16 H pz 150 -0.400674 6 C dxx
339 0.399714 13 O s 310 -0.393519 12 O s
Vector 313 Occ=0.000000D+00 E= 3.865929D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.857133 17 H px 415 -0.793099 17 H px
314 -0.695794 12 O s 267 -0.685494 10 C dxy
414 -0.645414 17 H pz 339 0.610157 13 O s
417 0.592482 17 H pz 261 0.577905 10 C dxy
286 0.570309 11 N px 282 0.558763 11 N px
Vector 314 Occ=0.000000D+00 E= 3.897207D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.705296 12 O s 343 -0.683368 13 O s
402 -0.667942 16 H px 405 0.614967 16 H px
392 0.557873 15 H px 395 -0.522730 15 H px
404 0.513530 16 H pz 180 -0.484297 7 C dxy
407 -0.481188 16 H pz 286 -0.463802 11 N px
Vector 315 Occ=0.000000D+00 E= 3.899960D+00
MO Center= -4.7D-01, 4.9D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.828383 7 C s 252 -6.505522 10 C s
194 -5.842444 8 C s 223 5.759056 9 C s
136 -5.399593 6 C s 107 5.258854 5 C s
254 -2.810277 10 C py 285 2.342521 11 N s
226 -2.222610 9 C pz 210 -2.050689 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922061D+00
MO Center= -2.8D-01, 3.0D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.001142 10 C s 223 -3.911469 9 C s
169 3.876624 7 C s 269 -3.532794 10 C dyy
136 -3.498732 6 C s 409 3.317132 17 H s
109 3.004022 5 C py 248 -2.957166 10 C s
41 -2.856092 2 N py 108 -2.791741 5 C px
Vector 317 Occ=0.000000D+00 E= 3.954106D+00
MO Center= -5.9D-01, 6.9D-01, -4.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.961612 6 C s 223 -4.480240 9 C s
389 4.256790 15 H s 132 -3.236256 6 C s
43 -3.104107 2 N s 154 2.754817 6 C dyz
151 2.737055 6 C dxy 125 2.410540 5 C dyz
150 -2.225459 6 C dxx 165 -2.120593 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982003D+00
MO Center= -7.3D-01, -2.5D-02, -9.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.133367 7 C s 111 3.897476 5 C s
136 -3.871795 6 C s 43 -3.385926 2 N s
165 3.301155 7 C s 399 2.479458 16 H s
182 -2.150354 7 C dyy 161 -2.035959 7 C s
107 1.954690 5 C s 125 1.805120 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019397D+00
MO Center= -4.3D-01, 1.4D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.388891 10 C s 107 8.982736 5 C s
136 -7.802692 6 C s 165 6.121259 7 C s
223 5.310280 9 C s 227 4.154376 9 C s
226 -4.044668 9 C pz 111 -3.469787 5 C s
248 3.322607 10 C s 103 -3.260192 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028429D+00
MO Center= -4.9D-01, 7.0D-01, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.389066 7 C s 136 -9.180948 6 C s
194 -6.614518 8 C s 107 5.947763 5 C s
182 -5.045546 7 C dyy 399 4.944776 16 H s
223 4.869991 9 C s 161 -4.398972 7 C s
389 -4.110452 15 H s 132 3.826437 6 C s
Vector 321 Occ=0.000000D+00 E= 4.067879D+00
MO Center= -9.3D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.874158 5 C s 252 -2.722084 10 C s
111 -2.232398 5 C s 255 2.093171 10 C pz
136 -2.045382 6 C s 126 -1.786600 5 C dzz
253 1.739878 10 C px 90 1.598090 4 H s
10 1.561476 1 O s 114 -1.552395 5 C pz
Vector 322 Occ=0.000000D+00 E= 4.091296D+00
MO Center= -4.8D-02, 4.6D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.607049 10 C s 269 -4.016190 10 C dyy
248 -3.677317 10 C s 409 3.474603 17 H s
111 2.671322 5 C s 161 2.541376 7 C s
136 -2.314390 6 C s 169 -2.319549 7 C s
132 -2.297886 6 C s 239 2.186828 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117401D+00
MO Center= -5.7D-01, 3.0D-01, -6.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.569453 7 C s 39 4.524422 2 N s
136 -4.534986 6 C s 194 -4.405987 8 C s
248 3.825853 10 C s 132 3.550380 6 C s
409 -3.471203 17 H s 190 3.426270 8 C s
103 -3.154234 5 C s 161 -3.135290 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166246D+00
MO Center= 6.7D-02, 2.9D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.572504 9 C s 252 -5.044819 10 C s
227 -4.318450 9 C s 165 -4.235473 7 C s
154 -3.780591 6 C dyz 389 -3.499408 15 H s
169 3.376194 7 C s 399 3.302011 16 H s
136 3.179429 6 C s 151 -3.093664 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193768D+00
MO Center= 4.5D-01, 9.4D-02, 6.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -3.598647 7 C s 107 3.354347 5 C s
168 3.338416 7 C pz 139 3.196891 6 C pz
196 -2.802889 8 C py 138 2.683406 6 C py
109 2.506710 5 C py 166 2.162148 7 C px
108 -2.034516 5 C px 39 -1.857836 2 N s
Vector 326 Occ=0.000000D+00 E= 4.195031D+00
MO Center= 9.0D-02, 3.9D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.636063 7 C s 168 -3.987088 7 C pz
139 -3.712349 6 C pz 107 -3.324144 5 C s
196 3.188158 8 C py 138 -2.869749 6 C py
109 -2.733864 5 C py 108 2.455826 5 C px
136 -2.343913 6 C s 166 -2.303156 7 C px
Vector 327 Occ=0.000000D+00 E= 4.230880D+00
MO Center= -1.0D+00, 1.2D+00, -6.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.003201 5 C s 169 -5.782637 7 C s
136 5.109249 6 C s 107 -4.224568 5 C s
125 -3.781838 5 C dyz 122 -3.334144 5 C dxy
109 -3.045546 5 C py 154 -2.659323 6 C dyz
399 -2.517837 16 H s 138 -2.202941 6 C py
Vector 328 Occ=0.000000D+00 E= 4.349769D+00
MO Center= -3.9D-01, -3.5D-01, -7.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.973548 10 C pz 109 5.796704 5 C py
225 -5.037723 9 C py 138 4.920446 6 C py
253 -4.909128 10 C px 226 -4.833986 9 C pz
169 4.505658 7 C s 139 4.355677 6 C pz
168 4.335937 7 C pz 196 -4.132477 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365817D+00
MO Center= -6.5D-02, 6.3D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.479940 9 C dyz 223 -6.759014 9 C s
194 6.421840 8 C s 209 5.067728 8 C dxy
132 -5.038329 6 C s 268 -4.945504 10 C dxz
252 4.731999 10 C s 136 4.565328 6 C s
181 4.552235 7 C dxz 122 -4.528934 5 C dxy
Vector 330 Occ=0.000000D+00 E= 4.468738D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.856610 10 C s 409 -4.099267 17 H s
389 3.700638 15 H s 165 -3.070950 7 C s
269 2.854673 10 C dyy 107 -2.813353 5 C s
194 2.694932 8 C s 111 -2.522626 5 C s
227 2.490941 9 C s 241 2.456375 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592151D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.468977 16 H s 389 4.263519 15 H s
182 3.607292 7 C dyy 151 2.959940 6 C dxy
107 -2.938590 5 C s 152 -2.914858 6 C dxz
165 2.809158 7 C s 111 -2.591330 5 C s
252 -2.595367 10 C s 154 2.487216 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692480D+00
MO Center= 4.5D-01, -4.5D-02, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.613825 5 C s 409 -3.411736 17 H s
269 3.115874 10 C dyy 227 -2.811518 9 C s
239 -2.097356 9 C dxz 285 2.078430 11 N s
103 -2.037259 5 C s 241 1.778469 9 C dyz
126 -1.691934 5 C dzz 252 1.631917 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704574D+00
MO Center= 9.6D-01, -3.9D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.252431 5 C s 227 -1.947544 9 C s
409 -1.776613 17 H s 169 -1.714461 7 C s
269 1.696824 10 C dyy 296 -1.343526 11 N dxy
103 -1.312155 5 C s 252 1.245882 10 C s
223 -1.225375 9 C s 238 1.195939 9 C dxy
Vector 334 Occ=0.000000D+00 E= 4.720300D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.917185 2 N dyz 47 0.907748 2 N dxx
57 -0.809314 2 N dyz 53 -0.757591 2 N dxx
52 -0.586222 2 N dzz 122 -0.565998 5 C dxy
125 0.476510 5 C dyz 58 0.460189 2 N dzz
69 -0.453777 3 O px 48 -0.393421 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.726649D+00
MO Center= 1.0D+00, -6.6D-01, 9.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.209734 11 N s 223 4.398102 9 C s
252 -3.479700 10 C s 194 -3.032880 8 C s
241 2.981843 9 C dyz 111 -2.824909 5 C s
39 -2.604283 2 N s 224 -2.585524 9 C px
107 2.540459 5 C s 225 2.211447 9 C py
Vector 336 Occ=0.000000D+00 E= 4.748437D+00
MO Center= -9.7D-01, -3.0D-01, -1.5D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.918629 2 N s 103 3.309416 5 C s
248 -3.073578 10 C s 123 3.028557 5 C dxz
39 -2.874917 2 N s 132 -2.837048 6 C s
194 2.824954 8 C s 409 2.831880 17 H s
126 2.799308 5 C dzz 252 2.804320 10 C s
Vector 337 Occ=0.000000D+00 E= 4.752719D+00
MO Center= -1.4D+00, -4.7D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.147451 2 N dxy 48 1.129458 2 N dxy
55 -0.906877 2 N dxz 126 0.901787 5 C dzz
49 0.796331 2 N dxz 56 -0.657249 2 N dyy
52 -0.617141 2 N dzz 43 0.585785 2 N s
50 0.534438 2 N dyy 103 0.499180 5 C s
Vector 338 Occ=0.000000D+00 E= 4.810107D+00
MO Center= -2.0D+00, -9.1D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.018405 3 O px 61 -0.822819 3 O px
67 -0.767155 3 O pz 63 0.619833 3 O pz
69 -0.617582 3 O px 71 0.473824 3 O pz
66 0.431489 3 O py 52 0.417016 2 N dzz
58 -0.388427 2 N dzz 122 0.376628 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.818406D+00
MO Center= 2.3D-01, 9.6D-01, 8.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.883567 9 C s 223 3.746694 9 C s
111 3.096790 5 C s 252 -3.082024 10 C s
200 -2.679539 8 C py 165 2.387524 7 C s
241 -2.057615 9 C dyz 239 2.033489 9 C dxz
238 -1.797210 9 C dxy 172 1.759588 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848344D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.310684 12 O s 343 -1.270146 13 O s
295 1.020027 11 N dxx 299 0.982714 11 N dyz
286 -0.965567 11 N px 288 0.738863 11 N pz
340 0.735203 13 O px 289 -0.653522 11 N dxx
293 -0.646213 11 N dyz 228 0.625983 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852413D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.297800 10 C s 226 2.260845 9 C pz
169 -1.863268 7 C s 223 -1.805537 9 C s
194 -1.732498 8 C s 225 1.659801 9 C py
107 -1.634702 5 C s 227 1.611578 9 C s
110 -1.432501 5 C pz 254 1.392681 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857563D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082755 1 O px 3 -0.876128 1 O px
9 -0.819716 1 O pz 11 -0.772556 1 O px
5 0.663295 1 O pz 13 0.583190 1 O pz
44 -0.559760 2 N px 15 0.470692 1 O px
8 0.457513 1 O py 46 0.399640 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.882953D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.263681 9 C s 308 0.816249 12 O py
337 -0.802313 13 O py 304 -0.663472 12 O py
338 -0.662675 13 O pz 333 0.657390 13 O py
200 0.636573 8 C py 230 0.632359 9 C pz
309 0.631587 12 O pz 169 -0.626303 7 C s
Vector 344 Occ=0.000000D+00 E= 4.934381D+00
MO Center= -4.5D-01, -8.2D-01, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.620571 5 C s 227 -4.874174 9 C s
142 2.498658 6 C py 269 -1.926438 10 C dyy
172 1.872831 7 C pz 200 -1.705737 8 C py
409 1.591013 17 H s 170 1.556412 7 C px
241 -1.368721 9 C dyz 229 -1.352804 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951537D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.290052 8 C s 252 -1.813637 10 C s
259 -1.755527 10 C pz 230 1.708313 9 C pz
225 -1.636856 9 C py 226 -1.481120 9 C pz
258 -1.299427 10 C py 409 -1.262294 17 H s
45 1.155836 2 N py 269 1.062496 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958720D+00
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.255644 9 C px 343 1.202602 13 O s
199 1.188959 8 C px 365 -1.190043 14 O px
314 -1.007653 12 O s 286 0.954621 11 N px
361 0.941112 14 O px 367 0.885376 14 O pz
369 0.855013 14 O px 201 -0.745242 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975124D+00
MO Center= -2.7D-01, -8.5D-01, -8.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.826915 5 C s 136 2.793776 6 C s
45 -2.011426 2 N py 169 -1.948201 7 C s
194 1.928015 8 C s 14 -1.903475 1 O s
68 -1.694035 3 O s 165 -1.618683 7 C s
72 1.546555 3 O s 252 -1.521662 10 C s
Vector 348 Occ=0.000000D+00 E= 5.006934D+00
MO Center= 2.1D-02, 2.6D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.373790 7 C s 270 -2.700212 10 C dyz
125 2.539944 5 C dyz 227 -2.491843 9 C s
200 -2.113759 8 C py 151 1.997636 6 C dxy
105 1.973118 5 C py 222 -1.980141 9 C pz
251 -1.768310 10 C pz 154 1.711687 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050391D+00
MO Center= 1.0D+00, -3.6D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.732577 11 N s 281 -6.058634 11 N s
111 -3.794408 5 C s 169 2.900295 7 C s
252 2.743168 10 C s 343 -2.729566 13 O s
314 -2.703717 12 O s 224 2.458436 9 C px
225 -2.338740 9 C py 230 -2.215060 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063834D+00
MO Center= -2.4D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.373840 11 N s 281 -3.476978 11 N s
252 3.388902 10 C s 223 -3.038714 9 C s
111 -2.771985 5 C s 152 2.515804 6 C dxz
165 -2.182308 7 C s 226 2.171863 9 C pz
107 -2.143671 5 C s 224 2.153974 9 C px
Vector 351 Occ=0.000000D+00 E= 5.107347D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.527744 11 N dyz 295 1.520108 11 N dxx
339 1.318737 13 O s 310 -1.299749 12 O s
282 1.062617 11 N px 336 1.018867 13 O px
300 -0.917328 11 N dzz 309 -0.779556 12 O pz
284 -0.765321 11 N pz 293 -0.725681 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.193970D+00
MO Center= -1.4D+00, -3.4D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.137348 2 N s 111 -4.367497 5 C s
169 3.119371 7 C s 110 2.615130 5 C pz
285 2.563467 11 N s 125 -2.470013 5 C dyz
72 2.415515 3 O s 55 2.065979 2 N dxz
154 -2.020736 6 C dyz 43 -1.976457 2 N s
Vector 353 Occ=0.000000D+00 E= 5.254738D+00
MO Center= -1.4D+00, -5.9D-01, -2.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.529227 2 N s 111 -2.596929 5 C s
122 2.307767 5 C dxy 54 -1.885080 2 N dxy
58 -1.750973 2 N dzz 169 1.758871 7 C s
10 -1.689116 1 O s 35 -1.586044 2 N s
68 -1.563209 3 O s 107 -1.535412 5 C s
Vector 354 Occ=0.000000D+00 E= 5.324822D+00
MO Center= 5.7D-01, 1.3D+00, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.178855 9 C s 169 -4.997638 7 C s
200 4.123332 8 C py 196 -3.747548 8 C py
225 -3.690500 9 C py 168 2.743735 7 C pz
212 2.544960 8 C dyz 138 2.455089 6 C py
166 2.460881 7 C px 172 -2.311547 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.376950D+00
MO Center= -9.0D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.960136 2 N s 125 3.428938 5 C dyz
109 2.822378 5 C py 154 2.638226 6 C dyz
110 2.563020 5 C pz 136 -2.496150 6 C s
72 -2.445857 3 O s 252 -2.442669 10 C s
225 -2.364668 9 C py 122 2.306566 5 C dxy
Vector 356 Occ=0.000000D+00 E= 5.452382D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.649451 11 N s 39 3.522457 2 N s
241 2.830647 9 C dyz 297 -2.770321 11 N dxz
219 2.475587 9 C s 296 2.006794 11 N dxy
285 1.922328 11 N s 230 1.809556 9 C pz
240 1.801441 9 C dyy 110 1.772569 5 C pz
Vector 357 Occ=0.000000D+00 E= 5.688977D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.965617 2 N dyz 124 2.607002 5 C dyy
136 2.559308 6 C s 169 2.489442 7 C s
132 -2.476296 6 C s 123 -2.309650 5 C dxz
125 1.802573 5 C dyz 55 -1.766520 2 N dxz
269 1.671315 10 C dyy 66 -1.526760 3 O py
Vector 358 Occ=0.000000D+00 E= 5.905859D+00
MO Center= -2.0D+00, -7.7D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.311668 5 C dxy 39 2.270275 2 N s
110 2.038215 5 C pz 109 1.886382 5 C py
54 1.849136 2 N dxy 136 -1.857682 6 C s
42 1.832139 2 N pz 125 -1.828909 5 C dyz
67 1.532787 3 O pz 111 1.511215 5 C s
Vector 359 Occ=0.000000D+00 E= 6.063591D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.608590 11 N s 252 -2.474502 10 C s
223 2.462031 9 C s 277 2.056699 11 N s
107 1.896086 5 C s 194 -1.611153 8 C s
295 1.554542 11 N dxx 307 1.471749 12 O px
165 1.440335 7 C s 300 1.235296 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.219775D+00
MO Center= 4.3D-01, 1.1D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.221586 5 C s 165 2.833903 7 C s
223 2.643191 9 C s 212 -2.530344 8 C dyz
252 -2.535041 10 C s 169 -2.418719 7 C s
210 -2.309159 8 C dxz 399 -2.256249 16 H s
182 2.238400 7 C dyy 213 -2.070581 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244141D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.927063 11 N px 307 1.417243 12 O px
280 -1.386033 11 N pz 343 1.278011 13 O s
314 -1.250837 12 O s 324 -1.196026 12 O dxx
282 1.118541 11 N px 338 -1.071764 13 O pz
357 -1.074906 13 O dyz 279 0.892911 11 N py
Vector 362 Occ=0.000000D+00 E= 6.262454D+00
MO Center= -9.0D-01, -7.2D-01, -1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.742552 6 C s 223 -2.234662 9 C s
165 -2.099050 7 C s 122 -1.991148 5 C dxy
37 1.934451 2 N py 252 1.919881 10 C s
8 1.885601 1 O py 154 -1.780809 6 C dyz
111 1.624838 5 C s 56 -1.583717 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551565D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893240 1 O dxx 23 -0.757336 1 O dzz
22 0.668493 1 O dyz 24 -0.440892 1 O dxx
80 0.372518 3 O dyz 29 0.369096 1 O dzz
77 -0.363367 3 O dxy 28 -0.333171 1 O dyz
20 0.327846 1 O dxz 76 0.234717 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576056D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038398 13 O dxy 349 0.853349 13 O dxz
321 0.663506 12 O dyy 323 -0.665681 12 O dzz
354 -0.495786 13 O dxy 355 -0.412838 13 O dxz
111 0.346528 5 C s 322 -0.342918 12 O dyz
327 -0.320609 12 O dyy 329 0.319287 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639921D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.161664 12 O dyz 282 0.881889 11 N px
310 -0.707693 12 O s 339 0.707712 13 O s
284 -0.626458 11 N pz 348 -0.596636 13 O dxy
328 -0.590855 12 O dyz 351 -0.560485 13 O dyz
347 0.548644 13 O dxx 354 0.455331 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.643905D+00
MO Center= -2.0D+00, -1.3D-02, -2.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.040504 3 O dxy 81 -0.747969 3 O dzz
78 0.700315 3 O dxz 83 -0.611711 3 O dxy
19 0.465822 1 O dxy 87 0.437362 3 O dzz
84 -0.410727 3 O dxz 79 0.374997 3 O dyy
76 0.372914 3 O dxx 20 0.287378 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.654025D+00
MO Center= -4.6D-01, -1.5D+00, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.965825 9 C s 227 1.657630 9 C s
194 -1.634235 8 C s 20 1.573811 1 O dxz
165 1.371348 7 C s 169 -1.349152 7 C s
252 -1.309177 10 C s 225 1.141780 9 C py
43 -1.076807 2 N s 196 0.964310 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675226D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.836589 3 O dyz 76 0.802571 3 O dxx
86 -0.521235 3 O dyz 82 -0.504266 3 O dxx
81 -0.486707 3 O dzz 77 -0.402961 3 O dxy
380 0.403523 14 O dyz 377 -0.360015 14 O dxy
19 -0.335587 1 O dxy 343 0.329933 13 O s
Vector 369 Occ=0.000000D+00 E= 6.686407D+00
MO Center= 5.1D-01, 1.3D+00, 1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.934375 14 O dyz 377 -0.848037 14 O dxy
376 0.648738 14 O dxx 343 0.552604 13 O s
386 -0.500194 14 O dyz 379 -0.468958 14 O dyy
383 0.453687 14 O dxy 286 0.439836 11 N px
310 -0.390262 12 O s 80 -0.380350 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695452D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.762116 10 C s 226 2.949414 9 C pz
225 2.197557 9 C py 194 -1.880219 8 C s
255 1.887402 10 C pz 285 -1.884535 11 N s
196 1.827304 8 C py 169 -1.495006 7 C s
136 -1.335369 6 C s 227 1.320623 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705637D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.180158 11 N s 223 -2.654134 9 C s
225 1.988616 9 C py 281 1.642447 11 N s
224 -1.248773 9 C px 322 1.163670 12 O dyz
252 1.093767 10 C s 368 -1.092791 14 O s
229 1.079150 9 C py 39 -1.056375 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775899D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.081661 12 O dxy 320 0.872088 12 O dxz
325 -0.780499 12 O dxy 352 -0.688722 13 O dzz
350 0.648580 13 O dyy 326 -0.623633 12 O dxz
296 -0.505875 11 N dxy 358 0.495411 13 O dzz
356 -0.462079 13 O dyy 351 -0.346080 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788765D+00
MO Center= 1.0D+00, 1.2D+00, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.755537 10 C s 226 2.103313 9 C pz
223 -1.875362 9 C s 209 -1.682454 8 C dxy
241 -1.560313 9 C dyz 255 1.509056 10 C pz
169 -1.463106 7 C s 225 1.403298 9 C py
212 -1.258858 8 C dyz 165 -1.234625 7 C s
Vector 374 Occ=0.000000D+00 E= 6.790356D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.166257 1 O dxy 25 -0.834632 1 O dxy
22 -0.827684 1 O dyz 28 0.595662 1 O dyz
20 0.591688 1 O dxz 21 0.546219 1 O dyy
77 -0.525258 3 O dxy 252 -0.487280 10 C s
26 -0.422817 1 O dxz 27 -0.376541 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.842521D+00
MO Center= 1.9D+00, -9.6D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.917900 12 O dxy 320 0.861324 12 O dxz
107 -0.821834 5 C s 325 -0.635469 12 O dxy
326 -0.599976 12 O dxz 352 0.577495 13 O dzz
348 -0.563479 13 O dxy 350 -0.553801 13 O dyy
268 -0.488515 10 C dxz 43 0.481931 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873454D+00
MO Center= 1.1D+00, -1.1D+00, 9.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.022747 2 N s 252 -0.980039 10 C s
320 -0.878937 12 O dxz 349 0.871886 13 O dxz
223 0.751024 9 C s 319 0.726573 12 O dxy
255 -0.671734 10 C pz 43 0.664117 2 N s
136 -0.605570 6 C s 282 -0.567357 11 N px
Vector 377 Occ=0.000000D+00 E= 6.873708D+00
MO Center= -8.0D-01, -8.4D-01, -1.5D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.874261 2 N s 252 -1.250026 10 C s
136 -1.222093 6 C s 223 1.184263 9 C s
43 1.069029 2 N s 111 -1.017869 5 C s
109 0.984188 5 C py 110 0.831808 5 C pz
19 0.827520 1 O dxy 255 -0.816931 10 C pz
Vector 378 Occ=0.000000D+00 E= 6.915600D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916062 14 O dzz 377 0.904709 14 O dxy
378 0.742222 14 O dxz 387 0.676797 14 O dzz
383 -0.663501 14 O dxy 376 0.653893 14 O dxx
384 -0.544311 14 O dxz 382 -0.481790 14 O dxx
209 -0.463130 8 C dxy 213 0.449370 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025200D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.460874 2 N s 68 -2.158867 3 O s
110 2.104811 5 C pz 252 -1.713544 10 C s
78 1.403423 3 O dxz 42 1.347380 2 N pz
41 1.247028 2 N py 126 -1.221932 5 C dzz
136 -1.218659 6 C s 84 -1.192835 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052299D+00
MO Center= 1.7D+00, -1.1D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.534920 5 C s 169 -1.761098 7 C s
223 -1.673854 9 C s 227 -1.479818 9 C s
252 1.037471 10 C s 219 0.988651 9 C s
142 0.916249 6 C py 285 -0.891321 11 N s
39 -0.868262 2 N s 107 0.851271 5 C s
Vector 381 Occ=0.000000D+00 E= 7.127854D+00
MO Center= -1.7D+00, -2.8D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.860306 3 O s 109 2.861878 5 C py
136 -2.845101 6 C s 72 -2.313132 3 O s
252 2.133625 10 C s 41 -2.040338 2 N py
43 2.029407 2 N s 70 -2.015527 3 O py
40 1.980370 2 N px 89 -1.948381 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174728D+00
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.430971 9 C s 212 2.019597 8 C dyz
169 1.924714 7 C s 68 -1.753347 3 O s
211 1.190744 8 C dyy 165 -1.141248 7 C s
210 -1.139573 8 C dxz 378 1.087989 14 O dxz
384 -1.075483 14 O dxz 241 1.060914 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214079D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.662537 12 O s 339 -3.662674 13 O s
282 -2.351966 11 N px 284 1.703392 11 N pz
311 -1.576705 12 O px 342 1.246235 13 O pz
351 -1.186354 13 O dyz 283 -1.090366 11 N py
357 0.958656 13 O dyz 341 -0.940853 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255594D+00
MO Center= 5.2D-01, 1.1D+00, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.648889 14 O s 165 -5.385032 7 C s
223 -5.342670 9 C s 252 5.148791 10 C s
194 4.215425 8 C s 197 -4.214791 8 C pz
136 3.141407 6 C s 213 -2.734295 8 C dzz
371 -2.674309 14 O pz 190 -2.607751 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258307D+00
MO Center= -7.2D-01, -7.7D-01, -1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.237007 1 O s 368 3.751345 14 O s
165 -3.277038 7 C s 41 3.231492 2 N py
136 2.866161 6 C s 12 2.269219 1 O py
111 2.272935 5 C s 197 -2.173689 8 C pz
223 -2.151362 9 C s 109 -2.109195 5 C py
Vector 386 Occ=0.000000D+00 E= 7.273008D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.931960 2 N py 72 -1.875020 3 O s
111 -1.870325 5 C s 71 -1.713489 3 O pz
89 -1.708632 4 H s 86 1.693129 3 O dyz
80 -1.614451 3 O dyz 109 -1.300099 5 C py
69 -1.214119 3 O px 83 1.161068 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295188D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.289476 11 N s 227 -3.322329 9 C s
310 3.287430 12 O s 339 3.303724 13 O s
230 -3.178297 9 C pz 228 -2.949561 9 C px
169 2.692883 7 C s 277 -1.908531 11 N s
200 -1.751463 8 C py 282 -1.758130 11 N px
Vector 388 Occ=0.000000D+00 E= 8.517731D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.335982 5 C s 132 4.675135 6 C s
107 4.027085 5 C s 169 -4.002165 7 C s
161 3.406844 7 C s 43 -2.991212 2 N s
165 3.001514 7 C s 248 2.684481 10 C s
103 2.643778 5 C s 136 2.400898 6 C s
Vector 389 Occ=0.000000D+00 E= 8.551049D+00
MO Center= -6.7D-03, 1.7D-01, 8.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.471204 10 C s 223 4.332086 9 C s
111 3.632104 5 C s 219 3.173960 9 C s
285 -3.000716 11 N s 161 -2.922277 7 C s
252 2.542422 10 C s 169 -2.271917 7 C s
132 -2.082154 6 C s 136 -2.024847 6 C s
Vector 390 Occ=0.000000D+00 E= 8.664570D+00
MO Center= -1.1D-01, 6.1D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.750553 5 C s 111 -3.996222 5 C s
190 -3.679824 8 C s 103 3.622905 5 C s
285 3.427954 11 N s 169 3.356422 7 C s
194 -3.040740 8 C s 223 -2.995332 9 C s
219 -2.871028 9 C s 161 -2.523584 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743153D+00
MO Center= -4.9D-02, 8.7D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.794507 8 C s 107 5.454475 5 C s
190 4.365166 8 C s 103 2.903461 5 C s
213 -2.437254 8 C dzz 202 -2.378480 8 C dxx
207 -2.387741 8 C dzz 205 -2.354664 8 C dyy
165 -2.284127 7 C s 211 -2.229745 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808465D+00
MO Center= -2.3D-01, 6.9D-01, 6.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.531456 7 C s 136 5.441517 6 C s
223 5.170154 9 C s 169 5.022217 7 C s
227 -4.876100 9 C s 252 -4.817686 10 C s
219 2.804507 9 C s 132 2.768858 6 C s
161 -2.727449 7 C s 248 -2.687944 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895351D+00
MO Center= -1.9D-01, 5.9D-01, 7.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.475428 10 C s 223 6.890531 9 C s
165 6.591825 7 C s 136 -6.403211 6 C s
194 -6.290963 8 C s 107 6.028094 5 C s
248 -2.494963 10 C s 132 -2.314154 6 C s
161 2.298528 7 C s 219 2.169551 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256575D+01
MO Center= 4.3D-01, -7.6D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.353375 11 N s 281 -5.304956 11 N s
39 4.937850 2 N s 35 4.223426 2 N s
111 3.753157 5 C s 289 2.507943 11 N dxx
292 2.512099 11 N dyy 294 2.511206 11 N dzz
169 -2.146673 7 C s 298 2.046237 11 N dyy
Vector 395 Occ=0.000000D+00 E= 1.258450D+01
MO Center= -1.9D-01, -6.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.436213 2 N s 111 5.623002 5 C s
35 5.161461 2 N s 277 4.361177 11 N s
281 4.259849 11 N s 169 -3.003843 7 C s
47 -2.515272 2 N dxx 52 -2.513042 2 N dzz
50 -2.499481 2 N dyy 53 -2.162324 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760900D+01
MO Center= 4.6D-01, -8.3D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.137563 2 N s 169 4.900311 7 C s
335 -4.240706 13 O s 306 -4.181499 12 O s
64 4.039284 3 O s 339 -3.940073 13 O s
310 -3.884002 12 O s 72 -3.748088 3 O s
68 3.700247 3 O s 111 -3.511409 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764494D+01
MO Center= -3.2D-01, -4.0D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.207750 5 C s 227 -7.825346 9 C s
43 -6.608104 2 N s 72 4.859846 3 O s
64 -4.752846 3 O s 68 -4.566103 3 O s
142 3.529638 6 C py 285 -3.436392 11 N s
169 -3.244319 7 C s 306 -3.134212 12 O s
Vector 398 Occ=0.000000D+00 E= 1.769884D+01
MO Center= 8.0D-01, 1.5D+00, 2.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.126334 14 O s 364 7.039129 14 O s
111 6.318716 5 C s 227 -4.386665 9 C s
223 -4.334315 9 C s 165 -3.555554 7 C s
194 3.454201 8 C s 376 -3.154073 14 O dxx
381 -3.165012 14 O dzz 379 -3.148967 14 O dyy
Vector 399 Occ=0.000000D+00 E= 1.775889D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.249141 1 O s 10 -7.093283 1 O s
6 -6.268839 1 O s 72 -5.055142 3 O s
45 4.812236 2 N py 68 4.239452 3 O s
64 3.894236 3 O s 43 -3.621296 2 N s
169 3.063370 7 C s 18 2.820587 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777386D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.902071 12 O s 343 -5.900557 13 O s
310 -5.653721 12 O s 339 5.596351 13 O s
306 -5.313924 12 O s 335 5.238217 13 O s
286 -3.134693 11 N px 318 2.373063 12 O dxx
321 2.364603 12 O dyy 323 2.364812 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.468997D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.256904 5 C s 169 -7.000692 7 C s
165 4.567386 7 C s 223 4.413712 9 C s
161 3.657522 7 C s 285 -3.649004 11 N s
107 3.490938 5 C s 132 3.292269 6 C s
43 -2.797041 2 N s 157 -2.718487 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554832D+01
MO Center= 7.5D-02, 8.0D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.224638 8 C s 165 -6.534667 7 C s
169 4.002602 7 C s 252 -3.658793 10 C s
190 3.623354 8 C s 136 3.386454 6 C s
186 -3.213916 8 C s 248 -2.938509 10 C s
213 -2.461995 8 C dzz 211 -2.408078 8 C dyy
Vector 403 Occ=0.000000D+00 E= 3.564350D+01
MO Center= -3.5D-01, 6.1D-01, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.172448 5 C s 285 -4.058108 11 N s
169 -3.958387 7 C s 223 3.925749 9 C s
136 -3.840882 6 C s 248 3.632552 10 C s
132 -3.584644 6 C s 111 3.429447 5 C s
128 2.592299 6 C s 219 2.554528 9 C s
Vector 404 Occ=0.000000D+00 E= 3.567576D+01
MO Center= -2.7D-01, 1.2D+00, 3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.063700 9 C s 227 -5.077222 9 C s
194 -4.938624 8 C s 136 4.886092 6 C s
165 -3.513312 7 C s 161 -3.333535 7 C s
132 3.315202 6 C s 128 -2.620170 6 C s
111 2.438628 5 C s 200 -2.397616 8 C py
Vector 405 Occ=0.000000D+00 E= 3.596100D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.296616 5 C s 103 4.991360 5 C s
99 -4.255312 5 C s 124 -3.289956 5 C dyy
126 -3.280076 5 C dzz 43 -3.138675 2 N s
252 -3.131395 10 C s 121 -3.049358 5 C dxx
169 2.803804 7 C s 115 -2.662760 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632443D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.722977 9 C s 252 -5.822312 10 C s
194 -4.329249 8 C s 219 3.996478 9 C s
248 -3.909937 10 C s 215 -3.056522 9 C s
132 -2.952548 6 C s 169 2.813255 7 C s
244 2.708572 10 C s 161 2.451878 7 C s
Vector 407 Occ=0.000000D+00 E= 5.057980D+01
MO Center= 3.8D-01, -7.6D-01, 8.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.836148 11 N s 39 5.720876 2 N s
111 5.233689 5 C s 277 -4.314091 11 N s
273 3.444111 11 N s 35 3.404713 2 N s
31 -2.898245 2 N s 169 -2.690541 7 C s
298 2.085749 11 N dyy 272 -2.025928 11 N s
Vector 408 Occ=0.000000D+00 E= 5.084988D+01
MO Center= -1.3D-01, -6.9D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.516545 2 N s 111 6.213841 5 C s
281 5.128525 11 N s 35 4.040727 2 N s
169 -3.750064 7 C s 277 3.680686 11 N s
31 -3.463995 2 N s 273 -2.911557 11 N s
53 -2.304112 2 N dxx 56 -2.245985 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706825D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.809247 9 C s 339 4.949048 13 O s
310 4.794613 12 O s 285 3.716765 11 N s
335 3.594517 13 O s 343 -3.573453 13 O s
306 3.501182 12 O s 314 -3.454811 12 O s
200 3.393880 8 C py 169 -3.213034 7 C s
Vector 410 Occ=0.000000D+00 E= 6.721061D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.526077 14 O s 223 -5.393515 9 C s
364 4.918668 14 O s 360 -4.268877 14 O s
165 -3.901010 7 C s 194 3.472042 8 C s
252 3.301832 10 C s 285 3.225526 11 N s
197 -3.190103 8 C pz 136 3.107622 6 C s
Vector 411 Occ=0.000000D+00 E= 6.752805D+01
MO Center= -1.3D+00, -1.1D+00, -2.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.271643 5 C s 43 -10.717928 2 N s
227 -8.342543 9 C s 14 7.370150 1 O s
10 -6.737097 1 O s 142 4.404815 6 C py
6 -4.292129 1 O s 169 -4.076819 7 C s
72 3.744729 3 O s 2 3.661898 1 O s
Vector 412 Occ=0.000000D+00 E= 6.754028D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.673943 12 O s 343 -6.454739 13 O s
310 -5.915080 12 O s 339 5.618880 13 O s
306 -3.741762 12 O s 286 -3.560469 11 N px
335 3.526589 13 O s 302 3.188525 12 O s
331 -3.007151 13 O s 288 2.524581 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.769146D+01
MO Center= -1.9D+00, -2.9D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.379368 3 O s 111 7.235676 5 C s
68 -6.750667 3 O s 14 -6.712355 1 O s
169 -5.890523 7 C s 45 -5.359973 2 N py
10 4.873415 1 O s 64 -4.352302 3 O s
60 3.715854 3 O s 44 3.036829 2 N px
center of mass
--------------
x = 0.06420237 y = -0.02507302 z = 0.07115155
moments of inertia (a.u.)
------------------
3170.539297275383 210.819620091107 -1474.091958719700
210.819620091107 3528.493327544759 -180.752204870894
-1474.091958719700 -180.752204870894 2316.001514035606
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.898379 -1.662706 -1.662706 1.427034
1 0 1 0 0.293428 -0.065014 -0.065014 0.423457
1 0 0 1 -2.369303 -2.240586 -2.240586 2.111870
2 2 0 0 -55.733541 -371.576988 -371.576988 687.420435
2 1 1 0 -1.379706 56.963319 56.963319 -115.306344
2 1 0 1 0.420483 -378.115700 -378.115700 756.651883
2 0 2 0 -55.488222 -286.909090 -286.909090 518.329957
2 0 1 1 -1.061709 -47.115513 -47.115513 93.169317
2 0 0 2 -56.635853 -589.979720 -589.979720 1123.323586
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.261989 -3.179436 -4.785229 0.000080 -0.000092 -0.000103
2 N -2.594242 -1.006859 -4.008442 -0.001117 0.000954 -0.000750
3 O -4.296771 0.524415 -5.396813 0.000645 -0.000532 0.000608
4 H -4.807300 -0.658278 -6.731195 -0.000217 -0.000395 -0.000455
5 C -1.534517 0.125796 -1.976949 0.000061 -0.000295 -0.000168
6 C -2.105483 2.692599 -1.312221 0.000219 0.000139 0.000247
7 C -1.001633 3.753961 0.750264 -0.000060 0.000075 -0.000054
8 C 0.783060 2.384340 2.371033 0.000613 -0.000536 0.000678
9 C 1.274057 -0.247108 1.553296 -0.000369 0.000281 -0.000424
10 C 0.191116 -1.339928 -0.493517 0.000013 0.000259 0.000163
11 N 3.061331 -1.703885 3.115726 0.000157 0.000263 0.000374
12 O 5.314662 -1.495739 2.579508 0.000157 -0.000089 -0.000146
13 O 2.149469 -2.965031 4.844800 -0.000115 -0.000137 0.000148
14 O 1.789728 3.324031 4.252588 -0.000192 0.000101 -0.000210
15 H -3.421950 3.759020 -2.475662 0.000069 0.000010 0.000086
16 H -1.404391 5.698254 1.295360 -0.000039 0.000051 -0.000016
17 H 0.590657 -3.284214 -1.037881 0.000092 -0.000057 0.000023
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 76.25 |
----------------------------------------
| WALL | 0.05 | 76.37 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -715.94520390 -4.5D-05 0.00089 0.00021 0.00529 0.01847 3316.9
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 1.23355 0.00013
2 Stretch 2 3 1.41707 -0.00089
3 Stretch 2 5 1.35255 0.00084
4 Stretch 3 4 0.98147 0.00064
5 Stretch 5 6 1.43526 0.00022
6 Stretch 5 10 1.43237 0.00027
7 Stretch 6 7 1.35936 0.00012
8 Stretch 6 15 1.08758 -0.00009
9 Stretch 7 8 1.46725 0.00024
10 Stretch 7 16 1.08959 0.00005
11 Stretch 8 9 1.48116 -0.00029
12 Stretch 8 14 1.23386 -0.00021
13 Stretch 9 10 1.35499 0.00023
14 Stretch 9 11 1.47390 0.00032
15 Stretch 10 17 1.08916 0.00007
16 Stretch 11 12 1.23065 0.00018
17 Stretch 11 13 1.23103 0.00023
18 Bend 1 2 3 116.79488 -0.00025
19 Bend 1 2 5 128.22673 -0.00024
20 Bend 2 3 4 100.56656 0.00003
21 Bend 2 5 6 121.79571 0.00030
22 Bend 2 5 10 117.38372 0.00009
23 Bend 3 2 5 114.97839 0.00049
24 Bend 5 6 7 119.82345 0.00008
25 Bend 5 6 15 119.15417 -0.00000
26 Bend 5 10 9 118.46381 0.00013
27 Bend 5 10 17 119.36257 -0.00002
28 Bend 6 5 10 120.82046 -0.00039
29 Bend 6 7 8 122.80793 0.00009
30 Bend 6 7 16 121.24150 -0.00007
31 Bend 7 6 15 121.02238 -0.00007
32 Bend 7 8 9 113.98729 -0.00007
33 Bend 7 8 14 123.40294 -0.00010
34 Bend 8 7 16 115.95056 -0.00002
35 Bend 8 9 10 124.09670 0.00016
36 Bend 8 9 11 116.12942 -0.00025
37 Bend 9 8 14 122.60963 0.00017
38 Bend 9 10 17 122.17360 -0.00011
39 Bend 9 11 12 116.46143 -0.00000
40 Bend 9 11 13 116.67732 -0.00001
41 Bend 10 9 11 119.77385 0.00009
42 Bend 12 11 13 126.84847 0.00002
43 Torsion 1 2 3 4 0.00028 0.00001
44 Torsion 1 2 5 6 179.74922 -0.00003
45 Torsion 1 2 5 10 -0.36434 -0.00004
46 Torsion 2 5 6 7 179.82377 -0.00002
47 Torsion 2 5 6 15 -0.17225 -0.00002
48 Torsion 2 5 10 9 -179.90626 0.00003
49 Torsion 2 5 10 17 0.05757 0.00002
50 Torsion 3 2 5 6 -0.26719 -0.00003
51 Torsion 3 2 5 10 179.61926 -0.00005
52 Torsion 4 3 2 5 -179.98528 0.00002
53 Torsion 5 6 7 8 -0.01322 -0.00000
54 Torsion 5 6 7 16 -179.96464 0.00001
55 Torsion 5 10 9 8 0.17042 -0.00001
56 Torsion 5 10 9 11 -179.89221 -0.00002
57 Torsion 6 5 10 9 -0.01865 0.00002
58 Torsion 6 5 10 17 179.94518 0.00001
59 Torsion 6 7 8 9 0.14466 0.00001
60 Torsion 6 7 8 14 -179.72654 0.00001
61 Torsion 7 6 5 10 -0.05881 -0.00001
62 Torsion 7 8 9 10 -0.22889 -0.00000
63 Torsion 7 8 9 11 179.83167 0.00001
64 Torsion 8 7 6 15 179.98273 -0.00001
65 Torsion 8 9 10 17 -179.79234 0.00000
66 Torsion 8 9 11 12 -86.92945 -0.00009
67 Torsion 8 9 11 13 91.86012 0.00001
68 Torsion 9 8 7 16 -179.90153 0.00000
69 Torsion 10 5 6 15 179.94516 -0.00000
70 Torsion 10 9 8 14 179.64346 -0.00000
71 Torsion 10 9 11 12 93.12832 -0.00007
72 Torsion 10 9 11 13 -88.08211 0.00002
73 Torsion 11 9 8 14 -0.29599 0.00001
74 Torsion 11 9 10 17 0.14503 -0.00001
75 Torsion 14 8 7 16 0.22727 -0.00000
76 Torsion 15 6 7 16 0.03131 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35588E-07
Largest S eigenvalue : 8.32340E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.36D-07 2.06D-06 2.54D-06 8.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 3322.1
Time prior to 1st pass: 3322.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9451997815 -1.49D+03 6.16D-05 1.22D-04 3357.4
d= 0,ls=0.0,diis 2 -715.9452111339 -1.14D-05 3.95D-05 1.52D-05 3392.2
d= 0,ls=0.0,diis 3 -715.9451585377 5.26D-05 3.26D-05 3.50D-04 3427.2
d= 0,ls=0.0,diis 4 -715.9452129277 -5.44D-05 4.13D-06 6.82D-06 3462.2
d= 0,ls=0.0,diis 5 -715.9452135712 -6.44D-07 1.57D-06 5.84D-07 3497.0
Total DFT energy = -715.945213571156
One electron energy = -2506.020683131031
Coulomb energy = 1109.553433792426
Exchange-Corr. energy = -89.829803514346
Nuclear repulsion energy = 770.351839281795
Numeric. integr. density = 93.999982550043
Total iterative time = 174.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887293D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461766 3 O s
111 -0.080647 5 C s 72 -0.060635 3 O s
169 0.050258 7 C s 68 0.047823 3 O s
43 0.042359 2 N s 227 0.025490 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883326D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461812 1 O s
14 -0.065705 1 O s 43 0.059041 2 N s
10 0.051856 1 O s 111 -0.048508 5 C s
227 0.038589 9 C s 45 -0.028588 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880696D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553240 12 O s 302 0.461893 12 O s
314 -0.049150 12 O s 310 0.047832 12 O s
227 0.039334 9 C s 111 -0.026510 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880680D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553240 13 O s 331 0.461894 13 O s
343 -0.048901 13 O s 339 0.047764 13 O s
227 0.039227 9 C s 111 -0.028415 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875725D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461889 14 O s
368 0.054507 14 O s 223 -0.035860 9 C s
165 -0.028070 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423693D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455852 2 N s
39 0.064184 2 N s 111 0.063333 5 C s
169 -0.036132 7 C s 35 0.025670 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422758D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455912 11 N s
281 0.053345 11 N s 277 0.028125 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996189D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565747 8 C s 186 0.450716 8 C s
194 0.064765 8 C s 190 0.036017 8 C s
111 0.028629 5 C s 169 -0.025140 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995799D+00
MO Center= -8.1D-01, 6.6D-02, -1.0D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565784 5 C s 99 0.450311 5 C s
107 0.076160 5 C s 103 0.032026 5 C s
126 -0.027702 5 C dzz 43 -0.027529 2 N s
124 -0.026434 5 C dyy 121 -0.025452 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.977963D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450440 9 C s
223 0.078508 9 C s 111 0.050221 5 C s
219 0.034498 9 C s 285 -0.028150 11 N s
237 -0.025846 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955696D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565760 10 C s 244 0.450439 10 C s
111 0.075828 5 C s 169 -0.071935 7 C s
248 0.046596 10 C s 165 0.031824 7 C s
252 0.031058 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949734D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565709 6 C s 128 0.450559 6 C s
132 0.046064 6 C s 227 -0.044032 9 C s
111 0.043311 5 C s 136 0.035270 6 C s
223 0.026296 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933313D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565677 7 C s 157 0.450680 7 C s
165 0.053781 7 C s 111 0.040351 5 C s
161 0.039564 7 C s 169 -0.032938 7 C s
252 0.027646 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158180D+00
MO Center= -1.5D+00, -7.5D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374414 2 N s 6 0.302193 1 O s
64 0.237721 3 O s 10 0.183097 1 O s
68 0.131480 3 O s 31 -0.129067 2 N s
39 0.117278 2 N s 2 -0.103680 1 O s
8 0.095043 1 O py 111 0.090616 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151469D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396483 11 N s 306 0.264313 12 O s
335 0.263641 13 O s 281 0.150862 11 N s
310 0.148497 12 O s 339 0.148240 13 O s
273 -0.139461 11 N s 285 0.123945 11 N s
272 -0.093715 11 N s 302 -0.090008 12 O s
Vector 16 Occ=2.000000D+00 E=-1.013896D+00
MO Center= -1.9D+00, -3.9D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.444943 3 O s 68 0.295924 3 O s
6 -0.290193 1 O s 10 -0.212530 1 O s
60 -0.147771 3 O s 37 0.136853 2 N py
2 0.098983 1 O s 59 -0.096782 3 O s
33 0.093062 2 N py 88 0.075567 4 H s
Vector 17 Occ=2.000000D+00 E=-9.908305D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359218 12 O s 335 -0.360036 13 O s
310 0.224885 12 O s 339 -0.225926 13 O s
278 0.162263 11 N px 302 -0.120064 12 O s
331 0.120375 13 O s 280 -0.116349 11 N pz
274 0.114034 11 N px 307 -0.090550 12 O px
Vector 18 Occ=2.000000D+00 E=-9.673767D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463912 14 O s 368 0.331306 14 O s
190 0.221157 8 C s 360 -0.158824 14 O s
194 0.130612 8 C s 359 -0.104273 14 O s
186 -0.098842 8 C s 367 -0.092462 14 O pz
252 0.081661 10 C s 193 0.077077 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.652412D-01
MO Center= -8.8D-01, -6.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324216 5 C s 35 0.185931 2 N s
6 -0.172545 1 O s 248 0.168347 10 C s
132 0.155585 6 C s 10 -0.134516 1 O s
99 -0.117908 5 C s 38 0.114232 2 N pz
64 -0.112252 3 O s 219 0.107999 9 C s
Vector 20 Occ=2.000000D+00 E=-8.003938D-01
MO Center= 4.1D-02, -1.3D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.301084 9 C s 35 -0.184920 2 N s
248 0.184624 10 C s 285 -0.134527 11 N s
6 0.123343 1 O s 39 -0.115649 2 N s
223 0.113214 9 C s 364 -0.111543 14 O s
215 -0.109011 9 C s 161 0.102106 7 C s
Vector 21 Occ=2.000000D+00 E=-7.548226D-01
MO Center= -2.9D-01, 8.6D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289446 7 C s 132 0.284831 6 C s
219 -0.162855 9 C s 285 0.130668 11 N s
165 0.112014 7 C s 157 -0.105624 7 C s
128 -0.104658 6 C s 35 -0.103902 2 N s
111 -0.099854 5 C s 248 -0.098710 10 C s
Vector 22 Occ=2.000000D+00 E=-6.932899D-01
MO Center= -5.5D-03, -2.6D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.292038 10 C s 111 -0.219616 5 C s
35 -0.165457 2 N s 277 -0.165430 11 N s
285 0.148728 11 N s 103 0.138181 5 C s
306 0.117717 12 O s 252 0.116786 10 C s
335 0.116078 13 O s 161 -0.103289 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423087D-01
MO Center= -2.1D-01, 6.6D-01, 9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.246019 8 C s 132 0.242447 6 C s
277 0.156455 11 N s 35 -0.148622 2 N s
364 0.132789 14 O s 161 -0.129564 7 C s
103 0.121008 5 C s 368 0.113247 14 O s
136 0.112445 6 C s 10 0.108045 1 O s
Vector 24 Occ=2.000000D+00 E=-6.040530D-01
MO Center= -1.1D+00, -3.0D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.296499 5 C s 169 -0.192604 7 C s
38 -0.172255 2 N pz 67 0.165825 3 O pz
36 -0.153416 2 N px 65 0.140477 3 O px
34 -0.115018 2 N pz 248 0.114349 10 C s
63 0.112120 3 O pz 71 0.110324 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880554D-01
MO Center= 1.3D-02, 5.4D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.222836 7 C s 169 -0.199084 7 C s
248 0.171096 10 C s 111 0.168001 5 C s
190 -0.159571 8 C s 221 -0.138044 9 C py
103 -0.130458 5 C s 192 0.125331 8 C py
219 -0.111878 9 C s 134 0.097675 6 C py
Vector 26 Occ=2.000000D+00 E=-5.361897D-01
MO Center= 4.8D-01, -6.1D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.229950 5 C s 277 0.228030 11 N s
227 -0.222143 9 C s 306 -0.198963 12 O s
335 -0.198385 13 O s 310 -0.193036 12 O s
339 -0.191686 13 O s 285 0.143589 11 N s
219 -0.123973 9 C s 10 -0.118491 1 O s
Vector 27 Occ=2.000000D+00 E=-5.330985D-01
MO Center= -7.9D-01, -7.9D-01, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303373 1 O s 6 0.269147 1 O s
8 -0.200447 1 O py 111 -0.188393 5 C s
35 -0.161963 2 N s 37 0.154672 2 N py
4 -0.141427 1 O py 227 0.139242 9 C s
12 -0.120835 1 O py 67 0.107799 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.111942D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252497 2 N px 38 -0.189726 2 N pz
40 0.165511 2 N px 32 0.164184 2 N px
7 0.140713 1 O px 42 -0.124618 2 N pz
34 -0.123348 2 N pz 65 0.111221 3 O px
9 -0.106110 1 O pz 37 0.105173 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041755D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.214915 11 N py 280 0.154728 11 N pz
275 0.141124 11 N py 283 0.128070 11 N py
308 0.108961 12 O py 276 0.101151 11 N pz
337 0.101246 13 O py 284 0.098231 11 N pz
251 -0.096934 10 C pz 200 -0.095181 8 C py
Vector 30 Occ=2.000000D+00 E=-4.949225D-01
MO Center= 2.4D-01, -7.3D-03, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.315741 7 C s 227 -0.239955 9 C s
285 0.205763 11 N s 230 -0.193591 9 C pz
200 -0.159885 8 C py 103 -0.147576 5 C s
111 -0.144494 5 C s 228 -0.144132 9 C px
278 0.127278 11 N px 336 0.113701 13 O px
Vector 31 Occ=2.000000D+00 E=-4.778706D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252504 12 O s 339 -0.251234 13 O s
307 0.225530 12 O px 306 0.217923 12 O s
335 -0.216986 13 O s 278 -0.193679 11 N px
338 -0.173991 13 O pz 303 0.157427 12 O px
311 0.143783 12 O px 280 0.142419 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.564665D-01
MO Center= -1.5D-01, 2.1D-01, -8.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.200732 8 C s 368 -0.159629 14 O s
364 -0.156697 14 O s 250 -0.138638 10 C py
409 0.130452 17 H s 219 -0.120471 9 C s
251 -0.116357 10 C pz 246 -0.101072 10 C py
367 -0.101042 14 O pz 408 0.101117 17 H s
Vector 33 Occ=2.000000D+00 E=-4.518230D-01
MO Center= -2.5D-01, 3.6D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.207033 7 C s 135 0.134011 6 C pz
68 0.133241 3 O s 227 -0.132489 9 C s
164 -0.125684 7 C pz 64 0.118512 3 O s
66 0.110808 3 O py 111 -0.109829 5 C s
279 -0.110216 11 N py 280 -0.109053 11 N pz
Vector 34 Occ=2.000000D+00 E=-4.494148D-01
MO Center= -1.1D+00, -5.7D-02, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.230680 3 O py 68 0.225599 3 O s
111 -0.192550 5 C s 70 0.171686 3 O py
62 0.160890 3 O py 64 0.161682 3 O s
169 0.136341 7 C s 89 -0.128428 4 H s
37 -0.127513 2 N py 8 0.122887 1 O py
Vector 35 Occ=2.000000D+00 E=-4.283199D-01
MO Center= -3.3D-01, 9.0D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194754 7 C py 250 0.154065 10 C py
399 0.152751 16 H s 159 0.136898 7 C py
409 -0.122881 17 H s 398 0.110415 16 H s
111 0.105708 5 C s 246 0.105612 10 C py
389 0.102066 15 H s 135 -0.100837 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.009797D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169121 8 C px 365 0.141435 14 O px
193 -0.128823 8 C pz 369 0.115040 14 O px
220 0.111395 9 C px 187 0.108274 8 C px
367 -0.102083 14 O pz 162 0.096619 7 C px
361 0.096123 14 O px 195 0.094499 8 C px
Vector 37 Occ=2.000000D+00 E=-3.844473D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233606 14 O pz 368 0.227321 14 O s
193 -0.185544 8 C pz 364 0.182445 14 O s
363 0.166558 14 O pz 371 0.155446 14 O pz
366 0.143175 14 O py 189 -0.125851 8 C pz
191 -0.114211 8 C px 365 0.111567 14 O px
Vector 38 Occ=2.000000D+00 E=-3.731975D-01
MO Center= -3.5D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.249320 7 C s 227 -0.171161 9 C s
163 0.157460 7 C py 134 -0.154398 6 C py
399 0.149727 16 H s 105 0.146690 5 C py
192 -0.132456 8 C py 200 -0.133108 8 C py
398 0.121476 16 H s 250 -0.111696 10 C py
Vector 39 Occ=2.000000D+00 E=-3.471093D-01
MO Center= -1.4D+00, 2.5D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.265856 3 O px 69 0.237496 3 O px
67 -0.201647 3 O pz 61 0.181634 3 O px
71 -0.180087 3 O pz 63 -0.137772 3 O pz
66 0.112827 3 O py 365 0.103950 14 O px
70 0.100755 3 O py 104 -0.098253 5 C px
Vector 40 Occ=2.000000D+00 E=-3.393264D-01
MO Center= -6.5D-01, 6.7D-02, -8.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.180220 1 O px 11 0.155576 1 O px
365 0.139156 14 O px 9 -0.137496 1 O pz
65 -0.127684 3 O px 3 0.123347 1 O px
13 -0.118693 1 O pz 104 -0.117468 5 C px
69 -0.115305 3 O px 369 0.115693 14 O px
Vector 41 Occ=2.000000D+00 E=-3.111957D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296342 1 O pz 13 0.265960 1 O pz
7 0.257091 1 O px 11 0.237073 1 O px
5 0.204472 1 O pz 3 0.178666 1 O px
66 -0.176119 3 O py 70 -0.156358 3 O py
43 -0.142921 2 N s 227 0.138779 9 C s
Vector 42 Occ=2.000000D+00 E=-3.038749D-01
MO Center= 4.3D-01, 5.4D-02, 6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.169388 12 O pz 336 -0.160374 13 O px
220 -0.144183 9 C px 313 0.144241 12 O pz
133 0.137000 6 C px 340 -0.134052 13 O px
305 0.117730 12 O pz 162 0.115043 7 C px
332 -0.112335 13 O px 224 -0.111016 9 C px
Vector 43 Occ=2.000000D+00 E=-2.973864D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275791 12 O py 337 -0.245182 13 O py
312 0.237505 12 O py 341 -0.213775 13 O py
338 -0.193309 13 O pz 304 0.188751 12 O py
333 -0.166946 13 O py 342 -0.163939 13 O pz
309 0.151053 12 O pz 334 -0.132808 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.777760D-01
MO Center= 1.8D+00, -9.7D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.209135 13 O px 340 -0.198130 13 O px
111 0.190713 5 C s 309 -0.183864 12 O pz
227 -0.179571 9 C s 313 -0.171554 12 O pz
308 0.158055 12 O py 307 -0.155875 12 O px
312 0.145523 12 O py 332 -0.144629 13 O px
Vector 45 Occ=2.000000D+00 E=-2.622985D-01
MO Center= 8.0D-01, -2.2D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.236374 13 O px 340 0.207327 13 O px
309 -0.191128 12 O pz 313 -0.169414 12 O pz
332 0.163016 13 O px 308 0.145813 12 O py
305 -0.131681 12 O pz 312 0.129933 12 O py
162 0.121810 7 C px 249 -0.105568 10 C px
Vector 46 Occ=2.000000D+00 E=-2.378381D-01
MO Center= 5.7D-03, -1.2D-01, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153383 1 O px 11 0.148419 1 O px
336 -0.140427 13 O px 365 -0.130730 14 O px
340 -0.125175 13 O px 309 0.123794 12 O pz
104 -0.120031 5 C px 220 0.120271 9 C px
9 -0.115139 1 O pz 369 -0.114819 14 O px
Vector 47 Occ=2.000000D+00 E=-2.338079D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.332988 14 O py 169 0.320739 7 C s
370 -0.305335 14 O py 227 -0.284458 9 C s
362 -0.231331 14 O py 365 0.196557 14 O px
200 -0.191732 8 C py 369 0.182406 14 O px
285 0.178364 11 N s 196 0.149090 8 C py
Vector 48 Occ=0.000000D+00 E=-1.654780D-01
MO Center= -5.6D-01, 5.0D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222671 2 N px 36 0.215776 2 N px
11 -0.167973 1 O px 42 -0.168047 2 N pz
38 -0.163560 2 N pz 7 -0.158285 1 O px
32 0.142286 2 N px 365 -0.140597 14 O px
369 -0.133711 14 O px 13 0.127363 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268338D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305834 11 N py 279 0.285000 11 N py
227 0.240070 9 C s 284 0.240635 11 N pz
280 0.223917 11 N pz 312 -0.224083 12 O py
341 -0.222226 13 O py 308 -0.207908 12 O py
337 -0.208282 13 O py 275 0.188276 11 N py
Vector 50 Occ=0.000000D+00 E=-8.628107D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239364 9 C px 166 -0.233226 7 C px
137 0.221609 6 C px 253 -0.222449 10 C px
257 -0.209199 10 C px 170 -0.206999 7 C px
141 0.195897 6 C px 220 0.188551 9 C px
228 0.182081 9 C px 226 -0.177965 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.585504D-02
MO Center= -2.2D+00, -6.8D-02, -3.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.250080 5 C s 227 -0.905345 9 C s
391 -0.803659 15 H s 169 -0.799332 7 C s
142 0.685603 6 C py 91 -0.644422 4 H s
411 -0.528775 17 H s 172 0.514893 7 C pz
140 0.452470 6 C s 258 -0.454353 10 C py
Vector 52 Occ=0.000000D+00 E=-5.067403D-02
MO Center= -2.5D-01, 6.0D-01, 5.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.437545 5 C px 114 -0.336519 5 C pz
108 0.308413 5 C px 257 -0.304727 10 C px
195 0.278462 8 C px 141 -0.239915 6 C px
110 -0.229149 5 C pz 197 -0.208230 8 C pz
104 0.204934 5 C px 191 0.203970 8 C px
Vector 53 Occ=0.000000D+00 E=-2.514296D-02
MO Center= -2.1D+00, -4.6D-01, -3.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.005775 5 C s 43 -1.616925 2 N s
227 -1.158749 9 C s 169 -1.058034 7 C s
91 0.944309 4 H s 142 0.922228 6 C py
391 -0.887175 15 H s 90 0.818997 4 H s
45 -0.657992 2 N py 140 0.624262 6 C s
Vector 54 Occ=0.000000D+00 E=-1.455446D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.216349 5 C s 401 -2.145618 16 H s
43 2.103785 2 N s 391 -1.842107 15 H s
171 1.791646 7 C py 285 1.756386 11 N s
114 1.619690 5 C pz 227 -1.545991 9 C s
113 1.507939 5 C py 229 1.405807 9 C py
Vector 55 Occ=0.000000D+00 E=-4.705899D-03
MO Center= -2.6D-01, -7.9D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.946627 7 C s 411 3.624372 17 H s
258 3.318849 10 C py 229 -2.289001 9 C py
391 -1.821562 15 H s 43 -1.792384 2 N s
227 -1.687717 9 C s 111 -1.292780 5 C s
114 -1.253770 5 C pz 257 -1.199350 10 C px
Vector 56 Occ=0.000000D+00 E= 9.401452D-03
MO Center= -2.1D-01, -2.5D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.151911 9 C s 285 -3.974561 11 N s
111 -3.309263 5 C s 43 -3.273665 2 N s
142 -2.141758 6 C py 114 -1.948663 5 C pz
256 1.882773 10 C s 411 -1.841314 17 H s
200 1.785501 8 C py 172 -1.647892 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.243299D-02
MO Center= -9.2D-01, 2.6D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.525071 16 H s 391 -4.234313 15 H s
171 -4.037195 7 C py 169 2.645750 7 C s
229 -2.448499 9 C py 142 2.205431 6 C py
111 -2.021308 5 C s 141 -1.963366 6 C px
43 1.941610 2 N s 170 1.724909 7 C px
Vector 58 Occ=0.000000D+00 E= 3.038173D-02
MO Center= -8.2D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.870489 9 C px 257 -0.771049 10 C px
141 -0.641630 6 C px 230 -0.587047 9 C pz
314 0.566726 12 O s 343 -0.568804 13 O s
199 -0.559150 8 C px 286 -0.526714 11 N px
259 0.505560 10 C pz 143 0.470831 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.605072D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.440138 9 C s 111 -3.805621 5 C s
391 3.604282 15 H s 230 3.316117 9 C pz
228 2.763010 9 C px 285 -2.756730 11 N s
200 2.580455 8 C py 114 2.307211 5 C pz
142 -2.221567 6 C py 401 -2.183161 16 H s
Vector 60 Occ=0.000000D+00 E= 5.141002D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.940759 7 C px 172 -0.763424 7 C pz
257 -0.691262 10 C px 141 -0.470369 6 C px
259 0.472221 10 C pz 171 0.372858 7 C py
143 0.364233 6 C pz 112 0.356824 5 C px
228 0.347629 9 C px 195 -0.332414 8 C px
Vector 61 Occ=0.000000D+00 E= 5.756080D-02
MO Center= -5.7D-01, -2.9D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.075390 5 C s 169 -8.985381 7 C s
227 -5.231218 9 C s 142 4.697934 6 C py
43 -4.129292 2 N s 411 -3.646873 17 H s
143 3.068041 6 C pz 258 -3.026553 10 C py
172 2.557164 7 C pz 257 2.407678 10 C px
Vector 62 Occ=0.000000D+00 E= 6.708093D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.209395 13 O s 314 -1.008263 12 O s
141 -0.933230 6 C px 257 0.787281 10 C px
143 0.700664 6 C pz 286 0.699646 11 N px
259 -0.534746 10 C pz 201 -0.497171 8 C pz
288 -0.498936 11 N pz 199 0.476310 8 C px
Vector 63 Occ=0.000000D+00 E= 7.017062D-02
MO Center= 2.9D-01, 2.7D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.467994 7 C s 111 5.151495 5 C s
285 -4.205522 11 N s 142 3.442647 6 C py
14 2.142232 1 O s 45 2.054682 2 N py
201 -1.944403 8 C pz 227 -1.883619 9 C s
401 1.856424 16 H s 314 1.833771 12 O s
Vector 64 Occ=0.000000D+00 E= 7.487080D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.260928 5 C s 43 8.283214 2 N s
142 5.455358 6 C py 227 -5.324176 9 C s
169 -5.205525 7 C s 114 5.138750 5 C pz
172 4.624310 7 C pz 72 -3.863150 3 O s
391 -3.678360 15 H s 401 -3.394227 16 H s
Vector 65 Occ=0.000000D+00 E= 7.917934D-02
MO Center= -6.1D-01, 4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.267807 5 C px 114 -1.675299 5 C pz
141 -1.044221 6 C px 257 -0.983426 10 C px
113 0.902958 5 C py 143 0.839692 6 C pz
199 -0.805337 8 C px 142 -0.645667 6 C py
44 -0.624510 2 N px 201 0.623256 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.093664D-02
MO Center= -6.2D-02, -3.3D-03, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.229592 5 C s 142 5.902332 6 C py
169 -5.700326 7 C s 227 -5.287573 9 C s
228 3.423629 9 C px 172 3.285398 7 C pz
230 3.146148 9 C pz 43 -2.680774 2 N s
200 -2.685355 8 C py 391 -2.620227 15 H s
Vector 67 Occ=0.000000D+00 E= 8.540721D-02
MO Center= -1.3D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.698487 5 C s 169 -6.853158 7 C s
171 4.665853 7 C py 401 -4.397916 16 H s
229 4.282971 9 C py 258 -4.039249 10 C py
72 3.958259 3 O s 113 3.851665 5 C py
411 -2.539517 17 H s 257 2.516936 10 C px
Vector 68 Occ=0.000000D+00 E= 8.733437D-02
MO Center= -6.3D-01, 9.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.376818 5 C s 169 -6.206923 7 C s
171 3.277432 7 C py 43 -3.180941 2 N s
113 2.918316 5 C py 257 2.814752 10 C px
172 2.733038 7 C pz 259 2.445172 10 C pz
258 -2.338432 10 C py 391 -2.309140 15 H s
Vector 69 Occ=0.000000D+00 E= 1.013191D-01
MO Center= 3.3D-02, -1.2D+00, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.751511 5 C s 169 -17.650076 7 C s
258 -9.475040 10 C py 411 -9.313059 17 H s
143 5.527539 6 C pz 257 4.872541 10 C px
229 4.335881 9 C py 142 3.639584 6 C py
198 3.123611 8 C s 227 -2.933743 9 C s
Vector 70 Occ=0.000000D+00 E= 1.019229D-01
MO Center= -1.7D-01, 3.5D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.110119 5 C s 227 -20.977622 9 C s
285 11.140982 11 N s 230 -9.391387 9 C pz
200 -8.032004 8 C py 228 -8.036178 9 C px
142 7.336176 6 C py 259 6.999718 10 C pz
199 6.076528 8 C px 257 5.989045 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079177D-01
MO Center= 5.9D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.075153 5 C px 257 -2.347868 10 C px
114 -2.183509 5 C pz 259 2.154430 10 C pz
343 -1.972799 13 O s 314 1.869199 12 O s
111 1.828680 5 C s 286 -1.822842 11 N px
258 -1.595309 10 C py 143 1.493221 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.119039D-01
MO Center= -4.0D-01, 3.2D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.862619 2 N s 169 -5.443510 7 C s
227 5.212909 9 C s 258 -4.996178 10 C py
411 -4.572824 17 H s 14 -4.199939 1 O s
401 3.599710 16 H s 230 3.203429 9 C pz
142 -3.157145 6 C py 199 -2.990035 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140267D-01
MO Center= 5.0D-01, 6.1D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.799122 12 O s 343 -3.761089 13 O s
286 -2.616368 11 N px 288 1.913771 11 N pz
141 -1.803686 6 C px 170 1.732135 7 C px
143 1.286973 6 C pz 287 -1.270914 11 N py
172 -1.223104 7 C pz 315 -1.147986 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221766D-01
MO Center= -2.9D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.960625 5 C s 169 -9.762118 7 C s
171 -9.721489 7 C py 142 8.680418 6 C py
401 7.860714 16 H s 285 -6.552417 11 N s
43 -5.520534 2 N s 229 -5.422720 9 C py
228 4.616970 9 C px 391 -4.532425 15 H s
Vector 75 Occ=0.000000D+00 E= 1.235420D-01
MO Center= 2.3D-02, 4.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.800589 9 C px 343 -4.822405 13 O s
314 4.673930 12 O s 286 -4.529146 11 N px
230 -3.750504 9 C pz 288 3.333497 11 N pz
199 -2.440315 8 C px 229 2.260122 9 C py
287 -2.167699 11 N py 201 2.041387 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.305169D-01
MO Center= -9.0D-01, 1.5D+00, -3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.483321 7 C s 111 -16.706238 5 C s
391 -9.730575 15 H s 171 -8.466647 7 C py
200 -8.108277 8 C py 227 -8.126866 9 C s
143 -7.698081 6 C pz 401 7.678192 16 H s
141 -6.808714 6 C px 229 -6.758340 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439360D-01
MO Center= -1.5D-01, 7.5D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.944251 7 C s 227 -19.848511 9 C s
200 -15.306145 8 C py 43 -12.878544 2 N s
114 -9.254441 5 C pz 199 7.955008 8 C px
229 -7.719670 9 C py 170 6.589849 7 C px
230 -6.020873 9 C pz 172 5.553374 7 C pz
Vector 78 Occ=0.000000D+00 E= 1.479846D-01
MO Center= 8.8D-02, 2.9D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.375598 7 C s 227 -18.378183 9 C s
111 -15.210362 5 C s 200 -10.960184 8 C py
199 10.106213 8 C px 229 -9.835456 9 C py
230 -9.682644 9 C pz 201 7.483079 8 C pz
171 -5.172843 7 C py 258 5.098056 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511643D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.588488 8 C px 228 -5.232453 9 C px
170 -4.609168 7 C px 257 4.493745 10 C px
112 -4.470566 5 C px 141 4.411782 6 C px
172 3.697988 7 C pz 143 -3.596033 6 C pz
201 -3.536637 8 C pz 259 -3.532173 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.514753D-01
MO Center= -1.6D-01, -3.0D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.397648 5 C s 43 -16.808840 2 N s
169 -16.169793 7 C s 143 8.068566 6 C pz
142 5.951471 6 C py 285 -5.312480 11 N s
14 5.190009 1 O s 114 -5.108792 5 C pz
259 4.710903 10 C pz 227 -4.147637 9 C s
Vector 81 Occ=0.000000D+00 E= 1.608568D-01
MO Center= -2.5D-01, 2.4D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.393305 9 C s 111 -27.055707 5 C s
200 21.237257 8 C py 172 -14.977322 7 C pz
199 -11.657039 8 C px 230 10.742141 9 C pz
169 -10.059678 7 C s 170 -10.061304 7 C px
285 -8.176979 11 N s 142 -7.419510 6 C py
Vector 82 Occ=0.000000D+00 E= 1.660627D-01
MO Center= 6.2D-02, 4.0D-02, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.158815 7 C s 111 17.151744 5 C s
285 -11.955536 11 N s 230 8.875814 9 C pz
227 7.841622 9 C s 113 6.236560 5 C py
200 6.077722 8 C py 171 5.792880 7 C py
228 5.813221 9 C px 45 -5.129539 2 N py
Vector 83 Occ=0.000000D+00 E= 1.728100D-01
MO Center= -4.3D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.139165 5 C s 314 -4.465481 12 O s
227 -3.989677 9 C s 343 4.006129 13 O s
286 3.852077 11 N px 228 -3.227371 9 C px
288 -3.067938 11 N pz 112 2.951006 5 C px
230 2.855576 9 C pz 172 2.412431 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762672D-01
MO Center= 2.5D-01, 5.6D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.445179 9 C s 169 -24.102811 7 C s
200 16.475353 8 C py 229 15.244834 9 C py
172 -13.514894 7 C pz 170 -13.014412 7 C px
111 -11.460115 5 C s 142 -10.080475 6 C py
140 -7.502769 6 C s 43 7.362732 2 N s
Vector 85 Occ=0.000000D+00 E= 1.770910D-01
MO Center= -6.4D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.516477 5 C s 169 -40.519816 7 C s
227 -24.150554 9 C s 142 20.150292 6 C py
172 12.651133 7 C pz 114 12.258990 5 C pz
143 10.222224 6 C pz 170 8.452901 7 C px
230 8.324382 9 C pz 113 8.068047 5 C py
Vector 86 Occ=0.000000D+00 E= 1.864112D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.899404 7 C s 227 -19.571284 9 C s
200 -11.284532 8 C py 230 -10.750933 9 C pz
199 8.370660 8 C px 142 6.586476 6 C py
229 -6.500335 9 C py 170 6.127636 7 C px
228 -5.455411 9 C px 172 5.348095 7 C pz
Vector 87 Occ=0.000000D+00 E= 1.982197D-01
MO Center= -5.1D-01, -5.6D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.920395 11 N s 227 7.750246 9 C s
229 6.984842 9 C py 230 -5.417088 9 C pz
112 -4.816907 5 C px 170 -4.498836 7 C px
111 -4.472964 5 C s 169 -4.105858 7 C s
172 -3.931937 7 C pz 343 -3.938765 13 O s
Vector 88 Occ=0.000000D+00 E= 1.985187D-01
MO Center= 2.6D-01, 4.0D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.139052 9 C s 285 15.803405 11 N s
229 11.936708 9 C py 169 -11.824113 7 C s
200 10.677403 8 C py 228 -10.212164 9 C px
172 -9.777514 7 C pz 170 -8.545287 7 C px
111 -8.499787 5 C s 43 -7.154357 2 N s
Vector 89 Occ=0.000000D+00 E= 2.057015D-01
MO Center= -3.6D-01, 6.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 25.085789 9 C s 169 -18.285503 7 C s
200 14.099015 8 C py 172 -13.590856 7 C pz
229 11.496901 9 C py 170 -10.292245 7 C px
43 -9.958799 2 N s 111 -8.136490 5 C s
142 -7.875988 6 C py 140 -7.670415 6 C s
Vector 90 Occ=0.000000D+00 E= 2.204715D-01
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.277808 5 C s 169 -23.427623 7 C s
43 -13.679970 2 N s 142 10.572472 6 C py
258 -6.850704 10 C py 285 -6.778883 11 N s
391 -5.963519 15 H s 230 5.289219 9 C pz
201 -5.253007 8 C pz 411 -5.085628 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283327D-01
MO Center= 2.7D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.241365 5 C s 227 -14.354168 9 C s
43 -11.539116 2 N s 200 -7.629376 8 C py
285 -7.500869 11 N s 172 7.229368 7 C pz
140 6.452825 6 C s 142 6.392404 6 C py
170 6.214776 7 C px 229 -6.216580 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356036D-01
MO Center= 6.5D-02, -2.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.963236 9 C s 111 -17.293406 5 C s
285 -9.503073 11 N s 43 8.852791 2 N s
230 8.562660 9 C pz 259 -7.206903 10 C pz
228 6.157371 9 C px 200 5.881432 8 C py
142 -5.772112 6 C py 170 -5.213290 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394830D-01
MO Center= 1.8D-01, -3.2D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.417727 5 C s 169 -5.091563 7 C s
44 -3.199720 2 N px 200 2.603934 8 C py
201 -2.239064 8 C pz 230 2.206437 9 C pz
142 2.068102 6 C py 286 -1.738913 11 N px
172 1.460290 7 C pz 15 1.426274 1 O px
Vector 94 Occ=0.000000D+00 E= 2.482009D-01
MO Center= -7.9D-01, 5.5D-01, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.967130 5 C s 169 -46.908964 7 C s
142 22.667357 6 C py 227 -15.289517 9 C s
230 14.050203 9 C pz 143 12.749402 6 C pz
228 11.637692 9 C px 172 9.745499 7 C pz
114 8.789902 5 C pz 170 7.799611 7 C px
Vector 95 Occ=0.000000D+00 E= 2.516832D-01
MO Center= 4.7D-01, -5.0D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.971846 5 C s 169 -16.743691 7 C s
227 -12.450721 9 C s 142 9.007435 6 C py
143 6.888141 6 C pz 170 5.837272 7 C px
172 4.687125 7 C pz 44 -4.143576 2 N px
257 4.135992 10 C px 230 3.390432 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.590984D-01
MO Center= -8.4D-01, 2.7D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.152505 7 C s 43 -9.873639 2 N s
111 -8.537491 5 C s 258 7.679819 10 C py
114 -7.150888 5 C pz 285 -6.376737 11 N s
14 6.200415 1 O s 401 -5.889935 16 H s
229 -5.261146 9 C py 171 5.032582 7 C py
Vector 97 Occ=0.000000D+00 E= 2.611146D-01
MO Center= 2.7D-01, 6.2D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.954486 5 C s 227 -43.713681 9 C s
169 -19.255650 7 C s 200 -19.100312 8 C py
172 17.833752 7 C pz 142 16.860173 6 C py
143 13.286364 6 C pz 259 11.412496 10 C pz
257 10.821351 10 C px 170 9.839110 7 C px
Vector 98 Occ=0.000000D+00 E= 2.656701D-01
MO Center= 9.6D-01, -1.0D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.310705 11 N px 343 5.762069 13 O s
314 -5.688658 12 O s 112 5.329904 5 C px
288 -5.302068 11 N pz 257 -3.728822 10 C px
287 3.463889 11 N py 44 -3.180742 2 N px
170 2.690483 7 C px 114 -2.533824 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.698131D-01
MO Center= -3.3D-01, -1.9D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -22.551085 9 C s 111 21.243210 5 C s
171 -9.087676 7 C py 142 8.130696 6 C py
170 8.071503 7 C px 143 7.392267 6 C pz
200 -6.752921 8 C py 257 6.709784 10 C px
229 -6.655874 9 C py 401 6.206650 16 H s
Vector 100 Occ=0.000000D+00 E= 2.764567D-01
MO Center= -4.2D-01, 1.9D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.813668 7 C s 227 -33.743287 9 C s
111 -22.217782 5 C s 200 -20.655120 8 C py
229 -18.510830 9 C py 171 -16.364621 7 C py
170 14.764297 7 C px 258 13.687058 10 C py
199 13.588614 8 C px 142 12.839269 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805108D-01
MO Center= 5.7D-01, 1.6D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.787007 9 C s 111 -25.479827 5 C s
200 17.695512 8 C py 285 -15.716340 11 N s
230 15.419719 9 C pz 199 -12.700459 8 C px
172 -12.108024 7 C pz 228 12.113446 9 C px
169 -11.170880 7 C s 170 -8.207214 7 C px
Vector 102 Occ=0.000000D+00 E= 2.863204D-01
MO Center= 5.5D-01, -7.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.083258 11 N s 114 -10.570238 5 C pz
43 -8.014177 2 N s 46 6.512023 2 N pz
112 -6.195436 5 C px 259 5.110762 10 C pz
44 4.978135 2 N px 140 -4.995434 6 C s
172 -4.778859 7 C pz 230 -4.704756 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.926732D-01
MO Center= 3.4D-01, -9.1D-02, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.083150 5 C s 114 9.008692 5 C pz
230 8.080856 9 C pz 285 8.073599 11 N s
172 7.187297 7 C pz 171 6.854086 7 C py
113 6.262979 5 C py 223 -6.004256 9 C s
259 -5.974835 10 C pz 227 -5.917393 9 C s
Vector 104 Occ=0.000000D+00 E= 3.003393D-01
MO Center= 7.5D-01, -3.7D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -5.102752 5 C pz 112 5.065958 5 C px
44 -3.455520 2 N px 46 3.129848 2 N pz
141 -2.479996 6 C px 259 2.259767 10 C pz
143 1.979389 6 C pz 113 1.960979 5 C py
169 1.927601 7 C s 201 1.891236 8 C pz
Vector 105 Occ=0.000000D+00 E= 3.088084D-01
MO Center= -3.5D-01, 7.1D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.711168 5 C s 227 -27.295226 9 C s
142 17.741542 6 C py 172 15.181850 7 C pz
169 -14.317978 7 C s 170 11.811716 7 C px
200 -7.418886 8 C py 259 5.984499 10 C pz
194 5.655425 8 C s 140 5.589894 6 C s
Vector 106 Occ=0.000000D+00 E= 3.097983D-01
MO Center= -3.7D-01, 5.7D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 36.417610 7 C s 227 -22.465218 9 C s
230 -18.622902 9 C pz 200 -18.023770 8 C py
111 -15.589351 5 C s 199 12.964832 8 C px
228 -11.105868 9 C px 259 8.764994 10 C pz
114 -8.448936 5 C pz 45 -8.110775 2 N py
Vector 107 Occ=0.000000D+00 E= 3.118201D-01
MO Center= 1.1D+00, -1.5D-01, 1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.100253 7 C s 111 -6.228739 5 C s
199 5.780580 8 C px 227 -5.598456 9 C s
228 -4.853428 9 C px 114 -4.207995 5 C pz
230 -3.974607 9 C pz 200 -3.782054 8 C py
229 -2.904457 9 C py 259 2.884104 10 C pz
Vector 108 Occ=0.000000D+00 E= 3.236081D-01
MO Center= 1.2D+00, 5.3D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.967314 9 C pz 314 -6.407704 12 O s
343 6.192238 13 O s 228 -6.108448 9 C px
286 5.749811 11 N px 201 -4.368012 8 C pz
288 -4.286608 11 N pz 199 3.597178 8 C px
200 3.582128 8 C py 227 3.109471 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349361D-01
MO Center= 7.8D-01, 3.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.206311 7 C s 111 17.146856 5 C s
114 8.216112 5 C pz 200 6.754925 8 C py
46 -5.801132 2 N pz 72 -4.947777 3 O s
44 -4.694485 2 N px 112 4.360206 5 C px
113 4.136410 5 C py 285 -4.131574 11 N s
Vector 110 Occ=0.000000D+00 E= 3.413193D-01
MO Center= -8.0D-02, 6.4D-02, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.713163 5 C s 169 -24.853883 7 C s
229 13.072052 9 C py 258 -11.554525 10 C py
171 10.512294 7 C py 72 -9.534633 3 O s
43 8.130474 2 N s 114 5.707463 5 C pz
401 -5.662604 16 H s 411 -5.445903 17 H s
Vector 111 Occ=0.000000D+00 E= 3.468116D-01
MO Center= 1.5D-02, 9.6D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.038956 5 C s 142 8.966822 6 C py
114 -7.954388 5 C pz 169 -7.529877 7 C s
257 6.864994 10 C px 198 6.339059 8 C s
391 -6.350009 15 H s 259 6.145956 10 C pz
229 6.055343 9 C py 171 -5.830328 7 C py
Vector 112 Occ=0.000000D+00 E= 3.618990D-01
MO Center= 1.1D-01, 8.8D-01, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.595314 10 C pz 228 -10.256911 9 C px
169 -10.029855 7 C s 43 9.577335 2 N s
230 -9.428468 9 C pz 111 9.133407 5 C s
257 7.700106 10 C px 229 7.146767 9 C py
171 5.883888 7 C py 285 5.905081 11 N s
Vector 113 Occ=0.000000D+00 E= 3.676173D-01
MO Center= -5.5D-01, 3.3D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.089748 5 C s 227 -16.830117 9 C s
43 8.454815 2 N s 285 7.561494 11 N s
14 -6.778286 1 O s 45 -6.093370 2 N py
72 -6.123286 3 O s 169 -5.875449 7 C s
142 5.764718 6 C py 143 5.560089 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.780919D-01
MO Center= -4.1D-01, 1.0D+00, -9.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.087817 9 C s 111 -14.576699 5 C s
200 11.733999 8 C py 172 -9.434838 7 C pz
169 -9.142286 7 C s 285 8.280604 11 N s
140 -7.759518 6 C s 229 7.448477 9 C py
170 -7.305884 7 C px 142 -6.904259 6 C py
Vector 115 Occ=0.000000D+00 E= 3.851183D-01
MO Center= -1.2D+00, 8.7D-04, -1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.827899 5 C s 169 -44.007302 7 C s
43 -26.741870 2 N s 72 18.868473 3 O s
285 15.448807 11 N s 142 14.463581 6 C py
229 10.856661 9 C py 227 -10.329955 9 C s
257 8.967019 10 C px 198 8.579813 8 C s
Vector 116 Occ=0.000000D+00 E= 3.901798D-01
MO Center= 4.8D-01, -2.8D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 54.183091 9 C s 111 -37.607900 5 C s
200 26.466184 8 C py 43 19.565563 2 N s
142 -18.264058 6 C py 172 -17.637755 7 C pz
170 -16.286866 7 C px 199 -14.694172 8 C px
169 -13.471210 7 C s 14 -12.683312 1 O s
Vector 117 Occ=0.000000D+00 E= 3.997542D-01
MO Center= 1.0D+00, -2.3D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.703531 7 C s 230 -19.278393 9 C pz
227 -15.566390 9 C s 228 -13.153504 9 C px
111 -11.555000 5 C s 287 -9.578164 11 N py
372 9.563869 14 O s 199 8.078007 8 C px
200 -7.121588 8 C py 201 6.917831 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123017D-01
MO Center= 1.1D+00, -9.6D-01, 9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.358434 11 N s 111 -34.507198 5 C s
169 14.621990 7 C s 343 -12.676295 13 O s
314 -12.572404 12 O s 227 12.299488 9 C s
228 -11.661101 9 C px 229 11.173450 9 C py
172 -9.869388 7 C pz 140 -9.412632 6 C s
Vector 119 Occ=0.000000D+00 E= 4.254311D-01
MO Center= -4.1D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.425372 5 C s 285 -19.969808 11 N s
169 -16.971024 7 C s 252 11.255332 10 C s
72 9.753776 3 O s 227 -9.559901 9 C s
136 9.350617 6 C s 143 8.509265 6 C pz
230 8.224597 9 C pz 43 -7.974602 2 N s
Vector 120 Occ=0.000000D+00 E= 4.316095D-01
MO Center= 3.4D-01, 3.0D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.540379 13 O s 314 9.652836 12 O s
111 -6.859279 5 C s 286 -6.780754 11 N px
288 5.320993 11 N pz 230 -4.316415 9 C pz
169 4.175885 7 C s 287 -3.823584 11 N py
43 3.055564 2 N s 142 -2.197403 6 C py
Vector 121 Occ=0.000000D+00 E= 4.376105D-01
MO Center= -9.5D-01, -8.6D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.644849 1 O s 111 24.556890 5 C s
43 -20.590864 2 N s 45 19.386282 2 N py
72 -16.061321 3 O s 142 13.483243 6 C py
227 -11.203024 9 C s 285 -11.183234 11 N s
44 -9.135429 2 N px 143 8.165355 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.418324D-01
MO Center= -2.5D-01, 6.9D-01, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.256596 5 C s 169 -30.706744 7 C s
285 -15.895897 11 N s 230 14.199591 9 C pz
72 10.716291 3 O s 228 10.722084 9 C px
142 10.433243 6 C py 43 -8.591173 2 N s
223 7.532213 9 C s 194 7.206036 8 C s
Vector 123 Occ=0.000000D+00 E= 4.516320D-01
MO Center= 6.4D-01, -1.3D-02, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.802717 13 O s 314 15.691458 12 O s
286 -10.488129 11 N px 288 7.801669 11 N pz
287 -4.901208 11 N py 112 -3.367443 5 C px
111 -3.315324 5 C s 169 2.819055 7 C s
315 -2.699949 12 O px 346 2.326086 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.635491D-01
MO Center= -8.4D-01, 7.2D-01, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.886687 7 C s 111 -8.765171 5 C s
227 -7.053314 9 C s 200 -6.380509 8 C py
230 -5.715866 9 C pz 90 -5.620590 4 H s
199 4.663040 8 C px 223 4.462562 9 C s
228 -3.795234 9 C px 143 -3.758434 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.641509D-01
MO Center= -2.4D-01, 6.4D-01, 3.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.905053 13 O s 314 8.680895 12 O s
286 -5.508239 11 N px 288 3.832540 11 N pz
287 -2.574831 11 N py 315 -1.402259 12 O px
257 1.345850 10 C px 199 1.284454 8 C px
346 1.249400 13 O pz 228 -1.173845 9 C px
Vector 126 Occ=0.000000D+00 E= 4.886956D-01
MO Center= -1.9D-01, 4.7D-01, 2.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.341922 7 C s 111 23.709635 5 C s
285 -9.236310 11 N s 165 8.749329 7 C s
230 7.540896 9 C pz 43 -7.141091 2 N s
252 5.820268 10 C s 229 5.432470 9 C py
72 5.337441 3 O s 142 5.080975 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946217D-01
MO Center= 8.4D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.624163 13 O s 111 3.424455 5 C s
286 3.309193 11 N px 314 -3.282589 12 O s
169 -3.182369 7 C s 230 2.544924 9 C pz
288 -2.164013 11 N pz 257 1.820939 10 C px
114 1.639095 5 C pz 287 1.591755 11 N py
Vector 128 Occ=0.000000D+00 E= 5.064076D-01
MO Center= -3.3D-01, 5.5D-02, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 24.930403 7 C s 285 19.184485 11 N s
111 -15.000041 5 C s 43 -14.858303 2 N s
230 -10.081885 9 C pz 227 -9.587608 9 C s
200 -9.285264 8 C py 223 -9.049121 9 C s
114 -8.130019 5 C pz 107 7.607697 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079827D-01
MO Center= -3.5D-01, 8.2D-01, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.196166 9 C s 169 -28.424759 7 C s
200 22.396883 8 C py 199 -13.718190 8 C px
230 13.581607 9 C pz 172 -13.460276 7 C pz
170 -10.530203 7 C px 111 -9.033474 5 C s
229 9.065916 9 C py 285 -6.876801 11 N s
Vector 130 Occ=0.000000D+00 E= 5.160876D-01
MO Center= -6.6D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.649264 11 N s 169 6.406030 7 C s
43 -5.485874 2 N s 111 -5.267318 5 C s
107 3.304197 5 C s 228 -3.122062 9 C px
343 -2.991049 13 O s 199 2.654870 8 C px
223 -2.380348 9 C s 114 -2.341980 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297868D-01
MO Center= -2.5D-01, 6.8D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.567818 5 C s 227 -11.117285 9 C s
285 8.992184 11 N s 223 8.149282 9 C s
72 7.902944 3 O s 136 7.524878 6 C s
43 -6.821256 2 N s 169 -6.840719 7 C s
228 -6.348994 9 C px 230 -6.050972 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315096D-01
MO Center= -3.6D-01, 7.9D-01, 8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.815262 5 C s 169 -8.800802 7 C s
107 -7.332458 5 C s 136 5.521382 6 C s
223 5.220956 9 C s 229 5.216600 9 C py
72 5.078215 3 O s 257 4.623269 10 C px
194 -4.287303 8 C s 44 4.258677 2 N px
Vector 133 Occ=0.000000D+00 E= 5.390323D-01
MO Center= -4.3D-01, 1.6D-01, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.963066 9 C s 169 -13.930171 7 C s
229 10.036844 9 C py 223 -9.715242 9 C s
200 9.314743 8 C py 171 8.837929 7 C py
170 -8.268436 7 C px 107 -8.226004 5 C s
142 -7.527338 6 C py 44 6.545096 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491155D-01
MO Center= -4.8D-02, 8.5D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.996662 2 N s 111 5.838027 5 C s
72 -4.073058 3 O s 227 -3.563088 9 C s
114 3.473538 5 C pz 142 3.058408 6 C py
169 -2.855006 7 C s 172 2.411213 7 C pz
46 -2.225070 2 N pz 112 2.146516 5 C px
Vector 135 Occ=0.000000D+00 E= 5.508772D-01
MO Center= -2.2D-01, 5.6D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.743048 2 N s 72 -12.332505 3 O s
111 12.033593 5 C s 114 9.714661 5 C pz
227 -8.920224 9 C s 44 -6.836448 2 N px
142 6.802927 6 C py 285 6.320900 11 N s
46 -6.214545 2 N pz 112 5.870702 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750412D-01
MO Center= -8.9D-02, 3.6D-01, -2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.443461 2 N s 107 -8.778847 5 C s
285 6.745324 11 N s 72 -6.513543 3 O s
194 -5.758631 8 C s 165 5.270451 7 C s
45 4.047397 2 N py 136 3.708096 6 C s
227 -3.722719 9 C s 343 -3.487678 13 O s
Vector 137 Occ=0.000000D+00 E= 5.767865D-01
MO Center= -4.6D-01, 2.8D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.707486 2 N s 107 -12.935850 5 C s
72 -10.468150 3 O s 285 10.393032 11 N s
165 7.188265 7 C s 194 -7.002429 8 C s
227 -6.241071 9 C s 45 5.872245 2 N py
142 5.773706 6 C py 136 5.619851 6 C s
Vector 138 Occ=0.000000D+00 E= 5.809290D-01
MO Center= -7.0D-01, 7.4D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.694236 2 N s 107 -3.663977 5 C s
72 -2.865979 3 O s 285 2.737221 11 N s
142 2.140230 6 C py 44 -1.915880 2 N px
165 1.873149 7 C s 314 -1.850637 12 O s
114 1.828426 5 C pz 172 1.790114 7 C pz
Vector 139 Occ=0.000000D+00 E= 6.013702D-01
MO Center= -8.3D-01, 5.4D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.954625 9 C s 200 15.156612 8 C py
169 -15.014716 7 C s 111 -14.733653 5 C s
172 -12.676336 7 C pz 252 11.010082 10 C s
142 -10.504896 6 C py 230 10.533328 9 C pz
258 -10.159495 10 C py 199 -9.298050 8 C px
Vector 140 Occ=0.000000D+00 E= 6.124089D-01
MO Center= -5.7D-02, 9.8D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.420305 8 C s 43 11.918989 2 N s
111 11.924262 5 C s 227 -11.793228 9 C s
142 10.151765 6 C py 165 -9.365751 7 C s
285 -8.151093 11 N s 170 7.546207 7 C px
72 -7.035205 3 O s 172 6.640240 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.322070D-01
MO Center= -1.5D+00, 2.7D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.678401 12 O s 343 -3.383560 13 O s
286 -2.624905 11 N px 228 2.604658 9 C px
288 1.840498 11 N pz 230 -1.402064 9 C pz
287 -1.210805 11 N py 257 -1.158941 10 C px
199 -1.064401 8 C px 194 0.859155 8 C s
Vector 142 Occ=0.000000D+00 E= 6.339106D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.637431 7 C s 171 -16.730165 7 C py
227 -11.625424 9 C s 229 -11.503189 9 C py
142 10.414257 6 C py 111 -10.320948 5 C s
165 -9.031532 7 C s 170 8.719937 7 C px
401 8.110828 16 H s 113 -7.840993 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371283D-01
MO Center= 1.7D-01, 5.6D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.155760 7 C s 111 -7.148731 5 C s
227 -6.902539 9 C s 171 -5.882530 7 C py
229 -4.456453 9 C py 230 -4.320036 9 C pz
194 -4.178448 8 C s 200 -4.094522 8 C py
199 3.824719 8 C px 113 -3.664223 5 C py
Vector 144 Occ=0.000000D+00 E= 6.384690D-01
MO Center= -8.4D-03, 7.0D-01, 6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.937949 7 C s 111 -15.284465 5 C s
227 -13.909909 9 C s 230 -11.883305 9 C pz
200 -11.069234 8 C py 194 -10.488066 8 C s
199 8.435707 8 C px 285 -6.507950 11 N s
229 -6.420454 9 C py 252 -6.341629 10 C s
Vector 145 Occ=0.000000D+00 E= 6.539774D-01
MO Center= -4.0D-01, -4.8D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.841550 11 N s 252 -8.641657 10 C s
136 8.136548 6 C s 281 -7.486459 11 N s
200 4.038281 8 C py 227 3.916877 9 C s
109 -3.623524 5 C py 39 3.604510 2 N s
14 -3.564222 1 O s 194 -3.457636 8 C s
Vector 146 Occ=0.000000D+00 E= 6.739815D-01
MO Center= -3.1D-01, 1.3D-01, 2.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.369612 5 C s 169 -17.839515 7 C s
227 -14.789760 9 C s 107 12.967192 5 C s
142 10.820563 6 C py 43 -9.468255 2 N s
172 7.905472 7 C pz 165 7.069739 7 C s
258 -6.112202 10 C py 170 5.099686 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762285D-01
MO Center= -4.9D-03, 3.3D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.329319 5 C s 169 -16.567511 7 C s
227 -15.339278 9 C s 107 12.669240 5 C s
142 11.001997 6 C py 43 -8.993136 2 N s
172 8.011396 7 C pz 165 7.934430 7 C s
170 5.696335 7 C px 258 -5.645532 10 C py
Vector 148 Occ=0.000000D+00 E= 6.852634D-01
MO Center= -9.3D-01, 1.0D+00, -6.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.889116 7 C s 165 12.635227 7 C s
227 -11.104650 9 C s 223 -10.360966 9 C s
136 -10.295777 6 C s 200 -6.908615 8 C py
252 6.877559 10 C s 107 -6.550958 5 C s
229 -6.309633 9 C py 168 -5.829854 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.932597D-01
MO Center= -7.7D-01, 3.1D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.405039 5 C s 227 -12.955480 9 C s
14 -10.480540 1 O s 169 -10.067435 7 C s
257 8.982693 10 C px 45 -8.627965 2 N py
259 8.518534 10 C pz 107 8.326214 5 C s
172 7.766971 7 C pz 223 7.212900 9 C s
Vector 150 Occ=0.000000D+00 E= 7.120993D-01
MO Center= -3.6D-01, 1.8D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.616355 9 C s 252 -12.162651 10 C s
136 -10.827121 6 C s 194 -9.303135 8 C s
165 8.992599 7 C s 39 5.935167 2 N s
111 -5.519874 5 C s 43 4.436082 2 N s
226 -4.298703 9 C pz 255 -4.186995 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.190315D-01
MO Center= -5.2D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.277104 2 N pz 112 1.213674 5 C px
228 -1.171819 9 C px 282 -1.096903 11 N px
111 -1.084449 5 C s 114 -1.072756 5 C pz
224 0.996315 9 C px 39 -0.969730 2 N s
44 -0.957639 2 N px 284 0.902259 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.252367D-01
MO Center= -4.6D-01, -2.2D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.418413 5 C s 252 18.963299 10 C s
169 -17.087490 7 C s 227 -15.067643 9 C s
142 9.794643 6 C py 39 8.769599 2 N s
223 -7.513423 9 C s 72 -7.250660 3 O s
143 7.067425 6 C pz 136 7.007249 6 C s
Vector 153 Occ=0.000000D+00 E= 7.551957D-01
MO Center= 4.6D-01, -2.0D-01, 4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.647947 9 C py 109 7.150359 5 C py
255 -6.859957 10 C pz 285 6.359125 11 N s
111 6.212891 5 C s 253 -6.047943 10 C px
227 -5.831011 9 C s 226 -5.691156 9 C pz
108 -5.511447 5 C px 194 5.107270 8 C s
Vector 154 Occ=0.000000D+00 E= 7.625459D-01
MO Center= 1.4D-01, 6.0D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.165836 13 O s 314 -1.591807 12 O s
310 1.265087 12 O s 339 -1.111761 13 O s
197 1.021123 8 C pz 226 -1.014905 9 C pz
288 -0.937977 11 N pz 196 -0.896764 8 C py
195 -0.819719 8 C px 166 0.777212 7 C px
Vector 155 Occ=0.000000D+00 E= 7.659531D-01
MO Center= 1.1D-01, -1.4D-01, 3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.445436 9 C s 252 -9.763565 10 C s
136 9.306437 6 C s 109 -9.185458 5 C py
281 8.630525 11 N s 111 7.080217 5 C s
108 5.204433 5 C px 138 -5.103171 6 C py
169 -4.973221 7 C s 285 -4.849321 11 N s
Vector 156 Occ=0.000000D+00 E= 7.731591D-01
MO Center= -1.3D+00, -3.1D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.042399 5 C px 343 2.750882 13 O s
314 -2.709338 12 O s 44 -2.509757 2 N px
114 -2.479708 5 C pz 286 2.338851 11 N px
46 2.069006 2 N pz 40 1.466671 2 N px
113 1.398546 5 C py 111 1.306421 5 C s
Vector 157 Occ=0.000000D+00 E= 7.887003D-01
MO Center= 8.4D-01, -3.8D-01, 9.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.771074 11 N s 111 11.124343 5 C s
252 9.947315 10 C s 107 -8.469573 5 C s
314 -7.459879 12 O s 343 -7.371196 13 O s
226 6.424418 9 C pz 169 -6.280021 7 C s
227 -6.051873 9 C s 43 -5.426919 2 N s
Vector 158 Occ=0.000000D+00 E= 7.997131D-01
MO Center= 4.0D-01, -1.0D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.859446 10 C s 194 10.503113 8 C s
230 8.537728 9 C pz 111 7.506489 5 C s
372 -6.500343 14 O s 228 6.117092 9 C px
169 -6.084680 7 C s 285 -5.492601 11 N s
259 -5.054330 10 C pz 226 -4.992768 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.267892D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.700224 7 C s 111 -8.125751 5 C s
227 -7.958030 9 C s 107 6.453419 5 C s
285 6.187019 11 N s 223 -6.022555 9 C s
196 -5.681636 8 C py 200 -5.250674 8 C py
225 -5.202538 9 C py 229 -4.747324 9 C py
Vector 160 Occ=0.000000D+00 E= 8.514216D-01
MO Center= -1.7D-02, 3.3D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.542625 11 N s 165 5.398841 7 C s
196 -4.137258 8 C py 227 -4.157178 9 C s
223 -3.856182 9 C s 230 -3.699313 9 C pz
228 -3.495363 9 C px 195 3.190460 8 C px
226 -3.053415 9 C pz 197 2.898911 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.538144D-01
MO Center= 1.0D-01, 6.4D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.510201 7 C s 223 -6.934712 9 C s
227 -6.174894 9 C s 285 6.109300 11 N s
196 -5.899197 8 C py 195 5.209627 8 C px
230 -4.954257 9 C pz 225 -4.365605 9 C py
228 -4.060097 9 C px 226 -3.121088 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.724493D-01
MO Center= -1.7D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.594971 11 N px 284 -1.848529 11 N pz
339 1.791545 13 O s 314 -1.777590 12 O s
343 1.785385 13 O s 310 -1.607539 12 O s
137 -1.248985 6 C px 283 1.177723 11 N py
166 1.121718 7 C px 226 1.065609 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.922519D-01
MO Center= -6.2D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.644278 6 C py 167 -5.674658 7 C py
197 5.235174 8 C pz 111 -5.180914 5 C s
136 -4.492249 6 C s 169 4.361454 7 C s
195 4.128349 8 C px 109 4.014083 5 C py
372 -3.765087 14 O s 165 3.680755 7 C s
Vector 164 Occ=0.000000D+00 E= 9.120558D-01
MO Center= 3.2D-01, 4.3D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.706532 9 C s 285 -8.679467 11 N s
111 -5.512294 5 C s 230 4.913207 9 C pz
196 4.780801 8 C py 200 4.666640 8 C py
228 4.595844 9 C px 39 -4.532669 2 N s
109 -3.836606 5 C py 195 -3.187344 8 C px
Vector 165 Occ=0.000000D+00 E= 9.301165D-01
MO Center= -4.3D-01, -3.9D-03, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.752000 9 C s 136 5.165874 6 C s
110 -4.856198 5 C pz 169 -4.818229 7 C s
165 -4.326683 7 C s 43 -4.265561 2 N s
111 4.220943 5 C s 281 4.196318 11 N s
39 -3.905882 2 N s 252 -3.759148 10 C s
Vector 166 Occ=0.000000D+00 E= 9.326508D-01
MO Center= -4.2D-01, 1.2D-01, -5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.913809 9 C s 136 6.019651 6 C s
111 5.216857 5 C s 169 -5.116202 7 C s
43 -4.953953 2 N s 165 -4.798166 7 C s
285 4.482630 11 N s 39 -4.404035 2 N s
281 4.277415 11 N s 109 -4.045637 5 C py
Vector 167 Occ=0.000000D+00 E= 9.499987D-01
MO Center= -1.0D-02, -1.9D-01, -5.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.268437 2 N s 110 2.561345 5 C pz
223 -2.437956 9 C s 194 2.335363 8 C s
43 1.827966 2 N s 72 -1.634845 3 O s
109 1.424191 5 C py 111 -1.238807 5 C s
138 1.151735 6 C py 196 -1.102115 8 C py
Vector 168 Occ=0.000000D+00 E= 9.574125D-01
MO Center= 8.0D-02, 1.2D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.568015 2 N s 165 -9.079006 7 C s
194 8.723761 8 C s 223 -6.326052 9 C s
111 -4.669652 5 C s 136 4.381792 6 C s
110 4.167609 5 C pz 109 4.001803 5 C py
167 3.800366 7 C py 227 3.783471 9 C s
Vector 169 Occ=0.000000D+00 E= 9.813946D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.443616 5 C s 169 -4.058367 7 C s
165 2.081250 7 C s 227 -1.872937 9 C s
143 1.640082 6 C pz 142 1.526235 6 C py
257 1.451103 10 C px 136 -1.419895 6 C s
69 -1.059227 3 O px 197 0.992972 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.842222D-01
MO Center= -1.6D+00, 1.4D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.437113 5 C s 169 -25.770361 7 C s
227 -10.934373 9 C s 142 9.767111 6 C py
143 8.520611 6 C pz 259 5.867831 10 C pz
107 -5.513681 5 C s 257 5.360526 10 C px
165 5.221933 7 C s 72 4.852614 3 O s
Vector 171 Occ=0.000000D+00 E= 9.916509D-01
MO Center= 2.2D-03, 2.7D-01, 2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.022857 5 C s 169 -6.355651 7 C s
72 2.345922 3 O s 143 2.212807 6 C pz
227 -2.095244 9 C s 43 -1.971939 2 N s
314 -1.973402 12 O s 194 1.932907 8 C s
230 1.909435 9 C pz 142 1.883203 6 C py
Vector 172 Occ=0.000000D+00 E= 1.004731D+00
MO Center= 3.3D-01, 1.4D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.800058 5 C s 169 -7.258424 7 C s
197 -6.579196 8 C pz 368 6.121375 14 O s
72 5.946882 3 O s 194 5.927363 8 C s
165 -5.780470 7 C s 196 -5.603393 8 C py
225 -5.296861 9 C py 43 -5.084747 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013755D+00
MO Center= -4.3D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.454867 13 O s 46 -1.416370 2 N pz
11 1.341786 1 O px 44 1.263170 2 N px
111 -1.214233 5 C s 15 -1.118684 1 O px
284 1.096190 11 N pz 339 -1.068633 13 O s
13 -0.978858 1 O pz 112 -0.982792 5 C px
Vector 174 Occ=0.000000D+00 E= 1.024431D+00
MO Center= -4.2D-01, -5.3D-02, -5.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.928290 3 O s 252 -6.975290 10 C s
43 -5.405167 2 N s 254 -4.245420 10 C py
107 4.104541 5 C s 165 -4.089200 7 C s
44 4.048052 2 N px 228 -3.839706 9 C px
230 -3.856185 9 C pz 285 3.596683 11 N s
Vector 175 Occ=0.000000D+00 E= 1.029910D+00
MO Center= 1.2D+00, -1.3D+00, 8.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.076724 11 N s 312 0.995718 12 O py
343 -0.999920 13 O s 259 0.875097 10 C pz
341 -0.861040 13 O py 114 -0.792135 5 C pz
342 -0.780613 13 O pz 339 0.744790 13 O s
230 -0.738436 9 C pz 346 0.734067 13 O pz
Vector 176 Occ=0.000000D+00 E= 1.037800D+00
MO Center= -4.3D-01, 8.9D-01, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.332076 3 O s 43 -1.981686 2 N s
227 -1.772904 9 C s 111 1.701994 5 C s
282 -1.590181 11 N px 314 1.242056 12 O s
310 1.105784 12 O s 168 0.974576 7 C pz
284 0.973928 11 N pz 228 -0.939529 9 C px
Vector 177 Occ=0.000000D+00 E= 1.049093D+00
MO Center= 7.6D-01, 3.4D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.275425 6 C s 111 14.100296 5 C s
227 -13.434023 9 C s 43 -10.296153 2 N s
223 -9.454220 9 C s 252 8.931884 10 C s
107 -8.086530 5 C s 72 7.742795 3 O s
110 -7.223107 5 C pz 39 -6.608488 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064428D+00
MO Center= -2.1D-01, -9.0D-01, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.346974 9 C s 111 -12.029838 5 C s
107 8.234676 5 C s 229 6.958254 9 C py
14 -6.897626 1 O s 142 -5.634807 6 C py
172 -5.488157 7 C pz 200 5.215726 8 C py
223 -4.952005 9 C s 170 -4.840914 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067285D+00
MO Center= 1.0D+00, -2.3D-01, 1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.532755 5 C s 343 4.325695 13 O s
314 -4.096183 12 O s 194 -3.857358 8 C s
252 -3.778204 10 C s 282 3.382443 11 N px
310 -3.384049 12 O s 136 -3.209158 6 C s
339 3.010022 13 O s 286 2.939567 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070541D+00
MO Center= -8.0D-01, -4.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.734178 5 C s 136 -18.452159 6 C s
194 -17.809422 8 C s 252 -16.268679 10 C s
223 15.237876 9 C s 165 14.784403 7 C s
43 -12.894244 2 N s 14 9.701401 1 O s
167 -8.227732 7 C py 254 -7.573310 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078243D+00
MO Center= 1.0D+00, 6.0D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.958426 5 C s 227 -20.640604 9 C s
165 12.175027 7 C s 252 -10.431759 10 C s
142 8.631716 6 C py 169 -8.401241 7 C s
136 -7.325181 6 C s 172 7.327461 7 C pz
223 6.186337 9 C s 230 -5.822053 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089584D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.639573 6 C s 223 -11.983319 9 C s
39 -11.858763 2 N s 14 10.807977 1 O s
109 -8.306697 5 C py 72 -7.446662 3 O s
45 7.337183 2 N py 194 7.191798 8 C s
165 -6.683828 7 C s 111 -5.679746 5 C s
Vector 183 Occ=0.000000D+00 E= 1.095902D+00
MO Center= -1.2D-02, 2.2D-01, 1.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.766332 10 C s 165 -8.529560 7 C s
136 8.238492 6 C s 194 7.611257 8 C s
223 -7.212701 9 C s 39 -4.874694 2 N s
110 -4.589829 5 C pz 107 -4.334479 5 C s
254 4.058726 10 C py 197 -3.547491 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.096344D+00
MO Center= -2.6D-02, 1.0D-01, 9.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 30.161994 10 C s 165 -26.790303 7 C s
194 22.757791 8 C s 136 20.542679 6 C s
223 -17.860841 9 C s 107 -14.496151 5 C s
254 12.853220 10 C py 110 -11.471894 5 C pz
43 -11.077651 2 N s 285 -10.963606 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107752D+00
MO Center= 5.6D-01, -1.8D-01, 6.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.140212 10 C s 136 5.106578 6 C s
165 -5.060807 7 C s 194 4.792406 8 C s
223 -4.260767 9 C s 314 3.624525 12 O s
107 -3.105302 5 C s 343 -3.072107 13 O s
254 2.945143 10 C py 43 -2.790408 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116652D+00
MO Center= -1.0D-01, 3.1D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.805399 7 C s 136 -16.346854 6 C s
252 -12.024632 10 C s 107 9.388740 5 C s
223 8.651375 9 C s 169 -8.043590 7 C s
72 7.745757 3 O s 167 -7.217128 7 C py
227 7.060035 9 C s 194 -6.437889 8 C s
Vector 187 Occ=0.000000D+00 E= 1.119244D+00
MO Center= -1.2D-01, 6.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -14.926422 6 C s 111 14.296327 5 C s
169 -11.198358 7 C s 194 -9.969497 8 C s
223 9.374950 9 C s 110 9.184169 5 C pz
107 7.937355 5 C s 252 -7.898933 10 C s
39 7.854679 2 N s 285 -6.796166 11 N s
Vector 188 Occ=0.000000D+00 E= 1.128485D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.575672 13 O s 314 8.254119 12 O s
286 -3.878148 11 N px 288 3.095995 11 N pz
228 -2.609124 9 C px 199 2.505530 8 C px
282 -2.292780 11 N px 287 -2.022165 11 N py
252 1.849616 10 C s 136 1.780876 6 C s
Vector 189 Occ=0.000000D+00 E= 1.135791D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.318676 10 C s 14 14.205852 1 O s
72 -13.637688 3 O s 45 10.807125 2 N py
223 9.854571 9 C s 110 6.467413 5 C pz
39 5.902936 2 N s 108 5.262506 5 C px
44 -5.115658 2 N px 227 5.079169 9 C s
Vector 190 Occ=0.000000D+00 E= 1.152926D+00
MO Center= 2.1D-01, 3.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.824680 7 C s 227 -25.362661 9 C s
200 -15.327998 8 C py 136 -14.151643 6 C s
43 11.960726 2 N s 199 10.238188 8 C px
109 9.235831 5 C py 230 -8.948996 9 C pz
229 -7.646142 9 C py 170 7.419933 7 C px
Vector 191 Occ=0.000000D+00 E= 1.154938D+00
MO Center= 1.1D+00, -2.9D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.017663 13 O s 314 -10.656856 12 O s
286 7.844642 11 N px 288 -5.857249 11 N pz
227 -5.688930 9 C s 169 5.269554 7 C s
287 3.752494 11 N py 339 -3.377821 13 O s
199 3.224630 8 C px 229 -3.237104 9 C py
Vector 192 Occ=0.000000D+00 E= 1.159755D+00
MO Center= 6.2D-01, -2.5D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.845164 11 N s 111 16.680655 5 C s
227 -15.223756 9 C s 314 9.361171 12 O s
200 -7.870291 8 C py 172 7.287102 7 C pz
39 -6.483866 2 N s 229 -6.193918 9 C py
223 5.782945 9 C s 142 5.622240 6 C py
Vector 193 Occ=0.000000D+00 E= 1.168941D+00
MO Center= -6.4D-01, -1.1D-01, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.664736 7 C s 111 18.121771 5 C s
107 7.749309 5 C s 39 -7.004074 2 N s
200 5.994674 8 C py 14 -5.560794 1 O s
45 -5.427463 2 N py 229 4.536270 9 C py
230 4.183921 9 C pz 171 4.037741 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196670D+00
MO Center= 2.1D-01, 2.3D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.200099 5 C s 285 -15.541804 11 N s
169 -15.436110 7 C s 223 12.097674 9 C s
227 -9.963639 9 C s 252 -10.003904 10 C s
230 8.895482 9 C pz 228 7.374809 9 C px
72 7.272501 3 O s 142 6.998333 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197644D+00
MO Center= -4.6D-01, 6.1D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 19.954950 6 C s 252 20.012654 10 C s
43 -14.427742 2 N s 165 -14.076407 7 C s
223 -11.244754 9 C s 111 7.255642 5 C s
254 6.943867 10 C py 72 6.641035 3 O s
227 -6.218954 9 C s 114 -5.999258 5 C pz
Vector 196 Occ=0.000000D+00 E= 1.202964D+00
MO Center= 3.0D-01, -3.0D-04, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.894191 13 O s 314 -5.672739 12 O s
43 4.456036 2 N s 286 3.766838 11 N px
288 -3.449999 11 N pz 285 -3.337431 11 N s
339 -2.370454 13 O s 227 2.251980 9 C s
287 2.055719 11 N py 112 2.016594 5 C px
Vector 197 Occ=0.000000D+00 E= 1.207694D+00
MO Center= -1.3D-01, -3.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.203459 9 C s 43 16.914732 2 N s
285 -12.633915 11 N s 223 -10.933708 9 C s
111 -9.739351 5 C s 14 -9.412920 1 O s
200 8.003459 8 C py 230 7.682588 9 C pz
169 -7.073255 7 C s 72 -6.506407 3 O s
Vector 198 Occ=0.000000D+00 E= 1.223054D+00
MO Center= 1.9D-01, 6.7D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -15.240448 9 C s 169 15.151517 7 C s
200 -10.426699 8 C py 107 8.826591 5 C s
194 -8.865958 8 C s 72 -7.295714 3 O s
285 7.324755 11 N s 230 -6.765245 9 C pz
199 6.539894 8 C px 14 6.089871 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230240D+00
MO Center= -7.9D-02, 2.2D-01, -3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.653773 9 C s 227 16.158660 9 C s
169 -11.600208 7 C s 194 -10.783136 8 C s
200 10.149172 8 C py 43 8.251251 2 N s
72 -7.128548 3 O s 172 -6.634885 7 C pz
111 -6.499144 5 C s 199 -5.964254 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242705D+00
MO Center= -2.0D-01, -6.8D-02, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.473704 5 C s 136 10.881540 6 C s
109 -10.527654 5 C py 255 9.791952 10 C pz
252 -9.661904 10 C s 253 9.398329 10 C px
72 8.384123 3 O s 165 -7.908941 7 C s
108 7.342206 5 C px 223 -6.516831 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252175D+00
MO Center= 4.2D-01, -5.3D-02, 5.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -7.710095 12 O s 169 7.540679 7 C s
107 -6.590060 5 C s 194 6.443798 8 C s
165 -6.366546 7 C s 343 6.169628 13 O s
223 -6.039137 9 C s 136 5.708310 6 C s
286 4.356040 11 N px 227 -4.223763 9 C s
Vector 202 Occ=0.000000D+00 E= 1.254909D+00
MO Center= -3.5D-01, 4.0D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.611332 5 C s 169 -12.973395 7 C s
194 -12.938055 8 C s 252 -8.469164 10 C s
227 8.242237 9 C s 72 7.314591 3 O s
138 7.274829 6 C py 223 7.147462 9 C s
165 6.463216 7 C s 200 6.446301 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289393D+00
MO Center= 2.1D-01, -8.1D-02, 3.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.802387 5 C s 43 -9.921177 2 N s
136 -9.747441 6 C s 14 8.797707 1 O s
252 8.547027 10 C s 339 7.667261 13 O s
223 -7.169440 9 C s 10 -6.412465 1 O s
310 -6.205978 12 O s 343 -5.588424 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293394D+00
MO Center= -1.3D-01, -9.0D-02, -3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -14.104097 5 C s 136 13.451198 6 C s
43 13.339549 2 N s 252 -12.032562 10 C s
14 -11.360264 1 O s 111 -9.591780 5 C s
223 8.668627 9 C s 10 8.324365 1 O s
165 -7.842630 7 C s 41 6.280531 2 N py
Vector 205 Occ=0.000000D+00 E= 1.304279D+00
MO Center= 2.3D-02, 1.4D-01, 3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.287884 7 C s 111 10.616784 5 C s
139 -9.596698 6 C pz 252 -9.129871 10 C s
108 8.243317 5 C px 168 -7.971415 7 C pz
196 7.371657 8 C py 368 -7.389233 14 O s
107 7.100370 5 C s 109 -7.077698 5 C py
Vector 206 Occ=0.000000D+00 E= 1.312538D+00
MO Center= -5.5D-01, 3.1D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.265353 13 O s 314 -1.857724 12 O s
43 -1.670040 2 N s 286 1.652316 11 N px
180 1.287320 7 C dxy 108 -1.200729 5 C px
310 1.101743 12 O s 183 -1.067221 7 C dyz
114 -1.022830 5 C pz 138 0.901158 6 C py
Vector 207 Occ=0.000000D+00 E= 1.318049D+00
MO Center= -1.9D-01, 3.2D-01, -6.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.277442 11 N s 43 8.530969 2 N s
111 -8.312194 5 C s 368 6.338391 14 O s
136 5.519131 6 C s 169 5.069923 7 C s
197 -4.957094 8 C pz 165 -4.896763 7 C s
223 -4.630029 9 C s 194 -4.369061 8 C s
Vector 208 Occ=0.000000D+00 E= 1.321918D+00
MO Center= -3.2D-01, 1.1D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.815884 5 C s 252 -19.469329 10 C s
136 -12.737035 6 C s 223 12.757524 9 C s
226 -10.025773 9 C pz 227 9.375994 9 C s
255 -8.788045 10 C pz 254 -8.450330 10 C py
194 7.578552 8 C s 224 -6.315183 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339135D+00
MO Center= -9.6D-01, 3.3D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.511048 6 C s 285 11.758506 11 N s
165 -9.523796 7 C s 252 -8.051964 10 C s
139 7.283578 6 C pz 109 6.989201 5 C py
168 6.829519 7 C pz 43 -6.257686 2 N s
169 6.082809 7 C s 255 -5.845900 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349151D+00
MO Center= -5.0D-01, 2.5D-01, -5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.336137 9 C s 194 -7.919678 8 C s
39 -7.111470 2 N s 169 -6.519684 7 C s
252 -6.255887 10 C s 109 -5.451140 5 C py
196 4.336972 8 C py 219 -4.158703 9 C s
225 4.082222 9 C py 41 -3.937754 2 N py
Vector 211 Occ=0.000000D+00 E= 1.374019D+00
MO Center= -9.8D-01, 1.2D+00, -6.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.444813 10 C s 194 18.235156 8 C s
223 -17.747224 9 C s 107 -14.500464 5 C s
227 12.049087 9 C s 165 -11.630392 7 C s
111 -11.295290 5 C s 197 -6.692314 8 C pz
142 -6.263108 6 C py 39 6.106804 2 N s
Vector 212 Occ=0.000000D+00 E= 1.378556D+00
MO Center= 6.4D-02, 2.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.595229 10 C s 165 9.940830 7 C s
111 9.775685 5 C s 107 -8.606392 5 C s
109 7.688192 5 C py 169 -7.682415 7 C s
194 -7.397481 8 C s 195 6.926410 8 C px
225 -6.777795 9 C py 196 -6.731162 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395277D+00
MO Center= 9.7D-02, -6.6D-02, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.582294 8 C s 196 -8.674812 8 C py
223 -8.631586 9 C s 136 7.943398 6 C s
225 -7.833727 9 C py 111 -6.696849 5 C s
252 -6.171554 10 C s 169 6.102959 7 C s
368 5.443807 14 O s 165 -5.398043 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399337D+00
MO Center= 2.2D-02, -2.0D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.209960 9 C s 196 4.851443 8 C py
225 4.701366 9 C py 194 -4.563467 8 C s
111 3.438512 5 C s 169 -2.908767 7 C s
107 2.843503 5 C s 197 2.334170 8 C pz
168 -2.174268 7 C pz 368 -2.093945 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413177D+00
MO Center= -1.5D-01, -1.6D-01, -3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.360059 6 C s 165 -1.356434 7 C s
154 1.218249 6 C dyz 197 -1.145814 8 C pz
122 -1.121352 5 C dxy 137 1.077151 6 C px
151 -1.052337 6 C dxy 314 0.989890 12 O s
111 -0.977182 5 C s 107 -0.966686 5 C s
Vector 216 Occ=0.000000D+00 E= 1.430320D+00
MO Center= 2.3D-01, 8.0D-01, 7.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.099008 7 C s 136 -14.822315 6 C s
194 -11.289555 8 C s 285 9.092039 11 N s
168 -7.267836 7 C pz 196 6.746850 8 C py
139 -6.623749 6 C pz 111 -6.256404 5 C s
225 5.740642 9 C py 227 5.725180 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446801D+00
MO Center= 5.5D-02, 5.0D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.906589 9 C s 136 25.019980 6 C s
252 24.443719 10 C s 165 -21.646354 7 C s
194 20.878747 8 C s 107 -19.689298 5 C s
169 -9.818166 7 C s 167 8.371067 7 C py
109 -7.978978 5 C py 39 -7.840154 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463844D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.567608 6 C s 194 5.568333 8 C s
223 -5.074462 9 C s 252 4.648941 10 C s
165 -4.411436 7 C s 111 4.220714 5 C s
169 -2.605052 7 C s 285 -2.492495 11 N s
39 -2.404723 2 N s 167 1.809239 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475305D+00
MO Center= -5.2D-01, 7.2D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.594496 5 C s 107 9.675570 5 C s
169 -7.863592 7 C s 165 7.088044 7 C s
171 6.451850 7 C py 138 6.070704 6 C py
196 -5.939379 8 C py 109 5.309601 5 C py
168 4.688695 7 C pz 225 -4.669429 9 C py
Vector 220 Occ=0.000000D+00 E= 1.510158D+00
MO Center= 3.4D-01, -2.9D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.792093 7 C s 165 -7.966234 7 C s
227 -6.248900 9 C s 136 5.999874 6 C s
194 5.627209 8 C s 111 -5.299375 5 C s
223 -4.961106 9 C s 229 -4.419460 9 C py
107 -4.376487 5 C s 258 4.253482 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513515D+00
MO Center= -2.2D-01, -1.3D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.399761 7 C s 165 -12.089058 7 C s
194 9.866388 8 C s 136 9.471286 6 C s
227 -9.305967 9 C s 223 -8.768025 9 C s
111 -6.244592 5 C s 258 6.001657 10 C py
107 -5.863105 5 C s 225 -5.891229 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534877D+00
MO Center= -5.0D-01, 1.6D-01, -5.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.113059 5 C s 165 -13.997257 7 C s
194 12.234955 8 C s 136 12.063872 6 C s
169 -10.341788 7 C s 252 10.352000 10 C s
227 -9.395289 9 C s 142 7.962581 6 C py
223 -7.369902 9 C s 368 6.416781 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564570D+00
MO Center= -4.0D-01, 2.2D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.112340 5 C s 281 -6.291426 11 N s
107 5.956433 5 C s 194 5.755844 8 C s
223 -5.488885 9 C s 227 -5.176653 9 C s
43 -5.135886 2 N s 368 5.103380 14 O s
197 -4.919749 8 C pz 226 4.846802 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566846D+00
MO Center= -3.3D-01, 2.7D-02, -4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.323610 5 C s 107 5.173803 5 C s
281 -4.470353 11 N s 227 -4.225757 9 C s
43 -3.979525 2 N s 194 3.836563 8 C s
226 3.659678 9 C pz 197 -3.635221 8 C pz
368 3.494039 14 O s 223 -3.189553 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599232D+00
MO Center= -5.6D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.896048 9 C s 107 8.387970 5 C s
136 -6.206512 6 C s 111 6.118102 5 C s
165 4.736723 7 C s 194 -4.733401 8 C s
42 -3.736606 2 N pz 39 -3.374576 2 N s
167 -3.358558 7 C py 43 -3.180173 2 N s
Vector 226 Occ=0.000000D+00 E= 1.614097D+00
MO Center= -2.1D+00, -7.1D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.927531 3 O dxy 87 -0.810105 3 O dzz
84 0.681699 3 O dxz 95 0.576084 4 H px
82 0.503856 3 O dxx 25 0.500680 1 O dxy
42 0.490742 2 N pz 40 -0.462526 2 N px
97 -0.432764 4 H pz 44 0.408322 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637065D+00
MO Center= 1.8D-01, 2.1D-01, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.081290 9 C s 227 -10.745114 9 C s
252 -8.252777 10 C s 200 -6.357508 8 C py
111 6.011892 5 C s 136 -5.962709 6 C s
169 5.350642 7 C s 172 5.224239 7 C pz
39 5.180845 2 N s 110 5.028241 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.648028D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.082338 7 C s 223 13.048986 9 C s
252 -10.315037 10 C s 281 8.911468 11 N s
136 -8.779930 6 C s 197 8.033497 8 C pz
194 -7.614885 8 C s 169 -7.474220 7 C s
368 -6.808481 14 O s 224 -6.283029 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668191D+00
MO Center= -1.8D-01, -3.2D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.798069 11 N s 111 8.963773 5 C s
165 8.442109 7 C s 194 -8.078186 8 C s
224 -7.075711 9 C px 226 -7.083922 9 C pz
197 6.928854 8 C pz 41 -6.716030 2 N py
108 -6.311338 5 C px 109 5.731407 5 C py
Vector 230 Occ=0.000000D+00 E= 1.701935D+00
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.797811 5 C s 252 -8.645238 10 C s
223 7.520307 9 C s 109 -6.573488 5 C py
281 6.241388 11 N s 136 5.427800 6 C s
43 -4.626317 2 N s 169 -4.372408 7 C s
41 3.831175 2 N py 285 -3.609947 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709543D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.521286 13 O s 282 3.274147 11 N px
310 -3.158888 12 O s 284 -2.818016 11 N pz
283 2.021372 11 N py 136 -1.350374 6 C s
165 1.326980 7 C s 224 -1.305049 9 C px
311 1.236488 12 O px 195 1.207542 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733520D+00
MO Center= 7.4D-01, -4.2D-01, 7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.403285 9 C s 281 7.057675 11 N s
39 -5.995267 2 N s 226 -4.830234 9 C pz
110 -4.690165 5 C pz 108 -4.368767 5 C px
194 -4.171008 8 C s 41 -3.673334 2 N py
252 -3.684265 10 C s 240 -3.470493 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752385D+00
MO Center= 9.4D-01, 9.0D-02, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.903122 8 C s 225 -5.570567 9 C py
226 -4.454552 9 C pz 255 -4.355389 10 C pz
196 -4.219801 8 C py 253 -3.545558 10 C px
223 -3.248361 9 C s 165 -2.753278 7 C s
109 2.674496 5 C py 227 -2.545755 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759560D+00
MO Center= 5.7D-01, 1.6D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.230690 8 C s 225 -4.593363 9 C py
226 -3.970069 9 C pz 196 -3.645693 8 C py
255 -3.427562 10 C pz 223 -3.336682 9 C s
165 -2.989330 7 C s 253 -2.627233 10 C px
39 -2.331137 2 N s 169 2.290453 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797564D+00
MO Center= 5.5D-01, -3.7D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.133767 2 N s 252 11.898588 10 C s
107 -9.357186 5 C s 223 -7.835176 9 C s
194 7.429831 8 C s 109 6.665811 5 C py
197 -6.655891 8 C pz 224 6.649856 9 C px
226 6.629047 9 C pz 285 -5.653061 11 N s
Vector 236 Occ=0.000000D+00 E= 1.800452D+00
MO Center= -3.2D-01, 2.8D-02, -4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.375802 11 N s 223 10.157019 9 C s
252 -9.328441 10 C s 285 -6.902480 11 N s
39 -6.757234 2 N s 224 -6.082906 9 C px
226 -5.735524 9 C pz 109 -5.585787 5 C py
194 -4.380844 8 C s 225 4.223422 9 C py
Vector 237 Occ=0.000000D+00 E= 1.837232D+00
MO Center= 1.2D-01, -1.4D-01, 7.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -13.709381 10 C s 39 13.453516 2 N s
225 -10.144723 9 C py 255 -8.434232 10 C pz
226 -7.224507 9 C pz 223 7.174821 9 C s
110 6.918816 5 C pz 109 6.657521 5 C py
253 -5.073945 10 C px 42 4.801708 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847275D+00
MO Center= -5.8D-02, 1.1D-01, -1.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.347026 2 N s 285 6.368618 11 N s
252 -5.955323 10 C s 165 5.023267 7 C s
136 -4.524263 6 C s 110 4.369248 5 C pz
227 -3.865009 9 C s 197 3.024446 8 C pz
368 -2.940827 14 O s 108 2.815286 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887836D+00
MO Center= 3.2D-02, 6.7D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.719858 10 C s 136 8.320766 6 C s
165 -7.923428 7 C s 107 -7.814607 5 C s
223 -7.393349 9 C s 39 4.233863 2 N s
197 -3.973460 8 C pz 194 3.728309 8 C s
254 3.335556 10 C py 368 3.288268 14 O s
Vector 240 Occ=0.000000D+00 E= 1.908954D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.948421 5 C dxy 53 0.907313 2 N dxx
86 0.843740 3 O dyz 58 -0.778527 2 N dzz
83 -0.676473 3 O dxy 82 0.631958 3 O dxx
123 0.602701 5 C dxz 69 0.587608 3 O px
151 0.562675 6 C dxy 125 -0.510057 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.918985D+00
MO Center= -9.5D-01, -8.5D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.181664 2 N s 111 9.069758 5 C s
107 -7.568675 5 C s 252 6.456499 10 C s
169 -4.876018 7 C s 136 4.808941 6 C s
122 4.313336 5 C dxy 35 -3.963103 2 N s
226 3.959998 9 C pz 138 -3.466730 6 C py
Vector 242 Occ=0.000000D+00 E= 1.951945D+00
MO Center= 8.4D-01, 4.0D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.907616 10 C s 295 -0.911320 11 N dxx
213 0.834842 8 C dzz 299 -0.838661 11 N dyz
326 -0.756994 12 O dxz 111 0.741351 5 C s
355 0.690161 13 O dxz 383 -0.691370 14 O dxy
387 0.676865 14 O dzz 369 0.651052 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990565D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.187725 7 C s 252 -8.102445 10 C s
136 -7.720767 6 C s 107 7.022348 5 C s
223 5.991699 9 C s 281 -6.007128 11 N s
211 -4.313909 8 C dyy 190 -4.189249 8 C s
219 4.137922 9 C s 197 4.062833 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057475D+00
MO Center= -6.8D-01, -2.8D-01, -1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.956955 2 N s 111 7.412974 5 C s
252 -7.418780 10 C s 68 -4.670378 3 O s
110 4.175483 5 C pz 43 -3.805617 2 N s
41 3.616158 2 N py 281 -3.585727 11 N s
108 3.455171 5 C px 223 3.403963 9 C s
Vector 245 Occ=0.000000D+00 E= 2.078675D+00
MO Center= -1.2D+00, -9.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.505075 2 N dxy 25 1.347863 1 O dxy
57 -1.125492 2 N dyz 125 0.905749 5 C dyz
121 0.823189 5 C dxx 28 -0.814000 1 O dyz
11 0.738098 1 O px 26 0.694606 1 O dxz
55 0.689424 2 N dxz 56 0.625507 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082704D+00
MO Center= 1.9D-01, -8.6D-02, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.068260 10 C dyy 409 -4.985314 17 H s
169 4.039574 7 C s 126 -3.737666 5 C dzz
248 3.379680 10 C s 111 -2.943136 5 C s
103 -2.890922 5 C s 123 -2.869944 5 C dxz
125 -2.880541 5 C dyz 42 2.508317 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115218D+00
MO Center= -5.2D-01, 4.4D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.170463 15 H s 223 6.428153 9 C s
132 -6.337859 6 C s 182 5.755647 7 C dyy
399 -5.573868 16 H s 281 5.533288 11 N s
152 -5.444312 6 C dxz 161 4.834003 7 C s
150 -4.793042 6 C dxx 151 4.684899 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148617D+00
MO Center= 1.1D+00, -6.6D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.533842 11 N dyz 325 -1.203570 12 O dxy
296 -1.179239 11 N dxy 237 1.170366 9 C dxx
295 1.144291 11 N dxx 339 -1.071981 13 O s
310 1.035928 12 O s 209 -1.026228 8 C dxy
241 1.029225 9 C dyz 267 0.873761 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.177054D+00
MO Center= 1.5D+00, -6.5D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.290460 11 N dxy 326 1.213527 12 O dxz
297 1.120834 11 N dxz 300 -1.095258 11 N dzz
209 -0.958818 8 C dxy 325 0.922633 12 O dxy
241 0.899292 9 C dyz 295 0.843899 11 N dxx
238 -0.812045 9 C dxy 356 0.782601 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199082D+00
MO Center= 6.0D-01, -4.8D-01, 5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.950984 11 N s 285 4.159724 11 N s
295 -3.675460 11 N dxx 89 -3.586196 4 H s
252 3.492481 10 C s 228 -3.286328 9 C px
230 -3.233358 9 C pz 298 -3.230983 11 N dyy
277 -3.204299 11 N s 300 -3.100869 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.202033D+00
MO Center= 2.8D-01, -1.5D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.105799 2 N s 252 -7.202894 10 C s
111 6.438606 5 C s 409 -5.145457 17 H s
223 5.053960 9 C s 110 4.730269 5 C pz
269 4.522743 10 C dyy 125 -4.143508 5 C dyz
43 -4.094313 2 N s 108 3.612228 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234299D+00
MO Center= -1.1D+00, 2.9D-02, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.740391 3 O s 89 -6.631103 4 H s
39 -6.289939 2 N s 285 -3.934550 11 N s
194 -3.261550 8 C s 70 -3.173306 3 O py
107 3.147198 5 C s 225 3.111003 9 C py
227 3.079548 9 C s 409 -2.971930 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343195D+00
MO Center= -9.1D-01, 2.7D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.794499 3 O s 111 8.241730 5 C s
252 7.704143 10 C s 165 -7.079294 7 C s
389 6.917811 15 H s 399 -6.745436 16 H s
182 6.641797 7 C dyy 72 -5.527710 3 O s
152 -4.707129 6 C dxz 169 -4.534639 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407760D+00
MO Center= -7.5D-01, -5.3D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.514148 5 C s 136 -7.081926 6 C s
227 -6.987098 9 C s 39 6.920508 2 N s
10 -6.823427 1 O s 109 6.183094 5 C py
41 -5.803422 2 N py 165 5.255259 7 C s
154 -4.057344 6 C dyz 399 3.953559 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427705D+00
MO Center= -5.0D-02, -1.0D+00, 1.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.171328 5 C s 10 6.908422 1 O s
339 5.536158 13 O s 169 -4.230074 7 C s
227 -3.884930 9 C s 41 3.845726 2 N py
12 3.244329 1 O py 43 3.159390 2 N s
252 -3.160313 10 C s 284 -3.139075 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.433111D+00
MO Center= 1.2D+00, -6.3D-01, 4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.489520 12 O s 111 6.169467 5 C s
282 -4.721500 11 N px 10 4.602648 1 O s
227 -3.658798 9 C s 311 -3.561872 12 O px
339 -3.006288 13 O s 41 2.573796 2 N py
169 -2.555336 7 C s 314 2.390721 12 O s
Vector 257 Occ=0.000000D+00 E= 2.498266D+00
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.397625 9 C s 212 3.583328 8 C dyz
136 -3.207414 6 C s 125 -3.011481 5 C dyz
248 -2.873765 10 C s 154 -2.652357 6 C dyz
368 -2.624551 14 O s 165 2.587157 7 C s
227 -2.495108 9 C s 123 2.261411 5 C dxz
Vector 258 Occ=0.000000D+00 E= 2.512348D+00
MO Center= 3.6D-01, 4.7D-01, 7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.116432 14 O s 136 -5.297187 6 C s
107 4.971556 5 C s 169 -4.963157 7 C s
194 -4.410652 8 C s 389 -4.063224 15 H s
154 -4.022033 6 C dyz 165 3.741102 7 C s
399 3.564867 16 H s 111 3.447381 5 C s
Vector 259 Occ=0.000000D+00 E= 2.520769D+00
MO Center= 2.3D-01, -5.1D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.558868 11 N s 223 -6.821743 9 C s
111 -5.249523 5 C s 310 5.173206 12 O s
339 5.148475 13 O s 136 5.073274 6 C s
169 5.029675 7 C s 165 -4.367324 7 C s
368 4.364238 14 O s 230 -4.178724 9 C pz
Vector 260 Occ=0.000000D+00 E= 2.535447D+00
MO Center= 1.6D-01, 3.1D-01, 5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.081188 13 O s 310 -3.055623 12 O s
282 2.788052 11 N px 284 -2.269701 11 N pz
165 -2.258341 7 C s 169 2.267039 7 C s
368 1.769101 14 O s 111 -1.729098 5 C s
342 -1.659186 13 O pz 197 -1.633520 8 C pz
Vector 261 Occ=0.000000D+00 E= 2.539667D+00
MO Center= 1.6D-01, 9.5D-01, 6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.232440 7 C s 165 7.145703 7 C s
368 -6.708947 14 O s 197 5.176855 8 C pz
281 4.825510 11 N s 111 4.608188 5 C s
223 3.767122 9 C s 136 -3.683843 6 C s
182 -3.624458 7 C dyy 210 3.572031 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.576614D+00
MO Center= 4.4D-01, -2.6D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.747281 11 N s 368 -5.742083 14 O s
409 3.994706 17 H s 230 -3.932319 9 C pz
223 3.883215 9 C s 228 -3.662091 9 C px
190 3.519604 8 C s 339 3.343114 13 O s
269 -3.203378 10 C dyy 197 3.008185 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590177D+00
MO Center= 6.0D-01, -7.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.975885 5 C s 223 -8.097071 9 C s
252 7.479813 10 C s 285 -6.395369 11 N s
169 -5.146176 7 C s 269 -4.522421 10 C dyy
409 4.165810 17 H s 39 -3.544760 2 N s
123 3.555881 5 C dxz 248 -3.376245 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652907D+00
MO Center= -1.7D+00, 1.4D-01, -2.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.390380 3 O s 136 -7.200179 6 C s
43 7.069457 2 N s 39 6.334610 2 N s
165 6.091002 7 C s 227 6.057145 9 C s
223 5.694687 9 C s 399 5.132589 16 H s
182 -4.485630 7 C dyy 252 -3.717858 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700947D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.831851 7 C px 104 -0.707910 5 C px
164 -0.627506 7 C pz 158 -0.618844 7 C px
133 0.590602 6 C px 106 0.538150 5 C pz
100 0.493892 5 C px 160 0.465527 7 C pz
135 -0.454432 6 C pz 129 -0.447896 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730474D+00
MO Center= -6.4D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.888959 6 C px 314 0.825665 12 O s
310 0.757007 12 O s 249 -0.726924 10 C px
135 -0.670832 6 C pz 129 -0.626569 6 C px
339 -0.611258 13 O s 282 -0.579849 11 N px
104 0.564542 5 C px 251 0.554055 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774641D+00
MO Center= 7.6D-02, 3.4D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.936749 8 C px 343 0.713944 13 O s
193 -0.706400 8 C pz 104 -0.677644 5 C px
187 -0.628523 8 C px 112 0.609017 5 C px
220 0.609772 9 C px 249 -0.584796 10 C px
257 -0.510799 10 C px 106 0.503017 5 C pz
Vector 268 Occ=0.000000D+00 E= 2.826938D+00
MO Center= 3.7D-01, 4.2D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.685257 12 O s 343 -1.346506 13 O s
286 -1.313576 11 N px 288 1.076220 11 N pz
220 -0.891596 9 C px 39 -0.792622 2 N s
191 0.759199 8 C px 287 -0.684301 11 N py
222 0.670537 9 C pz 339 0.667406 13 O s
Vector 269 Occ=0.000000D+00 E= 2.841289D+00
MO Center= -8.1D-01, 9.6D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.539955 2 N s 227 -6.086428 9 C s
389 -4.746628 15 H s 111 4.161791 5 C s
110 3.774596 5 C pz 136 -3.281309 6 C s
223 -3.232332 9 C s 196 -2.885145 8 C py
194 2.796981 8 C s 200 -2.753695 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904331D+00
MO Center= -7.9D-02, 1.9D-01, 1.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.588207 10 C s 227 7.366057 9 C s
223 -5.498902 9 C s 254 5.359833 10 C py
14 -4.981515 1 O s 409 4.414127 17 H s
165 4.231973 7 C s 169 -4.193203 7 C s
200 4.148925 8 C py 45 -3.661360 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914625D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.695168 7 C s 252 6.943798 10 C s
39 -5.670841 2 N s 111 -4.339994 5 C s
110 -4.092279 5 C pz 399 3.878318 16 H s
254 3.425780 10 C py 167 -2.988128 7 C py
227 -2.975851 9 C s 72 -2.785446 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977366D+00
MO Center= -2.4D-01, 5.3D-01, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.000284 12 O s 339 0.998426 13 O s
282 0.909486 11 N px 343 0.759356 13 O s
284 -0.693214 11 N pz 220 -0.609555 9 C px
133 0.598467 6 C px 162 -0.598795 7 C px
314 -0.599058 12 O s 249 0.586429 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983942D+00
MO Center= -3.8D-01, 8.4D-01, -4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.428138 12 O s 111 0.745656 5 C s
227 -0.690287 9 C s 285 -0.675281 11 N s
343 -0.642260 13 O s 288 0.568549 11 N pz
282 -0.537040 11 N px 286 -0.533292 11 N px
287 -0.464895 11 N py 145 0.457465 6 C dxy
Vector 274 Occ=0.000000D+00 E= 3.053146D+00
MO Center= -3.1D-01, 6.7D-01, -3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.514850 2 N s 72 -4.549925 3 O s
68 4.527091 3 O s 169 4.140583 7 C s
111 -4.049935 5 C s 165 -3.738089 7 C s
136 2.618251 6 C s 310 -2.027170 12 O s
14 -1.978130 1 O s 339 -1.927620 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071998D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.145570 13 O s 314 -1.504860 12 O s
286 1.191626 11 N px 339 -1.191592 13 O s
111 0.979794 5 C s 310 0.845662 12 O s
288 -0.802040 11 N pz 220 0.703020 9 C px
224 -0.618504 9 C px 222 -0.590050 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105729D+00
MO Center= -5.4D-01, 3.4D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.196118 2 N s 72 -4.932481 3 O s
68 4.405692 3 O s 14 -4.337269 1 O s
111 -3.993088 5 C s 368 3.384954 14 O s
10 3.132679 1 O s 107 3.140145 5 C s
285 -3.128219 11 N s 194 2.527195 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135472D+00
MO Center= -4.2D-01, -1.1D+00, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.818332 1 O s 227 -11.118132 9 C s
10 -10.146047 1 O s 45 6.916506 2 N py
43 -6.815393 2 N s 72 -6.672350 3 O s
68 5.303468 3 O s 111 5.317691 5 C s
169 5.289203 7 C s 200 -5.016730 8 C py
Vector 278 Occ=0.000000D+00 E= 3.142857D+00
MO Center= 1.1D-01, -6.7D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.053931 5 C s 227 -9.008399 9 C s
72 8.198311 3 O s 68 -7.052057 3 O s
285 -6.800571 11 N s 339 -6.703691 13 O s
14 -6.492728 1 O s 343 6.394343 13 O s
169 -5.257302 7 C s 10 4.945696 1 O s
Vector 279 Occ=0.000000D+00 E= 3.145847D+00
MO Center= 2.0D+00, -9.5D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.366658 12 O s 343 -10.620673 13 O s
310 -9.627790 12 O s 339 7.586162 13 O s
286 -6.287119 11 N px 288 4.385904 11 N pz
287 -2.859323 11 N py 324 2.429067 12 O dxx
327 2.399529 12 O dyy 329 2.389775 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176218D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.036723 14 O s 252 13.866848 10 C s
165 -13.417813 7 C s 223 -12.699107 9 C s
136 9.588836 6 C s 197 -7.138098 8 C pz
107 -6.848819 5 C s 194 6.789544 8 C s
254 5.477309 10 C py 111 5.320105 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199575D+00
MO Center= -3.2D-01, 7.4D-01, -1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.279921 9 C s 43 5.346661 2 N s
136 -4.539756 6 C s 72 -3.772106 3 O s
111 -3.171981 5 C s 169 2.817270 7 C s
254 -2.422733 10 C py 165 -2.301030 7 C s
110 2.216689 5 C pz 39 2.077251 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207075D+00
MO Center= -1.5D-01, 2.0D-01, -8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.668687 13 O s 310 1.543874 12 O s
343 0.883322 13 O s 261 0.767151 10 C dxy
314 -0.757882 12 O s 252 -0.733059 10 C s
282 -0.701673 11 N px 267 -0.605509 10 C dxy
226 -0.545879 9 C pz 264 -0.469489 10 C dyz
Vector 283 Occ=0.000000D+00 E= 3.225300D+00
MO Center= -3.7D-01, 2.2D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.398962 1 O s 169 -5.166228 7 C s
111 4.753848 5 C s 43 -3.755770 2 N s
10 -3.694006 1 O s 45 3.258507 2 N py
223 -2.696743 9 C s 230 2.639882 9 C pz
368 2.632647 14 O s 227 2.554791 9 C s
Vector 284 Occ=0.000000D+00 E= 3.231109D+00
MO Center= -8.1D-02, 4.6D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.565342 2 N s 111 -5.584017 5 C s
285 5.302140 11 N s 252 -4.749519 10 C s
368 4.430394 14 O s 223 -4.249215 9 C s
169 4.085886 7 C s 14 -3.814083 1 O s
39 3.195439 2 N s 194 2.967170 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233739D+00
MO Center= -1.5D-01, 4.7D-01, 4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.426300 5 C s 43 -5.150683 2 N s
169 -4.169420 7 C s 285 -4.143122 11 N s
223 3.583187 9 C s 368 -3.523540 14 O s
14 3.217215 1 O s 252 3.227961 10 C s
310 -3.067159 12 O s 10 -2.581434 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252874D+00
MO Center= -5.7D-01, 5.3D-01, -4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.518641 5 C s 227 -8.119890 9 C s
169 -7.378900 7 C s 43 -5.802257 2 N s
72 4.930366 3 O s 194 4.849294 8 C s
142 4.796918 6 C py 68 -4.742912 3 O s
39 3.768861 2 N s 172 3.368279 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277525D+00
MO Center= -3.4D-01, 9.8D-01, 9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.453394 14 O s 136 2.019544 6 C s
223 -1.897061 9 C s 165 -1.805296 7 C s
39 1.618525 2 N s 197 -1.510600 8 C pz
43 -1.411824 2 N s 252 1.360803 10 C s
167 1.347475 7 C py 310 1.084701 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278349D+00
MO Center= -4.1D-01, 8.1D-01, -9.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.414086 14 O s 136 3.936581 6 C s
223 -3.616735 9 C s 165 -3.583581 7 C s
39 3.240407 2 N s 252 2.917907 10 C s
43 -2.858417 2 N s 197 -2.765955 8 C pz
167 2.607495 7 C py 72 2.243855 3 O s
Vector 289 Occ=0.000000D+00 E= 3.339447D+00
MO Center= -1.3D-01, 5.5D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.707500 6 C s 227 8.750306 9 C s
169 -7.815866 7 C s 252 -6.927957 10 C s
109 -4.922222 5 C py 200 4.451100 8 C py
229 4.182115 9 C py 167 4.114738 7 C py
138 -4.078201 6 C py 254 -3.831480 10 C py
Vector 290 Occ=0.000000D+00 E= 3.358163D+00
MO Center= -1.2D-01, 5.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.384961 5 C s 194 -6.548302 8 C s
136 -6.276120 6 C s 252 -5.881466 10 C s
223 4.792907 9 C s 165 4.518512 7 C s
254 -3.834459 10 C py 197 3.112352 8 C pz
167 -3.034297 7 C py 285 2.849031 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358565D+00
MO Center= -9.6D-02, 5.7D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.798579 5 C s 136 -6.806628 6 C s
194 -6.767052 8 C s 252 -5.884560 10 C s
165 4.807197 7 C s 223 4.763906 9 C s
254 -3.528206 10 C py 167 -3.226139 7 C py
285 3.079531 11 N s 197 2.744769 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.391158D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.454762 5 C s 227 -6.170642 9 C s
111 5.301941 5 C s 252 -5.165418 10 C s
165 4.853844 7 C s 109 -4.219378 5 C py
43 -3.905478 2 N s 108 3.284593 5 C px
255 3.249495 10 C pz 142 3.112442 6 C py
Vector 293 Occ=0.000000D+00 E= 3.407035D+00
MO Center= -8.6D-02, 7.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.123389 8 C s 136 5.286056 6 C s
227 4.383071 9 C s 109 -3.666154 5 C py
107 -3.628648 5 C s 165 -3.428178 7 C s
138 -3.034253 6 C py 111 -2.900997 5 C s
230 2.669553 9 C pz 399 -2.481378 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411648D+00
MO Center= -1.1D-01, 9.1D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.698902 13 O s 310 1.579743 12 O s
194 1.260273 8 C s 136 0.841848 6 C s
282 -0.753287 11 N px 213 -0.745980 8 C dzz
122 -0.728453 5 C dxy 284 0.707444 11 N pz
209 -0.690942 8 C dxy 109 -0.679045 5 C py
Vector 295 Occ=0.000000D+00 E= 3.418485D+00
MO Center= -1.7D-01, 4.2D-01, 1.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.167647 12 O s 339 -2.062143 13 O s
314 -1.049379 12 O s 282 -1.040301 11 N px
343 0.966204 13 O s 209 -0.846418 8 C dxy
284 0.814477 11 N pz 194 0.808997 8 C s
136 0.798730 6 C s 238 -0.794848 9 C dxy
Vector 296 Occ=0.000000D+00 E= 3.429631D+00
MO Center= -4.5D-01, 9.3D-01, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.167851 7 C s 252 -4.568056 10 C s
223 4.542407 9 C s 194 -4.406542 8 C s
136 -4.304013 6 C s 167 -3.762136 7 C py
139 -3.324929 6 C pz 197 3.322662 8 C pz
39 2.894086 2 N s 110 2.459813 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485289D+00
MO Center= -7.9D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.125880 6 C s 165 -7.939396 7 C s
107 -7.710018 5 C s 223 -7.305038 9 C s
252 7.003000 10 C s 111 -5.587775 5 C s
109 -5.238324 5 C py 254 4.480781 10 C py
43 -4.410730 2 N s 110 -3.931854 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488283D+00
MO Center= -2.0D-01, 5.3D-01, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.871509 6 C s 310 -1.459352 12 O s
339 1.377815 13 O s 223 -1.122355 9 C s
165 -1.003336 7 C s 241 0.987799 9 C dyz
107 -0.954424 5 C s 109 -0.861496 5 C py
169 0.851361 7 C s 266 -0.801675 10 C dxx
Vector 299 Occ=0.000000D+00 E= 3.499112D+00
MO Center= -4.0D-01, 6.7D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.193486 12 O s 339 -2.101636 13 O s
282 -1.456391 11 N px 284 1.021442 11 N pz
314 -1.022876 12 O s 154 -1.014013 6 C dyz
343 0.889342 13 O s 122 0.847101 5 C dxy
123 0.715843 5 C dxz 151 0.698182 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.513011D+00
MO Center= -4.6D-01, 5.7D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.866912 7 C s 227 -7.773128 9 C s
200 -4.412232 8 C py 229 -4.283283 9 C py
136 3.980455 6 C s 41 3.412685 2 N py
224 3.346270 9 C px 125 3.227656 5 C dyz
226 3.201378 9 C pz 154 3.126196 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553608D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.180407 9 C s 194 7.820427 8 C s
165 -5.983488 7 C s 43 -4.208483 2 N s
252 4.160211 10 C s 197 -3.116092 8 C pz
255 2.896154 10 C pz 389 2.666798 15 H s
227 -2.623182 9 C s 107 2.570382 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569605D+00
MO Center= -1.4D-02, 2.6D-02, -1.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.246262 12 O s 343 -1.180742 13 O s
241 1.026927 9 C dyz 237 0.993917 9 C dxx
267 0.939347 10 C dxy 213 0.752583 8 C dzz
242 -0.711387 9 C dzz 231 -0.685058 9 C dxx
209 -0.674367 8 C dxy 270 -0.670475 10 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579594D+00
MO Center= -1.4D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.933000 10 C s 223 -8.632168 9 C s
107 -8.285006 5 C s 136 5.364316 6 C s
194 5.357558 8 C s 165 -4.773746 7 C s
196 -4.309770 8 C py 254 4.089833 10 C py
169 4.046282 7 C s 399 -3.621361 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608235D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.899329 4 H px 94 -0.680763 4 H pz
95 -0.519977 4 H px 228 0.420398 9 C px
97 0.394771 4 H pz 93 0.380248 4 H py
230 -0.302884 9 C pz 286 -0.299037 11 N px
199 -0.293378 8 C px 267 -0.270716 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614696D+00
MO Center= -2.3D-01, 5.4D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.074815 8 C s 266 -0.985550 10 C dxx
238 -0.932077 9 C dxy 125 -0.913954 5 C dyz
184 -0.878330 7 C dzz 242 0.864262 9 C dzz
225 -0.849938 9 C py 209 -0.797531 8 C dxy
212 0.785536 8 C dyz 151 0.778904 6 C dxy
Vector 306 Occ=0.000000D+00 E= 3.622792D+00
MO Center= 1.8D-01, 2.3D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.590663 8 C s 225 -6.405209 9 C py
165 -4.804427 7 C s 223 -4.615475 9 C s
196 -3.800695 8 C py 136 3.540719 6 C s
197 -3.105991 8 C pz 254 2.943623 10 C py
409 2.921527 17 H s 248 -2.765197 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668774D+00
MO Center= -2.0D-01, 3.8D-01, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.918675 11 N s 111 -4.324578 5 C s
223 -3.192332 9 C s 252 2.973851 10 C s
110 -2.806940 5 C pz 107 -2.572263 5 C s
138 -2.506664 6 C py 270 -2.391943 10 C dyz
219 2.329335 9 C s 225 2.150134 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710951D+00
MO Center= -1.1D+00, -3.2D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.150310 2 N px 112 -1.066295 5 C px
38 -0.873150 2 N pz 114 0.846399 5 C pz
32 -0.840641 2 N px 339 0.826320 13 O s
267 -0.819874 10 C dxy 343 -0.813916 13 O s
44 0.780962 2 N px 286 -0.736666 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744148D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.459969 10 C s 125 -2.886450 5 C dyz
138 -2.773159 6 C py 41 -2.472669 2 N py
165 -2.322360 7 C s 107 -2.304736 5 C s
180 2.221323 7 C dxy 197 -2.170256 8 C pz
270 2.062695 10 C dyz 110 -2.012885 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804299D+00
MO Center= -2.8D-01, 6.7D-01, -9.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.025243 8 C s 223 17.476084 9 C s
107 17.378273 5 C s 136 -14.818540 6 C s
165 14.366953 7 C s 252 -14.052124 10 C s
167 -6.656317 7 C py 154 6.258380 6 C dyz
254 -6.137523 10 C py 197 6.004309 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833716D+00
MO Center= -1.3D+00, 2.1D-01, -1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.633177 7 C s 252 -7.372244 10 C s
136 -5.781160 6 C s 43 5.118325 2 N s
223 4.970959 9 C s 39 3.782174 2 N s
72 -2.993893 3 O s 194 -2.897249 8 C s
226 -2.909236 9 C pz 14 -2.753385 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843028D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.680671 15 H px 395 -0.579255 15 H px
402 0.550940 16 H px 394 -0.502853 15 H pz
397 0.443524 15 H pz 405 -0.443032 16 H px
404 -0.418439 16 H pz 150 -0.401657 6 C dxx
339 0.395870 13 O s 310 -0.392500 12 O s
Vector 313 Occ=0.000000D+00 E= 3.865831D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856701 17 H px 415 -0.792794 17 H px
314 -0.695380 12 O s 267 -0.686901 10 C dxy
414 -0.645199 17 H pz 339 0.609014 13 O s
417 0.592313 17 H pz 261 0.578353 10 C dxy
286 0.569887 11 N px 228 -0.558345 9 C px
Vector 314 Occ=0.000000D+00 E= 3.897187D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.695533 12 O s 343 -0.689420 13 O s
402 -0.668870 16 H px 405 0.617732 16 H px
392 0.557144 15 H px 395 -0.528590 15 H px
404 0.511257 16 H pz 180 -0.490562 7 C dxy
407 -0.478238 16 H pz 286 -0.460875 11 N px
Vector 315 Occ=0.000000D+00 E= 3.900843D+00
MO Center= -4.8D-01, 4.9D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.768332 7 C s 252 -6.460889 10 C s
194 -5.796299 8 C s 223 5.691338 9 C s
136 -5.263672 6 C s 107 5.152074 5 C s
254 -2.786960 10 C py 285 2.350247 11 N s
226 -2.204724 9 C pz 210 -2.047503 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922168D+00
MO Center= -2.7D-01, 3.0D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.948230 10 C s 169 3.936001 7 C s
223 -3.829798 9 C s 136 -3.612458 6 C s
269 -3.522714 10 C dyy 409 3.296640 17 H s
109 3.035849 5 C py 248 -2.939327 10 C s
41 -2.880954 2 N py 108 -2.797347 5 C px
Vector 317 Occ=0.000000D+00 E= 3.954093D+00
MO Center= -5.7D-01, 6.8D-01, -3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.905426 6 C s 223 -4.527898 9 C s
389 4.264141 15 H s 132 -3.205361 6 C s
43 -3.054866 2 N s 154 2.778456 6 C dyz
151 2.743205 6 C dxy 125 2.400284 5 C dyz
150 -2.222253 6 C dxx 165 -2.135447 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982816D+00
MO Center= -7.3D-01, -2.0D-02, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.057164 7 C s 136 -3.958598 6 C s
111 3.789140 5 C s 43 -3.392860 2 N s
165 3.367752 7 C s 399 2.517542 16 H s
182 -2.182722 7 C dyy 161 -2.084077 7 C s
107 2.048435 5 C s 125 1.847202 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019258D+00
MO Center= -4.3D-01, 1.5D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.343818 10 C s 107 8.853171 5 C s
136 -7.718517 6 C s 165 6.002764 7 C s
223 5.269837 9 C s 227 4.164878 9 C s
226 -4.037219 9 C pz 111 -3.475059 5 C s
248 3.295672 10 C s 103 -3.234901 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028295D+00
MO Center= -5.1D-01, 6.9D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.469871 7 C s 136 -9.265655 6 C s
194 -6.611403 8 C s 107 6.022171 5 C s
182 -5.038831 7 C dyy 399 4.941490 16 H s
223 4.905365 9 C s 161 -4.401947 7 C s
389 -4.106545 15 H s 132 3.834829 6 C s
Vector 321 Occ=0.000000D+00 E= 4.068199D+00
MO Center= -9.4D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.893895 5 C s 252 -2.673251 10 C s
111 -2.259915 5 C s 136 -2.078079 6 C s
255 2.068237 10 C pz 126 -1.757825 5 C dzz
253 1.718377 10 C px 90 1.621062 4 H s
114 -1.566848 5 C pz 10 1.548261 1 O s
Vector 322 Occ=0.000000D+00 E= 4.091700D+00
MO Center= -4.9D-02, 4.6D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.676095 10 C s 269 -4.057302 10 C dyy
248 -3.729824 10 C s 409 3.521109 17 H s
111 2.666441 5 C s 161 2.620699 7 C s
132 -2.379694 6 C s 169 -2.341741 7 C s
194 2.234588 8 C s 239 2.188153 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117170D+00
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.573544 7 C s 39 4.530753 2 N s
136 -4.517184 6 C s 194 -4.401447 8 C s
248 3.802186 10 C s 132 3.529258 6 C s
409 -3.456529 17 H s 190 3.418059 8 C s
103 -3.143064 5 C s 161 -3.115802 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166891D+00
MO Center= 7.3D-02, 2.9D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.511952 9 C s 252 -5.045101 10 C s
165 -4.345552 7 C s 227 -4.321514 9 C s
154 -3.780893 6 C dyz 389 -3.491829 15 H s
169 3.460377 7 C s 399 3.326211 16 H s
136 3.241784 6 C s 151 -3.075919 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193797D+00
MO Center= -3.9D-02, 5.1D-01, 2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -4.205163 7 C s 168 3.956052 7 C pz
107 3.887461 5 C s 139 3.760347 6 C pz
196 -3.293606 8 C py 138 3.144429 6 C py
109 2.936963 5 C py 166 2.531608 7 C px
108 -2.427260 5 C px 39 -2.192386 2 N s
Vector 326 Occ=0.000000D+00 E= 4.194987D+00
MO Center= 5.8D-01, -1.5D-02, 7.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.933227 7 C s 168 -3.398363 7 C pz
139 -3.144270 6 C pz 107 -2.757640 5 C s
196 2.697266 8 C py 138 -2.416818 6 C py
109 -2.305181 5 C py 108 2.107148 5 C px
136 -2.030436 6 C s 166 -1.935138 7 C px
Vector 327 Occ=0.000000D+00 E= 4.232225D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.043526 5 C s 169 -5.798091 7 C s
136 5.145049 6 C s 107 -4.252555 5 C s
125 -3.806824 5 C dyz 122 -3.358426 5 C dxy
109 -3.059797 5 C py 154 -2.699001 6 C dyz
399 -2.495442 16 H s 138 -2.211350 6 C py
Vector 328 Occ=0.000000D+00 E= 4.350492D+00
MO Center= -3.9D-01, -3.6D-01, -7.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.953083 10 C pz 109 5.780676 5 C py
225 -5.002898 9 C py 138 4.923883 6 C py
253 -4.887516 10 C px 226 -4.825103 9 C pz
169 4.486060 7 C s 139 4.317017 6 C pz
168 4.311004 7 C pz 196 -4.095005 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365519D+00
MO Center= -6.9D-02, 6.3D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.467095 9 C dyz 223 -6.731291 9 C s
194 6.398331 8 C s 132 -5.054433 6 C s
209 5.065321 8 C dxy 268 -4.952991 10 C dxz
252 4.726186 10 C s 136 4.583582 6 C s
122 -4.547894 5 C dxy 181 4.559400 7 C dxz
Vector 330 Occ=0.000000D+00 E= 4.468358D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.857218 10 C s 409 -4.090440 17 H s
389 3.673593 15 H s 165 -3.084937 7 C s
269 2.847547 10 C dyy 107 -2.802413 5 C s
194 2.700399 8 C s 111 -2.524288 5 C s
227 2.488353 9 C s 241 2.456412 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592433D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.471502 16 H s 389 4.271593 15 H s
182 3.606261 7 C dyy 107 -2.981273 5 C s
151 2.940804 6 C dxy 152 -2.927217 6 C dxz
165 2.769171 7 C s 111 -2.547344 5 C s
252 -2.533061 10 C s 154 2.464598 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692918D+00
MO Center= 4.9D-01, -7.4D-02, 6.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.487703 5 C s 409 -3.351745 17 H s
269 3.053579 10 C dyy 227 -2.778086 9 C s
239 -2.076958 9 C dxz 285 2.046048 11 N s
103 -1.986738 5 C s 241 1.772692 9 C dyz
126 -1.640901 5 C dzz 252 1.591354 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704933D+00
MO Center= 9.2D-01, -3.6D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.374343 5 C s 227 -2.034692 9 C s
409 -1.850013 17 H s 269 1.760141 10 C dyy
169 -1.730275 7 C s 103 -1.341624 5 C s
296 -1.339319 11 N dxy 252 1.283663 10 C s
223 -1.227882 9 C s 238 1.232502 9 C dxy
Vector 334 Occ=0.000000D+00 E= 4.720275D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.908933 2 N dxx 51 0.909059 2 N dyz
57 -0.798766 2 N dyz 53 -0.758525 2 N dxx
52 -0.592783 2 N dzz 122 -0.563137 5 C dxy
125 0.470088 5 C dyz 58 0.466249 2 N dzz
69 -0.455386 3 O px 48 -0.380189 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.727129D+00
MO Center= 1.1D+00, -6.7D-01, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.246579 11 N s 223 4.468173 9 C s
252 -3.568757 10 C s 194 -3.128881 8 C s
241 2.946659 9 C dyz 111 -2.891604 5 C s
224 -2.608920 9 C px 107 2.590612 5 C s
39 -2.549075 2 N s 225 2.244734 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749580D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.963467 2 N s 103 3.379607 5 C s
248 -3.123176 10 C s 123 3.080712 5 C dxz
39 -2.954417 2 N s 409 2.883842 17 H s
126 2.866768 5 C dzz 132 -2.853456 6 C s
269 -2.816272 10 C dyy 194 2.738150 8 C s
Vector 337 Occ=0.000000D+00 E= 4.753492D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.164784 2 N dxy 48 1.147288 2 N dxy
55 -0.886805 2 N dxz 126 0.855839 5 C dzz
49 0.789264 2 N dxz 56 -0.640922 2 N dyy
52 -0.613779 2 N dzz 50 0.532020 2 N dyy
43 0.515104 2 N s 58 0.484823 2 N dzz
Vector 338 Occ=0.000000D+00 E= 4.810507D+00
MO Center= -2.0D+00, -7.9D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020591 3 O px 61 -0.824625 3 O px
67 -0.766781 3 O pz 63 0.619695 3 O pz
69 -0.618207 3 O px 71 0.474047 3 O pz
66 0.430660 3 O py 52 0.413733 2 N dzz
58 -0.385155 2 N dzz 122 0.375803 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819080D+00
MO Center= 2.3D-01, 9.6D-01, 8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.872653 9 C s 223 3.722261 9 C s
111 3.073390 5 C s 252 -3.079676 10 C s
200 -2.671067 8 C py 165 2.385946 7 C s
241 -2.068235 9 C dyz 239 2.040937 9 C dxz
238 -1.803291 9 C dxy 172 1.750014 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848249D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.315336 12 O s 343 -1.272802 13 O s
295 1.021017 11 N dxx 299 0.981812 11 N dyz
286 -0.968211 11 N px 288 0.739914 11 N pz
340 0.735419 13 O px 289 -0.653429 11 N dxx
293 -0.645889 11 N dyz 228 0.625873 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852504D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.336033 10 C s 226 2.265531 9 C pz
169 -1.840027 7 C s 223 -1.838050 9 C s
194 -1.697989 8 C s 107 -1.664825 5 C s
225 1.647281 9 C py 227 1.579779 9 C s
110 -1.437912 5 C pz 254 1.408107 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857678D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082644 1 O px 3 -0.876005 1 O px
9 -0.818524 1 O pz 11 -0.772776 1 O px
5 0.662314 1 O pz 13 0.582426 1 O pz
44 -0.561673 2 N px 15 0.470964 1 O px
8 0.456355 1 O py 46 0.399067 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883027D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.290930 9 C s 308 0.817882 12 O py
337 -0.803336 13 O py 304 -0.664813 12 O py
338 -0.661461 13 O pz 333 0.658016 13 O py
200 0.650127 8 C py 230 0.644050 9 C pz
169 -0.640710 7 C s 309 0.631347 12 O pz
Vector 344 Occ=0.000000D+00 E= 4.934718D+00
MO Center= -4.4D-01, -8.2D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.674267 5 C s 227 -4.881270 9 C s
142 2.490648 6 C py 269 -1.907829 10 C dyy
172 1.877781 7 C pz 200 -1.708299 8 C py
409 1.575750 17 H s 170 1.549801 7 C px
241 -1.364675 9 C dyz 229 -1.341270 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951572D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.278308 8 C s 252 -1.807753 10 C s
259 -1.763830 10 C pz 230 1.725069 9 C pz
225 -1.628940 9 C py 226 -1.477970 9 C pz
258 -1.308534 10 C py 409 -1.269803 17 H s
45 1.166026 2 N py 269 1.070122 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958626D+00
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.258301 9 C px 343 1.204658 13 O s
199 1.191174 8 C px 365 -1.189050 14 O px
314 -1.003598 12 O s 286 0.954718 11 N px
361 0.940339 14 O px 367 0.885174 14 O pz
369 0.854188 14 O px 201 -0.740907 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975481D+00
MO Center= -2.7D-01, -8.4D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.808750 6 C s 111 2.774198 5 C s
45 -2.004096 2 N py 169 -1.943465 7 C s
194 1.935367 8 C s 14 -1.888390 1 O s
68 -1.704729 3 O s 165 -1.639314 7 C s
72 1.554756 3 O s 252 -1.527079 10 C s
Vector 348 Occ=0.000000D+00 E= 5.007371D+00
MO Center= 2.7D-02, 2.6D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.330694 7 C s 270 -2.693384 10 C dyz
125 2.547937 5 C dyz 227 -2.466919 9 C s
200 -2.101120 8 C py 151 2.005145 6 C dxy
105 1.976559 5 C py 222 -1.978919 9 C pz
251 -1.769845 10 C pz 154 1.725549 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050694D+00
MO Center= 1.0D+00, -3.6D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.745803 11 N s 281 -6.069599 11 N s
111 -3.797578 5 C s 169 2.949557 7 C s
252 2.732317 10 C s 343 -2.730185 13 O s
314 -2.703000 12 O s 224 2.454473 9 C px
225 -2.333633 9 C py 230 -2.234291 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063930D+00
MO Center= -2.5D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.376458 11 N s 281 -3.484516 11 N s
252 3.381802 10 C s 223 -3.032034 9 C s
111 -2.755194 5 C s 152 2.523121 6 C dxz
165 -2.181137 7 C s 226 2.177580 9 C pz
224 2.158597 9 C px 107 -2.134720 5 C s
Vector 351 Occ=0.000000D+00 E= 5.107754D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.522050 11 N dxx 299 1.528985 11 N dyz
339 1.316973 13 O s 310 -1.298281 12 O s
282 1.061329 11 N px 336 1.018922 13 O px
300 -0.917237 11 N dzz 309 -0.779748 12 O pz
284 -0.765015 11 N pz 293 -0.726158 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.194118D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.157113 2 N s 111 -4.409719 5 C s
169 3.150182 7 C s 110 2.588474 5 C pz
285 2.581903 11 N s 125 -2.473451 5 C dyz
72 2.409104 3 O s 55 2.058038 2 N dxz
154 -2.037672 6 C dyz 43 -1.977642 2 N s
Vector 353 Occ=0.000000D+00 E= 5.252832D+00
MO Center= -1.4D+00, -6.0D-01, -2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.265893 2 N s 111 -2.557266 5 C s
122 2.279056 5 C dxy 54 -1.885441 2 N dxy
58 -1.727338 2 N dzz 169 1.686227 7 C s
10 -1.666597 1 O s 42 -1.566304 2 N pz
68 -1.552610 3 O s 35 -1.524179 2 N s
Vector 354 Occ=0.000000D+00 E= 5.325024D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.180964 9 C s 169 -5.027954 7 C s
200 4.127935 8 C py 196 -3.749476 8 C py
225 -3.697952 9 C py 168 2.748821 7 C pz
212 2.547134 8 C dyz 138 2.472967 6 C py
166 2.466372 7 C px 199 -2.316467 8 C px
Vector 355 Occ=0.000000D+00 E= 5.377330D+00
MO Center= -8.9D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.046285 2 N s 125 3.429277 5 C dyz
109 2.818255 5 C py 154 2.645747 6 C dyz
110 2.550507 5 C pz 136 -2.489408 6 C s
72 -2.433518 3 O s 252 -2.394271 10 C s
225 -2.350766 9 C py 122 2.337780 5 C dxy
Vector 356 Occ=0.000000D+00 E= 5.452382D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.658140 11 N s 39 3.579903 2 N s
241 2.833197 9 C dyz 297 -2.766435 11 N dxz
219 2.473606 9 C s 296 2.002936 11 N dxy
285 1.931856 11 N s 230 1.799255 9 C pz
240 1.796031 9 C dyy 110 1.787002 5 C pz
Vector 357 Occ=0.000000D+00 E= 5.689844D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.995899 2 N dyz 124 2.604931 5 C dyy
136 2.515957 6 C s 169 2.493962 7 C s
132 -2.475194 6 C s 123 -2.315022 5 C dxz
125 1.771830 5 C dyz 55 -1.748206 2 N dxz
269 1.675367 10 C dyy 41 1.538886 2 N py
Vector 358 Occ=0.000000D+00 E= 5.906568D+00
MO Center= -2.0D+00, -1.9D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.291532 5 C dxy 39 2.264966 2 N s
110 2.034686 5 C pz 109 1.917136 5 C py
136 -1.884982 6 C s 42 1.834561 2 N pz
54 1.833071 2 N dxy 125 -1.836348 5 C dyz
67 1.536088 3 O pz 57 1.472513 2 N dyz
Vector 359 Occ=0.000000D+00 E= 6.064287D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.606524 11 N s 223 2.461245 9 C s
252 -2.470302 10 C s 277 2.058660 11 N s
107 1.894140 5 C s 194 -1.611707 8 C s
295 1.555884 11 N dxx 307 1.473228 12 O px
165 1.440384 7 C s 300 1.235845 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.219748D+00
MO Center= 4.5D-01, 1.1D+00, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.200419 5 C s 165 2.852278 7 C s
223 2.658452 9 C s 212 -2.545450 8 C dyz
252 -2.548545 10 C s 169 -2.416032 7 C s
210 -2.318869 8 C dxz 399 -2.275171 16 H s
182 2.256328 7 C dyy 213 -2.077929 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244342D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.927007 11 N px 307 1.416470 12 O px
280 -1.386945 11 N pz 343 1.278801 13 O s
314 -1.252364 12 O s 324 -1.195587 12 O dxx
282 1.119595 11 N px 338 -1.073031 13 O pz
357 -1.076042 13 O dyz 279 0.894782 11 N py
Vector 362 Occ=0.000000D+00 E= 6.263566D+00
MO Center= -9.2D-01, -7.5D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.724489 6 C s 223 -2.202321 9 C s
165 -2.067132 7 C s 122 -2.000511 5 C dxy
37 1.945051 2 N py 8 1.898007 1 O py
252 1.894705 10 C s 154 -1.779152 6 C dyz
111 1.683426 5 C s 56 -1.600270 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551349D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893260 1 O dxx 23 -0.756765 1 O dzz
22 0.668714 1 O dyz 24 -0.440798 1 O dxx
80 0.372722 3 O dyz 29 0.368809 1 O dzz
77 -0.364283 3 O dxy 28 -0.333459 1 O dyz
20 0.328869 1 O dxz 76 0.234991 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576039D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038899 13 O dxy 349 0.853068 13 O dxz
321 0.663431 12 O dyy 323 -0.665779 12 O dzz
354 -0.495880 13 O dxy 355 -0.412963 13 O dxz
111 0.351193 5 C s 322 -0.344279 12 O dyz
327 -0.320587 12 O dyy 329 0.319327 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639960D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.163019 12 O dyz 282 0.884150 11 N px
310 -0.709650 12 O s 339 0.710162 13 O s
284 -0.628233 11 N pz 348 -0.596608 13 O dxy
328 -0.591437 12 O dyz 351 -0.560187 13 O dyz
347 0.549564 13 O dxx 354 0.455545 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.644455D+00
MO Center= -2.1D+00, -9.0D-03, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.041554 3 O dxy 81 -0.748489 3 O dzz
78 0.703041 3 O dxz 83 -0.612312 3 O dxy
19 0.468323 1 O dxy 87 0.437622 3 O dzz
84 -0.412375 3 O dxz 76 0.374107 3 O dxx
79 0.374336 3 O dyy 20 0.289904 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653706D+00
MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.958427 9 C s 227 1.651740 9 C s
194 -1.617799 8 C s 20 1.576999 1 O dxz
165 1.364887 7 C s 169 -1.339759 7 C s
252 -1.322325 10 C s 225 1.125823 9 C py
43 -1.092156 2 N s 196 0.952936 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675223D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.834723 3 O dyz 76 0.800505 3 O dxx
86 -0.519658 3 O dyz 82 -0.502328 3 O dxx
81 -0.485410 3 O dzz 380 0.408115 14 O dyz
77 -0.404831 3 O dxy 377 -0.364116 14 O dxy
19 -0.332357 1 O dxy 343 0.333422 13 O s
Vector 369 Occ=0.000000D+00 E= 6.686319D+00
MO Center= 5.0D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.932490 14 O dyz 377 -0.845382 14 O dxy
376 0.647253 14 O dxx 343 0.552137 13 O s
386 -0.499327 14 O dyz 379 -0.467905 14 O dyy
383 0.452224 14 O dxy 286 0.438333 11 N px
310 -0.392214 12 O s 80 -0.384413 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695325D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.748673 10 C s 226 2.939000 9 C pz
225 2.209510 9 C py 194 -1.886448 8 C s
255 1.885227 10 C pz 285 -1.865095 11 N s
196 1.832234 8 C py 169 -1.493458 7 C s
136 -1.341759 6 C s 227 1.335035 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705753D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.184273 11 N s 223 -2.653562 9 C s
225 1.981100 9 C py 281 1.654377 11 N s
224 -1.258736 9 C px 322 1.165884 12 O dyz
368 -1.092459 14 O s 252 1.083297 10 C s
229 1.075155 9 C py 39 -1.062310 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775921D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.082323 12 O dxy 320 0.872096 12 O dxz
325 -0.781180 12 O dxy 352 -0.688760 13 O dzz
350 0.648108 13 O dyy 326 -0.623541 12 O dxz
296 -0.505925 11 N dxy 358 0.495499 13 O dzz
356 -0.461910 13 O dyy 351 -0.348635 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788748D+00
MO Center= 1.0D+00, 1.2D+00, 2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.781304 10 C s 226 2.117555 9 C pz
223 -1.885023 9 C s 209 -1.684394 8 C dxy
241 -1.562241 9 C dyz 255 1.516053 10 C pz
169 -1.465804 7 C s 225 1.405885 9 C py
212 -1.261574 8 C dyz 165 -1.250403 7 C s
Vector 374 Occ=0.000000D+00 E= 6.790429D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.172913 1 O dxy 25 -0.839098 1 O dxy
22 -0.827332 1 O dyz 28 0.593978 1 O dyz
20 0.589303 1 O dxz 21 0.546530 1 O dyy
77 -0.529351 3 O dxy 26 -0.421335 1 O dxz
252 -0.402557 10 C s 27 -0.379141 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.842583D+00
MO Center= 1.9D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.915696 12 O dxy 320 0.862312 12 O dxz
107 -0.825720 5 C s 325 -0.633947 12 O dxy
326 -0.600745 12 O dxz 352 0.576495 13 O dzz
348 -0.561021 13 O dxy 350 -0.554534 13 O dyy
268 -0.490703 10 C dxz 43 0.484652 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873138D+00
MO Center= -1.4D+00, -7.5D-01, -2.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.098883 2 N s 252 -1.598037 10 C s
223 1.382543 9 C s 136 -1.310167 6 C s
43 1.237790 2 N s 111 -1.122584 5 C s
109 1.096631 5 C py 255 -1.061675 10 C pz
110 0.955212 5 C pz 19 0.911769 1 O dxy
Vector 377 Occ=0.000000D+00 E= 6.873620D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.912218 12 O dxz 349 0.897642 13 O dxz
319 0.890775 12 O dxy 282 -0.681823 11 N px
348 -0.637547 13 O dxy 325 -0.592756 12 O dxy
326 0.572425 12 O dxz 355 -0.560085 13 O dxz
310 0.548945 12 O s 39 -0.524940 2 N s
Vector 378 Occ=0.000000D+00 E= 6.915408D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916248 14 O dzz 377 0.904973 14 O dxy
378 0.741227 14 O dxz 387 0.676915 14 O dzz
383 -0.663622 14 O dxy 376 0.654109 14 O dxx
384 -0.543514 14 O dxz 382 -0.481924 14 O dxx
209 -0.462929 8 C dxy 213 0.448830 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025803D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.458966 2 N s 68 -2.134892 3 O s
110 2.103047 5 C pz 252 -1.688277 10 C s
78 1.398985 3 O dxz 42 1.350119 2 N pz
41 1.242693 2 N py 126 -1.219402 5 C dzz
136 -1.207529 6 C s 84 -1.187789 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052469D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.527358 5 C s 169 -1.766069 7 C s
223 -1.678838 9 C s 227 -1.464819 9 C s
252 1.040476 10 C s 219 0.990008 9 C s
142 0.909354 6 C py 39 -0.897060 2 N s
285 -0.890065 11 N s 107 0.855072 5 C s
Vector 381 Occ=0.000000D+00 E= 7.128004D+00
MO Center= -1.7D+00, -2.7D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.847157 3 O s 109 2.853138 5 C py
136 -2.850212 6 C s 72 -2.303969 3 O s
252 2.144015 10 C s 41 -2.056306 2 N py
43 2.020654 2 N s 70 -2.010545 3 O py
40 1.972769 2 N px 89 -1.941755 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174776D+00
MO Center= 7.5D-01, 1.5D+00, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.434436 9 C s 212 2.016932 8 C dyz
169 1.921695 7 C s 68 -1.777689 3 O s
211 1.191388 8 C dyy 165 -1.141919 7 C s
210 -1.140339 8 C dxz 378 1.087881 14 O dxz
384 -1.075832 14 O dxz 241 1.064398 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214267D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.664799 12 O s 339 -3.663182 13 O s
282 -2.352032 11 N px 284 1.703708 11 N pz
311 -1.577286 12 O px 342 1.246617 13 O pz
351 -1.185851 13 O dyz 283 -1.091857 11 N py
357 0.957816 13 O dyz 341 -0.939873 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255383D+00
MO Center= 6.4D-01, 1.3D+00, 1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.923329 14 O s 165 -5.637857 7 C s
223 -5.487878 9 C s 252 5.112666 10 C s
197 -4.370388 8 C pz 194 4.346462 8 C s
136 3.367450 6 C s 213 -2.845218 8 C dzz
371 -2.765243 14 O pz 190 -2.687121 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258397D+00
MO Center= -8.4D-01, -9.4D-01, -1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.425238 1 O s 41 3.373351 2 N py
368 3.121804 14 O s 165 -2.835327 7 C s
136 2.612029 6 C s 12 2.347234 1 O py
111 2.260495 5 C s 109 -2.109399 5 C py
197 -1.828865 8 C pz 223 -1.705212 9 C s
Vector 386 Occ=0.000000D+00 E= 7.274175D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.924190 5 C s 41 1.869658 2 N py
72 -1.858955 3 O s 71 -1.704792 3 O pz
89 -1.711713 4 H s 86 1.689348 3 O dyz
80 -1.613854 3 O dyz 109 -1.268998 5 C py
69 -1.206804 3 O px 83 1.165249 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295323D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.289686 11 N s 227 -3.324630 9 C s
339 3.303229 13 O s 310 3.284999 12 O s
230 -3.174967 9 C pz 228 -2.946425 9 C px
169 2.688084 7 C s 277 -1.910787 11 N s
282 -1.759413 11 N px 200 -1.746400 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517660D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.324209 5 C s 132 4.678001 6 C s
107 4.024762 5 C s 169 -3.990082 7 C s
161 3.416173 7 C s 165 3.005714 7 C s
43 -2.989406 2 N s 248 2.673937 10 C s
103 2.641795 5 C s 136 2.403174 6 C s
Vector 389 Occ=0.000000D+00 E= 8.550792D+00
MO Center= -4.5D-03, 1.7D-01, 8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.475806 10 C s 223 4.342345 9 C s
111 3.649164 5 C s 219 3.175507 9 C s
285 -3.001887 11 N s 161 -2.918108 7 C s
252 2.541761 10 C s 169 -2.281256 7 C s
132 -2.067557 6 C s 136 -2.020663 6 C s
Vector 390 Occ=0.000000D+00 E= 8.665165D+00
MO Center= -1.1D-01, 6.1D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.759900 5 C s 111 -4.015431 5 C s
190 -3.674879 8 C s 103 3.623388 5 C s
285 3.430675 11 N s 169 3.371981 7 C s
194 -3.041251 8 C s 223 -2.984856 9 C s
219 -2.868825 9 C s 161 -2.524433 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743297D+00
MO Center= -4.9D-02, 8.7D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.808963 8 C s 107 5.445279 5 C s
190 4.371626 8 C s 103 2.902641 5 C s
213 -2.439778 8 C dzz 202 -2.382170 8 C dxx
207 -2.391555 8 C dzz 205 -2.358242 8 C dyy
165 -2.272169 7 C s 211 -2.233542 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808505D+00
MO Center= -2.3D-01, 6.8D-01, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.529339 7 C s 136 5.427316 6 C s
223 5.176609 9 C s 169 5.020278 7 C s
227 -4.878433 9 C s 252 -4.834670 10 C s
219 2.810070 9 C s 132 2.758885 6 C s
161 -2.719828 7 C s 248 -2.697824 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895334D+00
MO Center= -1.9D-01, 5.9D-01, 7.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.477766 10 C s 223 6.878704 9 C s
165 6.596116 7 C s 136 -6.412893 6 C s
194 -6.265332 8 C s 107 6.025482 5 C s
248 -2.499990 10 C s 132 -2.325232 6 C s
161 2.305655 7 C s 219 2.167408 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256563D+01
MO Center= 4.3D-01, -7.6D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.351939 11 N s 281 -5.306142 11 N s
39 4.944667 2 N s 35 4.225222 2 N s
111 3.756557 5 C s 289 2.507460 11 N dxx
292 2.511610 11 N dyy 294 2.510719 11 N dzz
169 -2.146638 7 C s 47 -2.036101 2 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258440D+01
MO Center= -1.9D-01, -6.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.441810 2 N s 111 5.596698 5 C s
35 5.160499 2 N s 277 4.362981 11 N s
281 4.260184 11 N s 169 -2.990311 7 C s
47 -2.514767 2 N dxx 52 -2.512531 2 N dzz
50 -2.498964 2 N dyy 53 -2.162054 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760940D+01
MO Center= 5.1D-01, -8.4D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.038396 2 N s 169 4.872095 7 C s
335 -4.281097 13 O s 306 -4.224722 12 O s
64 3.977042 3 O s 339 -3.979926 13 O s
310 -3.927027 12 O s 72 -3.666929 3 O s
68 3.632315 3 O s 111 -3.365871 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764556D+01
MO Center= -3.6D-01, -3.8D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.246296 5 C s 227 -7.766354 9 C s
43 -6.657898 2 N s 72 4.875651 3 O s
64 -4.792616 3 O s 68 -4.594492 3 O s
142 3.527165 6 C py 285 -3.413122 11 N s
169 -3.323402 7 C s 10 -3.089180 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769872D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.110123 14 O s 364 7.027547 14 O s
111 6.390996 5 C s 227 -4.444952 9 C s
223 -4.315098 9 C s 165 -3.554753 7 C s
194 3.445405 8 C s 376 -3.148625 14 O dxx
381 -3.159522 14 O dzz 379 -3.143490 14 O dyy
Vector 399 Occ=0.000000D+00 E= 1.775865D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.247946 1 O s 10 -7.091894 1 O s
6 -6.263934 1 O s 72 -5.048068 3 O s
45 4.814688 2 N py 68 4.240887 3 O s
64 3.900559 3 O s 43 -3.633256 2 N s
169 3.085961 7 C s 18 2.818694 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777391D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.901521 12 O s 343 -5.902027 13 O s
310 -5.653569 12 O s 339 5.597020 13 O s
306 -5.313464 12 O s 335 5.238194 13 O s
286 -3.134051 11 N px 318 2.372856 12 O dxx
321 2.364401 12 O dyy 323 2.364610 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469180D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.249609 5 C s 169 -6.987040 7 C s
165 4.557140 7 C s 223 4.402723 9 C s
161 3.661894 7 C s 285 -3.655126 11 N s
107 3.488490 5 C s 132 3.284918 6 C s
43 -2.794076 2 N s 157 -2.719315 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554865D+01
MO Center= 7.6D-02, 8.0D-01, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.244905 8 C s 165 -6.520808 7 C s
169 3.991140 7 C s 190 3.630516 8 C s
252 -3.637995 10 C s 136 3.386203 6 C s
186 -3.221573 8 C s 248 -2.954409 10 C s
213 -2.468487 8 C dzz 211 -2.413989 8 C dyy
Vector 403 Occ=0.000000D+00 E= 3.564394D+01
MO Center= -3.4D-01, 6.1D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.162155 5 C s 223 4.062992 9 C s
285 -4.055217 11 N s 169 -3.916341 7 C s
136 -3.744015 6 C s 248 3.649121 10 C s
132 -3.525477 6 C s 111 3.472421 5 C s
219 2.591037 9 C s 128 2.543082 6 C s
Vector 404 Occ=0.000000D+00 E= 3.567564D+01
MO Center= -2.9D-01, 1.2D+00, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.013090 9 C s 227 -5.121390 9 C s
136 4.953213 6 C s 194 -4.967035 8 C s
165 -3.483073 7 C s 132 3.387325 6 C s
161 -3.285995 7 C s 128 -2.669537 6 C s
200 -2.435454 8 C py 252 -2.427663 10 C s
Vector 405 Occ=0.000000D+00 E= 3.596209D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.315664 5 C s 103 4.992738 5 C s
99 -4.257569 5 C s 124 -3.291789 5 C dyy
126 -3.282988 5 C dzz 43 -3.139008 2 N s
252 -3.144540 10 C s 121 -3.051327 5 C dxx
169 2.808419 7 C s 115 -2.664204 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632510D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.701385 9 C s 252 -5.826452 10 C s
194 -4.303833 8 C s 219 3.993291 9 C s
248 -3.927086 10 C s 215 -3.050165 9 C s
132 -2.963117 6 C s 169 2.825018 7 C s
244 2.715070 10 C s 161 2.465220 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058146D+01
MO Center= 3.9D-01, -7.6D-01, 9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.849744 11 N s 39 5.706550 2 N s
111 5.228877 5 C s 277 -4.323747 11 N s
273 3.451434 11 N s 35 3.395675 2 N s
31 -2.889717 2 N s 169 -2.685590 7 C s
298 2.090109 11 N dyy 272 -2.030194 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085150D+01
MO Center= -1.4D-01, -6.8D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.538828 2 N s 111 6.204308 5 C s
281 5.112644 11 N s 35 4.049562 2 N s
169 -3.744538 7 C s 277 3.670895 11 N s
31 -3.471322 2 N s 273 -2.903021 11 N s
53 -2.309094 2 N dxx 56 -2.251235 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706860D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.841014 9 C s 339 4.952217 13 O s
310 4.798686 12 O s 285 3.721977 11 N s
335 3.596177 13 O s 343 -3.574831 13 O s
306 3.503517 12 O s 314 -3.457734 12 O s
200 3.403931 8 C py 169 -3.216096 7 C s
Vector 410 Occ=0.000000D+00 E= 6.721010D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.527523 14 O s 223 -5.381443 9 C s
364 4.921552 14 O s 360 -4.270894 14 O s
165 -3.904863 7 C s 194 3.465430 8 C s
252 3.295044 10 C s 285 3.227814 11 N s
197 -3.186033 8 C pz 136 3.111851 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753109D+01
MO Center= -1.3D+00, -1.2D+00, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.071854 5 C s 43 -10.615641 2 N s
227 -8.225295 9 C s 14 7.402936 1 O s
10 -6.746884 1 O s 142 4.351329 6 C py
6 -4.290857 1 O s 169 -3.996820 7 C s
2 3.661837 1 O s 72 3.592528 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754093D+01
MO Center= 1.9D+00, -1.1D+00, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.656458 12 O s 343 -6.354547 13 O s
310 -5.912078 12 O s 339 5.516415 13 O s
306 -3.743668 12 O s 286 -3.543871 11 N px
335 3.458443 13 O s 302 3.189941 12 O s
331 -2.949090 13 O s 288 2.490878 11 N pz
Vector 413 Occ=0.000000D+00 E= 6.769081D+01
MO Center= -1.9D+00, -2.7D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.400087 3 O s 111 7.438306 5 C s
68 -6.785057 3 O s 14 -6.617146 1 O s
169 -5.967895 7 C s 45 -5.337633 2 N py
10 4.790124 1 O s 64 -4.386008 3 O s
60 3.742915 3 O s 44 3.021477 2 N px
center of mass
--------------
x = 0.06448382 y = -0.02503385 z = 0.07146773
moments of inertia (a.u.)
------------------
3168.429498020039 211.274554052945 -1473.061518960804
211.274554052945 3525.832041828598 -179.956612076345
-1473.061518960804 -179.956612076345 2315.594783129405
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.895086 -1.673264 -1.673264 1.451443
1 0 1 0 0.294033 -0.067063 -0.067063 0.428159
1 0 0 1 -2.363425 -2.251302 -2.251302 2.139179
2 2 0 0 -55.750710 -371.467498 -371.467498 687.184285
2 1 1 0 -1.393070 57.082463 57.082463 -115.557996
2 1 0 1 0.396608 -377.870565 -377.870565 756.137738
2 0 2 0 -55.481790 -286.912613 -286.912613 518.343436
2 0 1 1 -1.073657 -46.899808 -46.899808 92.725959
2 0 0 2 -56.654069 -589.437696 -589.437696 1122.221323
Line search:
step= 1.00 grad=-1.7D-05 hess= 7.2D-06 energy= -715.945214 mode=downhill
new step= 1.17 predicted energy= -715.945214
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 -1.19750481 -1.68304485 -2.53121859
2 N 7.0000 -1.37113195 -0.53378012 -2.11896540
3 O 8.0000 -2.27151718 0.28156669 -2.85305610
4 H 1.0000 -2.54283846 -0.34151769 -3.55981235
5 C 6.0000 -0.81138258 0.06531414 -1.04484597
6 C 6.0000 -1.11503007 1.42362220 -0.69533302
7 C 6.0000 -0.53138229 1.98614856 0.39542030
8 C 6.0000 0.41323388 1.26201915 1.25320970
9 C 6.0000 0.67439576 -0.13200656 0.82207288
10 C 6.0000 0.10158022 -0.71079302 -0.26014090
11 N 7.0000 1.62029725 -0.90189116 1.64841988
12 O 8.0000 2.81251491 -0.78999515 1.36502901
13 O 8.0000 1.13831186 -1.56890609 2.56371860
14 O 8.0000 0.94630030 1.75928394 2.24853224
15 H 1.0000 -1.81209763 1.98569444 -1.31290465
16 H 1.0000 -0.74408889 3.01504548 0.68399360
17 H 1.0000 0.31182351 -1.73958337 -0.54931295
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 770.3729977601
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4556290172 0.4289736072 2.1438643353
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35639E-07
Largest S eigenvalue : 8.32291E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.36D-07 2.06D-06 2.54D-06 8.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 3507.9
Time prior to 1st pass: 3508.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9452132884 -1.49D+03 1.13D-05 3.92D-06 3542.8
d= 0,ls=0.0,diis 2 -715.9452129884 3.00D-07 6.55D-06 7.30D-06 3578.4
Total DFT energy = -715.945212988414
One electron energy = -2506.063956125688
Coulomb energy = 1109.575844150987
Exchange-Corr. energy = -89.830098773766
Nuclear repulsion energy = 770.372997760054
Numeric. integr. density = 93.999982784339
Total iterative time = 70.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887275D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461765 3 O s
111 -0.080685 5 C s 72 -0.060603 3 O s
169 0.050297 7 C s 68 0.047812 3 O s
43 0.042332 2 N s 227 0.025477 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883332D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461812 1 O s
14 -0.065714 1 O s 43 0.059058 2 N s
10 0.051860 1 O s 111 -0.048495 5 C s
227 0.038576 9 C s 45 -0.028595 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880717D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553241 12 O s 302 0.461893 12 O s
314 -0.049137 12 O s 310 0.047828 12 O s
227 0.039373 9 C s 111 -0.026539 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880661D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553240 13 O s 331 0.461894 13 O s
343 -0.048917 13 O s 339 0.047770 13 O s
227 0.039201 9 C s 111 -0.028407 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875734D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461889 14 O s
368 0.054503 14 O s 223 -0.035845 9 C s
165 -0.028072 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423683D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455852 2 N s
39 0.064193 2 N s 111 0.063326 5 C s
169 -0.036128 7 C s 35 0.025672 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422759D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455912 11 N s
281 0.053343 11 N s 277 0.028128 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996269D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565787 8 C s 186 0.450748 8 C s
194 0.064840 8 C s 190 0.035985 8 C s
111 0.028686 5 C s 169 -0.025151 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995749D+00
MO Center= -8.1D-01, 6.5D-02, -1.0D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565823 5 C s 99 0.450341 5 C s
107 0.076115 5 C s 103 0.032058 5 C s
126 -0.027692 5 C dzz 43 -0.027524 2 N s
124 -0.026418 5 C dyy 121 -0.025442 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.977980D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450440 9 C s
223 0.078506 9 C s 111 0.050231 5 C s
219 0.034499 9 C s 285 -0.028144 11 N s
237 -0.025843 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955666D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565760 10 C s 244 0.450438 10 C s
111 0.075812 5 C s 169 -0.071936 7 C s
248 0.046602 10 C s 165 0.031820 7 C s
252 0.031073 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949734D+00
MO Center= -1.1D+00, 1.4D+00, -7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565709 6 C s 128 0.450559 6 C s
132 0.046071 6 C s 227 -0.044027 9 C s
111 0.043272 5 C s 136 0.035269 6 C s
223 0.026284 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933329D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565677 7 C s 157 0.450680 7 C s
165 0.053760 7 C s 111 0.040347 5 C s
161 0.039576 7 C s 169 -0.032905 7 C s
252 0.027649 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158092D+00
MO Center= -1.5D+00, -7.5D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374418 2 N s 6 0.302414 1 O s
64 0.237399 3 O s 10 0.183265 1 O s
68 0.131301 3 O s 31 -0.129073 2 N s
39 0.117279 2 N s 2 -0.103755 1 O s
8 0.095097 1 O py 111 0.090477 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151501D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396482 11 N s 306 0.264473 12 O s
335 0.263462 13 O s 281 0.150883 11 N s
310 0.148598 12 O s 339 0.148136 13 O s
273 -0.139464 11 N s 285 0.123974 11 N s
272 -0.093717 11 N s 302 -0.090061 12 O s
Vector 16 Occ=2.000000D+00 E=-1.013828D+00
MO Center= -1.9D+00, -3.9D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.445100 3 O s 68 0.296027 3 O s
6 -0.289971 1 O s 10 -0.212409 1 O s
60 -0.147827 3 O s 37 0.136817 2 N py
2 0.098907 1 O s 59 -0.096819 3 O s
33 0.093035 2 N py 88 0.075640 4 H s
Vector 17 Occ=2.000000D+00 E=-9.908585D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359165 12 O s 335 -0.360077 13 O s
310 0.224860 12 O s 339 -0.225946 13 O s
278 0.162251 11 N px 302 -0.120043 12 O s
331 0.120393 13 O s 280 -0.116361 11 N pz
274 0.114027 11 N px 307 -0.090514 12 O px
Vector 18 Occ=2.000000D+00 E=-9.674490D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463933 14 O s 368 0.331299 14 O s
190 0.221150 8 C s 360 -0.158830 14 O s
194 0.130592 8 C s 359 -0.104277 14 O s
186 -0.098838 8 C s 367 -0.092467 14 O pz
252 0.081660 10 C s 193 0.077084 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.652702D-01
MO Center= -8.8D-01, -6.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324207 5 C s 35 0.185932 2 N s
6 -0.172551 1 O s 248 0.168322 10 C s
132 0.155567 6 C s 10 -0.134510 1 O s
99 -0.117911 5 C s 38 0.114258 2 N pz
64 -0.112355 3 O s 219 0.107987 9 C s
Vector 20 Occ=2.000000D+00 E=-8.004143D-01
MO Center= 4.1D-02, -1.3D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.301139 9 C s 35 -0.184863 2 N s
248 0.184639 10 C s 285 -0.134565 11 N s
6 0.123312 1 O s 39 -0.115627 2 N s
223 0.113242 9 C s 364 -0.111506 14 O s
215 -0.109032 9 C s 161 0.102072 7 C s
Vector 21 Occ=2.000000D+00 E=-7.548559D-01
MO Center= -2.9D-01, 8.6D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289521 7 C s 132 0.284810 6 C s
219 -0.162773 9 C s 285 0.130655 11 N s
165 0.112053 7 C s 157 -0.105652 7 C s
128 -0.104651 6 C s 35 -0.103904 2 N s
111 -0.099891 5 C s 248 -0.098702 10 C s
Vector 22 Occ=2.000000D+00 E=-6.932833D-01
MO Center= -4.2D-03, -2.7D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.292115 10 C s 111 -0.219671 5 C s
35 -0.165391 2 N s 277 -0.165566 11 N s
285 0.148846 11 N s 103 0.138049 5 C s
306 0.117820 12 O s 252 0.116769 10 C s
335 0.116162 13 O s 161 -0.103158 7 C s
Vector 23 Occ=2.000000D+00 E=-6.422995D-01
MO Center= -2.1D-01, 6.6D-01, 9.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.246197 8 C s 132 0.242534 6 C s
277 0.156208 11 N s 35 -0.148747 2 N s
364 0.132921 14 O s 161 -0.129638 7 C s
103 0.121004 5 C s 368 0.113344 14 O s
136 0.112542 6 C s 10 0.108158 1 O s
Vector 24 Occ=2.000000D+00 E=-6.040044D-01
MO Center= -1.1D+00, -3.1D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.296264 5 C s 169 -0.192416 7 C s
38 -0.172199 2 N pz 67 0.165790 3 O pz
36 -0.153375 2 N px 65 0.140406 3 O px
34 -0.114982 2 N pz 248 0.113954 10 C s
63 0.112098 3 O pz 71 0.110314 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880572D-01
MO Center= 1.3D-02, 5.4D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.222651 7 C s 169 -0.199528 7 C s
248 0.171274 10 C s 111 0.168588 5 C s
190 -0.159759 8 C s 221 -0.138116 9 C py
103 -0.130616 5 C s 192 0.125337 8 C py
219 -0.111776 9 C s 134 0.097627 6 C py
Vector 26 Occ=2.000000D+00 E=-5.361769D-01
MO Center= 4.9D-01, -6.1D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.229565 5 C s 277 0.228139 11 N s
227 -0.222056 9 C s 306 -0.199318 12 O s
335 -0.198345 13 O s 310 -0.193418 12 O s
339 -0.191623 13 O s 285 0.143849 11 N s
219 -0.123983 9 C s 10 -0.118163 1 O s
Vector 27 Occ=2.000000D+00 E=-5.330880D-01
MO Center= -7.9D-01, -7.9D-01, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303449 1 O s 6 0.269211 1 O s
8 -0.200544 1 O py 111 -0.188279 5 C s
35 -0.161940 2 N s 37 0.154737 2 N py
4 -0.141496 1 O py 227 0.139451 9 C s
12 -0.120896 1 O py 67 0.107748 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.111399D-01
MO Center= -1.4D+00, -5.8D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252517 2 N px 38 -0.189690 2 N pz
40 0.165531 2 N px 32 0.164198 2 N px
7 0.140796 1 O px 42 -0.124601 2 N pz
34 -0.123326 2 N pz 65 0.111109 3 O px
9 -0.106147 1 O pz 37 0.105141 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041825D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.214804 11 N py 280 0.154883 11 N pz
275 0.141051 11 N py 283 0.128029 11 N py
308 0.108970 12 O py 276 0.101252 11 N pz
337 0.101282 13 O py 284 0.098287 11 N pz
251 -0.096821 10 C pz 200 -0.095130 8 C py
Vector 30 Occ=2.000000D+00 E=-4.949253D-01
MO Center= 2.4D-01, -6.2D-03, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.315996 7 C s 227 -0.240082 9 C s
285 0.205682 11 N s 230 -0.193634 9 C pz
200 -0.159921 8 C py 103 -0.147559 5 C s
111 -0.144708 5 C s 228 -0.144073 9 C px
278 0.127601 11 N px 389 0.114286 15 H s
Vector 31 Occ=2.000000D+00 E=-4.778862D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.251994 12 O s 339 -0.251756 13 O s
307 0.225289 12 O px 306 0.217440 12 O s
335 -0.217486 13 O s 278 -0.193371 11 N px
338 -0.174187 13 O pz 303 0.157260 12 O px
311 0.143638 12 O px 280 0.142660 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.564978D-01
MO Center= -1.5D-01, 2.1D-01, -8.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.200601 8 C s 368 -0.159557 14 O s
364 -0.156644 14 O s 250 -0.138491 10 C py
409 0.130345 17 H s 219 -0.120462 9 C s
251 -0.116235 10 C pz 246 -0.100969 10 C py
367 -0.101035 14 O pz 408 0.101033 17 H s
Vector 33 Occ=2.000000D+00 E=-4.518035D-01
MO Center= -2.3D-01, 3.6D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.204938 7 C s 135 0.134375 6 C pz
227 -0.133429 9 C s 68 0.130023 3 O s
164 -0.126552 7 C pz 64 0.116227 3 O s
279 -0.111368 11 N py 280 -0.109478 11 N pz
66 0.107410 3 O py 111 -0.106828 5 C s
Vector 34 Occ=2.000000D+00 E=-4.494000D-01
MO Center= -1.1D+00, -6.0D-02, -1.5D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.232102 3 O py 68 0.227410 3 O s
111 -0.193877 5 C s 70 0.172755 3 O py
64 0.163346 3 O s 62 0.161887 3 O py
169 0.139110 7 C s 89 -0.129794 4 H s
37 -0.127539 2 N py 8 0.122548 1 O py
Vector 35 Occ=2.000000D+00 E=-4.283371D-01
MO Center= -3.3D-01, 9.0D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194748 7 C py 250 0.153970 10 C py
399 0.152736 16 H s 159 0.136893 7 C py
409 -0.122811 17 H s 398 0.110406 16 H s
111 0.105892 5 C s 246 0.105546 10 C py
389 0.101997 15 H s 135 -0.100775 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.010037D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169165 8 C px 365 0.141536 14 O px
193 -0.128886 8 C pz 369 0.115119 14 O px
220 0.111342 9 C px 187 0.108303 8 C px
367 -0.102159 14 O pz 162 0.096623 7 C px
361 0.096192 14 O px 195 0.094527 8 C px
Vector 37 Occ=2.000000D+00 E=-3.844831D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233646 14 O pz 368 0.227311 14 O s
193 -0.185498 8 C pz 364 0.182408 14 O s
363 0.166588 14 O pz 371 0.155464 14 O pz
366 0.143059 14 O py 189 -0.125823 8 C pz
191 -0.114135 8 C px 365 0.111651 14 O px
Vector 38 Occ=2.000000D+00 E=-3.732055D-01
MO Center= -3.5D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.249651 7 C s 227 -0.171340 9 C s
163 0.157466 7 C py 134 -0.154472 6 C py
399 0.149720 16 H s 105 0.146764 5 C py
200 -0.133249 8 C py 192 -0.132355 8 C py
398 0.121478 16 H s 250 -0.111673 10 C py
Vector 39 Occ=2.000000D+00 E=-3.470575D-01
MO Center= -1.4D+00, 2.6D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.265510 3 O px 69 0.237197 3 O px
67 -0.201304 3 O pz 61 0.181398 3 O px
71 -0.179788 3 O pz 63 -0.137538 3 O pz
66 0.112614 3 O py 365 0.104391 14 O px
70 0.100568 3 O py 104 -0.098595 5 C px
Vector 40 Occ=2.000000D+00 E=-3.393403D-01
MO Center= -6.6D-01, 6.4D-02, -8.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.180539 1 O px 11 0.155840 1 O px
365 0.138807 14 O px 9 -0.137688 1 O pz
65 -0.128594 3 O px 3 0.123566 1 O px
13 -0.118849 1 O pz 104 -0.117129 5 C px
69 -0.116123 3 O px 369 0.115402 14 O px
Vector 41 Occ=2.000000D+00 E=-3.112028D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296301 1 O pz 13 0.265907 1 O pz
7 0.257038 1 O px 11 0.237006 1 O px
5 0.204445 1 O pz 3 0.178629 1 O px
66 -0.176217 3 O py 70 -0.156461 3 O py
43 -0.142947 2 N s 227 0.139136 9 C s
Vector 42 Occ=2.000000D+00 E=-3.038956D-01
MO Center= 4.3D-01, 5.5D-02, 6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.169411 12 O pz 336 -0.160147 13 O px
220 -0.144105 9 C px 313 0.144275 12 O pz
133 0.137044 6 C px 340 -0.133837 13 O px
305 0.117749 12 O pz 162 0.115118 7 C px
332 -0.112178 13 O px 224 -0.110985 9 C px
Vector 43 Occ=2.000000D+00 E=-2.974038D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275921 12 O py 337 -0.245147 13 O py
312 0.237623 12 O py 341 -0.213728 13 O py
338 -0.193366 13 O pz 304 0.188842 12 O py
333 -0.166919 13 O py 342 -0.163994 13 O pz
309 0.151167 12 O pz 334 -0.132846 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.777896D-01
MO Center= 1.8D+00, -9.7D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.208337 13 O px 340 -0.197439 13 O px
111 0.190566 5 C s 309 -0.184587 12 O pz
227 -0.179400 9 C s 313 -0.172183 12 O pz
308 0.158447 12 O py 307 -0.155989 12 O px
312 0.145875 12 O py 332 -0.144081 13 O px
Vector 45 Occ=2.000000D+00 E=-2.623145D-01
MO Center= 8.0D-01, -2.2D-01, 9.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.237112 13 O px 340 0.208033 13 O px
309 -0.190465 12 O pz 313 -0.168790 12 O pz
332 0.163526 13 O px 308 0.145207 12 O py
305 -0.131223 12 O pz 312 0.129364 12 O py
162 0.121836 7 C px 249 -0.105633 10 C px
Vector 46 Occ=2.000000D+00 E=-2.378482D-01
MO Center= 5.6D-03, -1.2D-01, -6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153388 1 O px 11 0.148416 1 O px
336 -0.140613 13 O px 365 -0.130370 14 O px
340 -0.125348 13 O px 309 0.123710 12 O pz
104 -0.120035 5 C px 220 0.120230 9 C px
9 -0.115093 1 O pz 369 -0.114485 14 O px
Vector 47 Occ=2.000000D+00 E=-2.338594D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.332892 14 O py 169 0.320631 7 C s
370 -0.305238 14 O py 227 -0.284530 9 C s
362 -0.231266 14 O py 365 0.196709 14 O px
200 -0.191700 8 C py 369 0.182537 14 O px
285 0.178291 11 N s 196 0.149043 8 C py
Vector 48 Occ=0.000000D+00 E=-1.654575D-01
MO Center= -5.6D-01, 5.0D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222684 2 N px 36 0.215789 2 N px
11 -0.167986 1 O px 42 -0.168021 2 N pz
38 -0.163523 2 N pz 7 -0.158303 1 O px
32 0.142294 2 N px 365 -0.140597 14 O px
369 -0.133720 14 O px 13 0.127333 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268406D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305825 11 N py 279 0.284995 11 N py
227 0.240046 9 C s 284 0.240634 11 N pz
280 0.223913 11 N pz 312 -0.223993 12 O py
341 -0.222344 13 O py 308 -0.207821 12 O py
337 -0.208386 13 O py 275 0.188271 11 N py
Vector 50 Occ=0.000000D+00 E=-8.627951D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239395 9 C px 166 -0.233164 7 C px
137 0.221646 6 C px 253 -0.222430 10 C px
257 -0.209183 10 C px 170 -0.206956 7 C px
141 0.195933 6 C px 220 0.188564 9 C px
228 0.182245 9 C px 226 -0.178017 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.587012D-02
MO Center= -2.2D+00, -6.7D-02, -3.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.252778 5 C s 227 -0.906806 9 C s
391 -0.804250 15 H s 169 -0.799694 7 C s
142 0.686103 6 C py 91 -0.642796 4 H s
411 -0.528938 17 H s 172 0.515263 7 C pz
140 0.452714 6 C s 258 -0.454204 10 C py
Vector 52 Occ=0.000000D+00 E=-5.067235D-02
MO Center= -2.5D-01, 6.0D-01, 5.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.437589 5 C px 114 -0.336124 5 C pz
108 0.308403 5 C px 257 -0.304416 10 C px
195 0.278566 8 C px 141 -0.239829 6 C px
110 -0.229090 5 C pz 197 -0.208295 8 C pz
104 0.204886 5 C px 191 0.204012 8 C px
Vector 53 Occ=0.000000D+00 E=-2.517627D-02
MO Center= -2.2D+00, -4.6D-01, -3.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.989231 5 C s 43 -1.621909 2 N s
227 -1.151963 9 C s 169 -1.052979 7 C s
91 0.945303 4 H s 142 0.916270 6 C py
391 -0.878710 15 H s 90 0.818568 4 H s
45 -0.657508 2 N py 140 0.619902 6 C s
Vector 54 Occ=0.000000D+00 E=-1.456080D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.227584 5 C s 401 -2.146647 16 H s
43 2.096558 2 N s 391 -1.844936 15 H s
171 1.792391 7 C py 285 1.752859 11 N s
114 1.619273 5 C pz 227 -1.548533 9 C s
113 1.508792 5 C py 229 1.404985 9 C py
Vector 55 Occ=0.000000D+00 E=-4.704455D-03
MO Center= -2.6D-01, -7.9D-01, -8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.946632 7 C s 411 3.624499 17 H s
258 3.318522 10 C py 229 -2.289318 9 C py
391 -1.821168 15 H s 43 -1.790796 2 N s
227 -1.690805 9 C s 111 -1.290701 5 C s
114 -1.252749 5 C pz 257 -1.198527 10 C px
Vector 56 Occ=0.000000D+00 E= 9.404289D-03
MO Center= -2.1D-01, -2.5D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.152659 9 C s 285 -3.977417 11 N s
111 -3.308314 5 C s 43 -3.274155 2 N s
142 -2.138626 6 C py 114 -1.948410 5 C pz
256 1.883477 10 C s 411 -1.841359 17 H s
200 1.785909 8 C py 172 -1.647502 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.243792D-02
MO Center= -9.2D-01, 2.6D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.524695 16 H s 391 -4.236990 15 H s
171 -4.036144 7 C py 169 2.646658 7 C s
229 -2.447746 9 C py 142 2.206534 6 C py
111 -2.020469 5 C s 141 -1.965032 6 C px
43 1.945027 2 N s 170 1.725771 7 C px
Vector 58 Occ=0.000000D+00 E= 3.038566D-02
MO Center= -8.2D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.869471 9 C px 257 -0.771813 10 C px
141 -0.642950 6 C px 230 -0.588368 9 C pz
314 0.566344 12 O s 343 -0.568264 13 O s
199 -0.558433 8 C px 286 -0.526409 11 N px
259 0.505924 10 C pz 143 0.469867 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.604709D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.437460 9 C s 111 -3.796807 5 C s
391 3.604089 15 H s 230 3.315588 9 C pz
228 2.762548 9 C px 285 -2.756285 11 N s
200 2.579491 8 C py 114 2.307312 5 C pz
142 -2.218408 6 C py 401 -2.182780 16 H s
Vector 60 Occ=0.000000D+00 E= 5.139896D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.941062 7 C px 172 -0.762833 7 C pz
257 -0.690615 10 C px 259 0.473011 10 C pz
141 -0.470460 6 C px 171 0.373154 7 C py
143 0.365727 6 C pz 112 0.356610 5 C px
228 0.347804 9 C px 195 -0.332285 8 C px
Vector 61 Occ=0.000000D+00 E= 5.759271D-02
MO Center= -5.7D-01, -2.9D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.083389 5 C s 169 -8.988054 7 C s
227 -5.232295 9 C s 142 4.699300 6 C py
43 -4.138259 2 N s 411 -3.649461 17 H s
143 3.067612 6 C pz 258 -3.028467 10 C py
172 2.557064 7 C pz 257 2.410359 10 C px
Vector 62 Occ=0.000000D+00 E= 6.708152D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.208238 13 O s 314 -1.010157 12 O s
141 -0.933420 6 C px 257 0.785236 10 C px
143 0.697479 6 C pz 286 0.700037 11 N px
259 -0.535655 10 C pz 288 -0.498956 11 N pz
201 -0.494767 8 C pz 199 0.478043 8 C px
Vector 63 Occ=0.000000D+00 E= 7.018113D-02
MO Center= 2.9D-01, 2.7D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.449163 7 C s 111 5.115471 5 C s
285 -4.206417 11 N s 142 3.431078 6 C py
14 2.148224 1 O s 45 2.056222 2 N py
201 -1.942871 8 C pz 227 -1.873577 9 C s
401 1.862430 16 H s 314 1.832982 12 O s
Vector 64 Occ=0.000000D+00 E= 7.489571D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.332148 5 C s 43 8.272707 2 N s
142 5.477514 6 C py 227 -5.343668 9 C s
169 -5.243489 7 C s 114 5.147416 5 C pz
172 4.637272 7 C pz 72 -3.857413 3 O s
391 -3.689940 15 H s 401 -3.397526 16 H s
Vector 65 Occ=0.000000D+00 E= 7.918754D-02
MO Center= -6.1D-01, 3.9D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.269416 5 C px 114 -1.671697 5 C pz
141 -1.043559 6 C px 257 -0.982574 10 C px
113 0.906339 5 C py 143 0.838715 6 C pz
199 -0.804896 8 C px 142 -0.647143 6 C py
44 -0.624848 2 N px 201 0.624738 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.094146D-02
MO Center= -5.4D-02, -7.2D-03, -8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.144215 5 C s 142 5.888390 6 C py
169 -5.641588 7 C s 227 -5.286325 9 C s
228 3.429446 9 C px 172 3.272354 7 C pz
230 3.137284 9 C pz 43 -2.682928 2 N s
200 -2.688034 8 C py 391 -2.614467 15 H s
Vector 67 Occ=0.000000D+00 E= 8.543682D-02
MO Center= -1.3D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.715436 5 C s 169 -6.851201 7 C s
171 4.660870 7 C py 401 -4.395269 16 H s
229 4.264789 9 C py 258 -4.016150 10 C py
72 3.969710 3 O s 113 3.840880 5 C py
411 -2.526942 17 H s 257 2.509076 10 C px
Vector 68 Occ=0.000000D+00 E= 8.733293D-02
MO Center= -6.3D-01, 9.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.360606 5 C s 169 -6.207243 7 C s
171 3.282115 7 C py 43 -3.184950 2 N s
113 2.920651 5 C py 257 2.814000 10 C px
172 2.726992 7 C pz 259 2.443333 10 C pz
258 -2.339990 10 C py 391 -2.301780 15 H s
Vector 69 Occ=0.000000D+00 E= 1.013239D-01
MO Center= 2.6D-02, -1.2D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.424781 5 C s 169 -17.655879 7 C s
258 -9.448533 10 C py 411 -9.326333 17 H s
143 5.478191 6 C pz 257 4.776558 10 C px
229 4.300260 9 C py 142 3.529550 6 C py
198 3.069253 8 C s 141 2.755599 6 C px
Vector 70 Occ=0.000000D+00 E= 1.019271D-01
MO Center= -1.7D-01, 3.5D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.459520 5 C s 227 -21.023871 9 C s
285 11.127743 11 N s 230 -9.365911 9 C pz
200 -8.032287 8 C py 228 -8.046578 9 C px
142 7.386415 6 C py 259 7.013023 10 C pz
199 6.063830 8 C px 257 6.065562 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079183D-01
MO Center= 5.9D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.074715 5 C px 257 -2.346929 10 C px
114 -2.183207 5 C pz 259 2.153955 10 C pz
343 -1.973157 13 O s 314 1.868997 12 O s
111 1.835362 5 C s 286 -1.822706 11 N px
258 -1.595501 10 C py 143 1.492951 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.119130D-01
MO Center= -4.0D-01, 3.2D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.867309 2 N s 169 -5.446858 7 C s
227 5.213753 9 C s 258 -5.001331 10 C py
411 -4.578715 17 H s 14 -4.201895 1 O s
401 3.606575 16 H s 230 3.202014 9 C pz
142 -3.150480 6 C py 199 -2.990000 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140267D-01
MO Center= 5.0D-01, 6.2D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.798198 12 O s 343 -3.758641 13 O s
286 -2.614672 11 N px 288 1.912263 11 N pz
141 -1.802854 6 C px 170 1.732247 7 C px
143 1.287291 6 C pz 287 -1.270304 11 N py
172 -1.223151 7 C pz 315 -1.147994 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221804D-01
MO Center= -2.8D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.946053 5 C s 169 -9.764903 7 C s
171 -9.718202 7 C py 142 8.674649 6 C py
401 7.855989 16 H s 285 -6.555955 11 N s
43 -5.513267 2 N s 229 -5.417054 9 C py
228 4.619470 9 C px 258 4.507356 10 C py
Vector 75 Occ=0.000000D+00 E= 1.235446D-01
MO Center= 2.4D-02, 4.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -4.824872 13 O s 228 4.800087 9 C px
314 4.676447 12 O s 286 -4.530492 11 N px
230 -3.751906 9 C pz 288 3.335675 11 N pz
199 -2.441529 8 C px 229 2.263469 9 C py
287 -2.169694 11 N py 201 2.042537 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.305254D-01
MO Center= -9.0D-01, 1.5D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.496121 7 C s 111 -16.700604 5 C s
391 -9.736827 15 H s 171 -8.471881 7 C py
200 -8.113740 8 C py 227 -8.148314 9 C s
143 -7.696994 6 C pz 401 7.678894 16 H s
141 -6.810374 6 C px 229 -6.774563 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439421D-01
MO Center= -1.4D-01, 7.5D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.923156 7 C s 227 -19.850781 9 C s
200 -15.306027 8 C py 43 -12.870104 2 N s
114 -9.246873 5 C pz 199 7.950408 8 C px
229 -7.711542 9 C py 170 6.586960 7 C px
230 -6.013292 9 C pz 172 5.557450 7 C pz
Vector 78 Occ=0.000000D+00 E= 1.480060D-01
MO Center= 9.0D-02, 2.9D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.484582 7 C s 227 -18.397004 9 C s
111 -15.329947 5 C s 200 -11.001509 8 C py
199 10.131951 8 C px 229 -9.837226 9 C py
230 -9.708852 9 C pz 201 7.491376 8 C pz
171 -5.168194 7 C py 258 5.078428 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511613D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.585387 8 C px 228 -5.228135 9 C px
170 -4.605684 7 C px 257 4.496213 10 C px
112 -4.471840 5 C px 141 4.412972 6 C px
172 3.702951 7 C pz 143 -3.590837 6 C pz
201 -3.538401 8 C pz 259 -3.528654 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.514921D-01
MO Center= -1.7D-01, -3.0D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.394117 5 C s 43 -16.810770 2 N s
169 -16.034629 7 C s 143 8.091643 6 C pz
142 5.958066 6 C py 285 -5.321894 11 N s
14 5.193386 1 O s 114 -5.130033 5 C pz
259 4.738535 10 C pz 227 -4.303425 9 C s
Vector 81 Occ=0.000000D+00 E= 1.608814D-01
MO Center= -2.5D-01, 2.4D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.409858 9 C s 111 -27.056788 5 C s
200 21.239270 8 C py 172 -14.979468 7 C pz
199 -11.652900 8 C px 230 10.741349 9 C pz
169 -10.065470 7 C s 170 -10.067367 7 C px
285 -8.201700 11 N s 142 -7.428575 6 C py
Vector 82 Occ=0.000000D+00 E= 1.660522D-01
MO Center= 6.1D-02, 4.1D-02, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.167650 7 C s 111 17.180539 5 C s
285 -11.937186 11 N s 230 8.865983 9 C pz
227 7.819876 9 C s 113 6.250764 5 C py
200 6.067435 8 C py 171 5.800718 7 C py
228 5.798964 9 C px 45 -5.140271 2 N py
Vector 83 Occ=0.000000D+00 E= 1.728292D-01
MO Center= -4.3D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.160035 5 C s 314 -4.464406 12 O s
227 -3.991365 9 C s 343 4.006048 13 O s
286 3.851714 11 N px 228 -3.228387 9 C px
288 -3.068052 11 N pz 112 2.949710 5 C px
230 2.860893 9 C pz 172 2.413518 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762649D-01
MO Center= 2.5D-01, 5.6D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.445068 9 C s 169 -24.106333 7 C s
200 16.469621 8 C py 229 15.255078 9 C py
172 -13.504230 7 C pz 170 -13.009099 7 C px
111 -11.455750 5 C s 142 -10.079193 6 C py
140 -7.493498 6 C s 43 7.368579 2 N s
Vector 85 Occ=0.000000D+00 E= 1.770957D-01
MO Center= -6.4D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.499575 5 C s 169 -40.512509 7 C s
227 -24.131533 9 C s 142 20.146678 6 C py
172 12.637567 7 C pz 114 12.253383 5 C pz
143 10.214082 6 C pz 170 8.444810 7 C px
230 8.324421 9 C pz 113 8.060465 5 C py
Vector 86 Occ=0.000000D+00 E= 1.864134D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.918124 7 C s 227 -19.528182 9 C s
200 -11.271306 8 C py 230 -10.762225 9 C pz
199 8.365990 8 C px 142 6.560805 6 C py
229 -6.487416 9 C py 170 6.107521 7 C px
228 -5.468712 9 C px 172 5.324438 7 C pz
Vector 87 Occ=0.000000D+00 E= 1.982266D-01
MO Center= -5.1D-01, -5.4D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.306588 11 N s 227 8.217179 9 C s
229 7.263744 9 C py 230 -5.527943 9 C pz
112 -4.875538 5 C px 111 -4.721320 5 C s
170 -4.705996 7 C px 169 -4.357952 7 C s
172 -4.171206 7 C pz 43 -4.004199 2 N s
Vector 88 Occ=0.000000D+00 E= 1.985040D-01
MO Center= 2.5D-01, 3.8D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.934726 9 C s 285 15.604986 11 N s
229 11.742543 9 C py 169 -11.676522 7 C s
200 10.579548 8 C py 228 -10.158464 9 C px
172 -9.673208 7 C pz 111 -8.428139 5 C s
170 -8.425803 7 C px 43 -7.059029 2 N s
Vector 89 Occ=0.000000D+00 E= 2.056804D-01
MO Center= -3.6D-01, 6.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 25.122388 9 C s 169 -18.325948 7 C s
200 14.115204 8 C py 172 -13.597383 7 C pz
229 11.527393 9 C py 170 -10.301822 7 C px
43 -9.951837 2 N s 111 -8.128739 5 C s
142 -7.871671 6 C py 140 -7.670639 6 C s
Vector 90 Occ=0.000000D+00 E= 2.204630D-01
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.257699 5 C s 169 -23.443418 7 C s
43 -13.649247 2 N s 142 10.564304 6 C py
258 -6.861212 10 C py 285 -6.751620 11 N s
391 -5.963389 15 H s 201 -5.254396 8 C pz
230 5.277559 9 C pz 411 -5.085455 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283361D-01
MO Center= 2.7D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.264799 5 C s 227 -14.308379 9 C s
43 -11.547581 2 N s 200 -7.609106 8 C py
285 -7.552178 11 N s 172 7.222977 7 C pz
140 6.460974 6 C s 142 6.396917 6 C py
170 6.210119 7 C px 229 -6.216315 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356519D-01
MO Center= 6.2D-02, -2.6D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.962769 9 C s 111 -17.166621 5 C s
285 -9.496005 11 N s 43 8.866191 2 N s
230 8.579182 9 C pz 259 -7.184675 10 C pz
228 6.159136 9 C px 200 5.911740 8 C py
142 -5.731506 6 C py 170 -5.213420 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394878D-01
MO Center= 1.8D-01, -3.2D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.388155 5 C s 169 -5.050086 7 C s
44 -3.189378 2 N px 200 2.589288 8 C py
201 -2.230541 8 C pz 230 2.176905 9 C pz
142 2.059419 6 C py 286 -1.736526 11 N px
172 1.462136 7 C pz 15 1.425232 1 O px
Vector 94 Occ=0.000000D+00 E= 2.482315D-01
MO Center= -7.9D-01, 5.5D-01, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.988149 5 C s 169 -46.943020 7 C s
142 22.679214 6 C py 227 -15.280229 9 C s
230 14.052853 9 C pz 143 12.743723 6 C pz
228 11.633830 9 C px 172 9.734877 7 C pz
114 8.787136 5 C pz 170 7.797683 7 C px
Vector 95 Occ=0.000000D+00 E= 2.516863D-01
MO Center= 4.7D-01, -5.0D-01, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 32.017232 5 C s 169 -16.778504 7 C s
227 -12.458389 9 C s 142 9.021052 6 C py
143 6.890392 6 C pz 170 5.836886 7 C px
172 4.686793 7 C pz 44 -4.140813 2 N px
257 4.146987 10 C px 230 3.394543 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.591312D-01
MO Center= -8.4D-01, 2.6D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.173879 7 C s 43 -9.804023 2 N s
111 -8.797077 5 C s 258 7.706115 10 C py
114 -7.133914 5 C pz 285 -6.435563 11 N s
14 6.191664 1 O s 401 -5.861990 16 H s
229 -5.283120 9 C py 171 4.979974 7 C py
Vector 97 Occ=0.000000D+00 E= 2.611052D-01
MO Center= 2.7D-01, 6.2D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 68.943591 5 C s 227 -43.770085 9 C s
169 -19.162634 7 C s 200 -19.130874 8 C py
172 17.855006 7 C pz 142 16.869966 6 C py
143 13.296643 6 C pz 259 11.432404 10 C pz
257 10.812639 10 C px 170 9.850768 7 C px
Vector 98 Occ=0.000000D+00 E= 2.656594D-01
MO Center= 9.6D-01, -1.0D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.304801 11 N px 343 5.760303 13 O s
314 -5.691381 12 O s 112 5.332969 5 C px
288 -5.306434 11 N pz 257 -3.722958 10 C px
287 3.470255 11 N py 44 -3.183729 2 N px
170 2.697040 7 C px 114 -2.527026 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.698305D-01
MO Center= -3.3D-01, -1.9D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -22.465015 9 C s 111 21.148690 5 C s
171 -9.112232 7 C py 142 8.119173 6 C py
170 8.047820 7 C px 143 7.372980 6 C pz
200 -6.700848 8 C py 257 6.692675 10 C px
229 -6.658871 9 C py 401 6.222049 16 H s
Vector 100 Occ=0.000000D+00 E= 2.764582D-01
MO Center= -4.2D-01, 1.9D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.837696 7 C s 227 -33.709668 9 C s
111 -22.291258 5 C s 200 -20.640522 8 C py
229 -18.516770 9 C py 171 -16.361409 7 C py
170 14.744736 7 C px 258 13.693598 10 C py
199 13.584949 8 C px 142 12.812745 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805256D-01
MO Center= 5.7D-01, 1.5D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.834512 9 C s 111 -25.551540 5 C s
200 17.687795 8 C py 285 -15.742328 11 N s
230 15.422233 9 C pz 199 -12.696499 8 C px
172 -12.103809 7 C pz 228 12.112134 9 C px
169 -11.131509 7 C s 170 -8.211868 7 C px
Vector 102 Occ=0.000000D+00 E= 2.863293D-01
MO Center= 5.4D-01, -7.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.064754 11 N s 114 -10.561364 5 C pz
43 -8.014574 2 N s 46 6.507324 2 N pz
112 -6.189047 5 C px 259 5.090874 10 C pz
44 4.979121 2 N px 140 -4.995902 6 C s
172 -4.795802 7 C pz 230 -4.678453 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.926743D-01
MO Center= 3.3D-01, -9.1D-02, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.216596 5 C s 114 9.033797 5 C pz
230 8.091288 9 C pz 285 8.068768 11 N s
172 7.229541 7 C pz 171 6.853285 7 C py
113 6.276407 5 C py 223 -5.994730 9 C s
227 -5.996012 9 C s 259 -5.973254 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.003367D-01
MO Center= 7.5D-01, -3.7D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -5.107948 5 C pz 112 5.063166 5 C px
44 -3.455320 2 N px 46 3.131080 2 N pz
141 -2.475573 6 C px 259 2.261726 10 C pz
143 1.983511 6 C pz 113 1.959438 5 C py
169 1.921860 7 C s 201 1.896280 8 C pz
Vector 105 Occ=0.000000D+00 E= 3.088565D-01
MO Center= -3.6D-01, 7.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.290173 5 C s 227 -27.698794 9 C s
142 17.700227 6 C py 172 15.274043 7 C pz
169 -13.534096 7 C s 170 11.886444 7 C px
200 -7.760499 8 C py 259 6.150361 10 C pz
140 5.623348 6 C s 194 5.603825 8 C s
Vector 106 Occ=0.000000D+00 E= 3.098067D-01
MO Center= -3.7D-01, 5.9D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 36.675395 7 C s 227 -22.022779 9 C s
230 -18.664884 9 C pz 200 -17.907519 8 C py
111 -16.354525 5 C s 199 12.954172 8 C px
228 -11.153803 9 C px 259 8.647117 10 C pz
114 -8.487255 5 C pz 45 -8.102449 2 N py
Vector 107 Occ=0.000000D+00 E= 3.118273D-01
MO Center= 1.1D+00, -1.5D-01, 1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.172517 7 C s 111 -6.380375 5 C s
199 5.791988 8 C px 227 -5.532304 9 C s
228 -4.872358 9 C px 114 -4.222357 5 C pz
230 -3.978749 9 C pz 200 -3.769520 8 C py
229 -2.909336 9 C py 259 2.863220 10 C pz
Vector 108 Occ=0.000000D+00 E= 3.236118D-01
MO Center= 1.2D+00, 5.3D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.958811 9 C pz 314 -6.412075 12 O s
343 6.195995 13 O s 228 -6.114925 9 C px
286 5.753799 11 N px 201 -4.364045 8 C pz
288 -4.283960 11 N pz 199 3.595473 8 C px
200 3.579772 8 C py 227 3.099890 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349331D-01
MO Center= 7.9D-01, 3.0D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.293997 7 C s 111 17.231881 5 C s
114 8.245587 5 C pz 200 6.768975 8 C py
46 -5.813846 2 N pz 72 -4.971574 3 O s
44 -4.709523 2 N px 112 4.373267 5 C px
113 4.154621 5 C py 285 -4.141625 11 N s
Vector 110 Occ=0.000000D+00 E= 3.413403D-01
MO Center= -7.8D-02, 6.5D-02, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.730495 5 C s 169 -24.823549 7 C s
229 13.089372 9 C py 258 -11.582000 10 C py
171 10.458574 7 C py 72 -9.510125 3 O s
43 8.096716 2 N s 114 5.634935 5 C pz
401 -5.626678 16 H s 411 -5.463352 17 H s
Vector 111 Occ=0.000000D+00 E= 3.468290D-01
MO Center= 1.3D-02, 9.6D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.898368 5 C s 142 8.933452 6 C py
114 -7.979064 5 C pz 169 -7.417039 7 C s
257 6.840547 10 C px 198 6.320028 8 C s
391 -6.350151 15 H s 259 6.147916 10 C pz
229 5.996034 9 C py 171 -5.869269 7 C py
Vector 112 Occ=0.000000D+00 E= 3.618917D-01
MO Center= 1.1D-01, 8.8D-01, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.592810 10 C pz 228 -10.257302 9 C px
169 -10.005523 7 C s 43 9.598857 2 N s
230 -9.434514 9 C pz 111 9.136911 5 C s
257 7.699383 10 C px 229 7.140680 9 C py
171 5.886380 7 C py 285 5.899715 11 N s
Vector 113 Occ=0.000000D+00 E= 3.676367D-01
MO Center= -5.5D-01, 3.4D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.076137 5 C s 227 -16.803211 9 C s
43 8.446344 2 N s 285 7.548080 11 N s
14 -6.778340 1 O s 45 -6.096053 2 N py
72 -6.113710 3 O s 169 -5.881239 7 C s
142 5.758828 6 C py 143 5.550551 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.781003D-01
MO Center= -4.1D-01, 1.0D+00, -8.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.134875 9 C s 111 -14.748619 5 C s
200 11.731595 8 C py 172 -9.457381 7 C pz
169 -9.032304 7 C s 285 8.252301 11 N s
140 -7.763324 6 C s 229 7.431182 9 C py
170 -7.318167 7 C px 142 -6.949073 6 C py
Vector 115 Occ=0.000000D+00 E= 3.851614D-01
MO Center= -1.2D+00, 2.1D-03, -1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.532191 5 C s 169 -44.121841 7 C s
43 -26.631038 2 N s 72 18.824138 3 O s
285 15.448196 11 N s 142 14.318079 6 C py
229 10.923583 9 C py 227 -9.891687 9 C s
257 8.938448 10 C px 198 8.577185 8 C s
Vector 116 Occ=0.000000D+00 E= 3.901976D-01
MO Center= 4.7D-01, -2.8D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 54.245321 9 C s 111 -37.984558 5 C s
200 26.430899 8 C py 43 19.743950 2 N s
142 -18.346499 6 C py 172 -17.657730 7 C pz
170 -16.286064 7 C px 199 -14.653664 8 C px
169 -13.191128 7 C s 14 -12.734092 1 O s
Vector 117 Occ=0.000000D+00 E= 3.997294D-01
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.690910 7 C s 230 -19.287575 9 C pz
227 -15.621426 9 C s 228 -13.154904 9 C px
111 -11.492902 5 C s 287 -9.577299 11 N py
372 9.555388 14 O s 199 8.086429 8 C px
200 -7.137740 8 C py 201 6.922059 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.122932D-01
MO Center= 1.1D+00, -9.6D-01, 9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.354256 11 N s 111 -34.469109 5 C s
169 14.615367 7 C s 343 -12.674726 13 O s
314 -12.568192 12 O s 227 12.262947 9 C s
228 -11.665840 9 C px 229 11.169846 9 C py
172 -9.857279 7 C pz 140 -9.404004 6 C s
Vector 119 Occ=0.000000D+00 E= 4.254400D-01
MO Center= -4.1D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.526901 5 C s 285 -20.002491 11 N s
169 -17.033340 7 C s 252 11.251493 10 C s
72 9.780454 3 O s 227 -9.583722 9 C s
136 9.358359 6 C s 143 8.528177 6 C pz
230 8.233419 9 C pz 43 -7.998890 2 N s
Vector 120 Occ=0.000000D+00 E= 4.315978D-01
MO Center= 3.4D-01, 3.0D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.548816 13 O s 314 9.641092 12 O s
111 -6.925518 5 C s 286 -6.779898 11 N px
288 5.319370 11 N pz 230 -4.318139 9 C pz
169 4.201441 7 C s 287 -3.822952 11 N py
43 3.080334 2 N s 142 -2.214926 6 C py
Vector 121 Occ=0.000000D+00 E= 4.376300D-01
MO Center= -9.6D-01, -8.7D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.662169 1 O s 111 24.435309 5 C s
43 -20.590965 2 N s 45 19.404477 2 N py
72 -16.081624 3 O s 142 13.448479 6 C py
227 -11.176363 9 C s 285 -11.134754 11 N s
44 -9.136191 2 N px 143 8.143944 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.418381D-01
MO Center= -2.5D-01, 6.9D-01, 5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.279031 5 C s 169 -30.722990 7 C s
285 -15.926832 11 N s 230 14.219244 9 C pz
228 10.741121 9 C px 72 10.672711 3 O s
142 10.454171 6 C py 43 -8.623823 2 N s
223 7.534918 9 C s 194 7.209024 8 C s
Vector 123 Occ=0.000000D+00 E= 4.516207D-01
MO Center= 6.4D-01, -1.1D-02, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.795873 13 O s 314 15.684291 12 O s
286 -10.480291 11 N px 288 7.801759 11 N pz
287 -4.902550 11 N py 112 -3.364490 5 C px
111 -3.311093 5 C s 169 2.823407 7 C s
315 -2.699589 12 O px 346 2.324496 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.635924D-01
MO Center= -8.5D-01, 7.2D-01, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.879522 7 C s 111 -8.735311 5 C s
227 -7.072920 9 C s 200 -6.390357 8 C py
230 -5.697625 9 C pz 90 -5.629125 4 H s
199 4.659687 8 C px 223 4.460467 9 C s
143 -3.757026 6 C pz 228 -3.773479 9 C px
Vector 125 Occ=0.000000D+00 E= 4.641370D-01
MO Center= -2.3D-01, 6.4D-01, 4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.917041 13 O s 314 8.696355 12 O s
286 -5.502740 11 N px 288 3.851491 11 N pz
287 -2.590072 11 N py 315 -1.407033 12 O px
257 1.338502 10 C px 199 1.304022 8 C px
346 1.249070 13 O pz 228 -1.192923 9 C px
Vector 126 Occ=0.000000D+00 E= 4.886806D-01
MO Center= -1.9D-01, 4.7D-01, 2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.386894 7 C s 111 23.722429 5 C s
285 -9.268581 11 N s 165 8.755718 7 C s
230 7.563960 9 C pz 43 -7.107195 2 N s
252 5.820715 10 C s 229 5.440408 9 C py
72 5.309762 3 O s 142 5.085726 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946315D-01
MO Center= 8.4D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.623358 13 O s 111 3.430873 5 C s
286 3.309380 11 N px 314 -3.285892 12 O s
169 -3.187024 7 C s 230 2.543076 9 C pz
288 -2.164586 11 N pz 257 1.824154 10 C px
114 1.632656 5 C pz 287 1.594489 11 N py
Vector 128 Occ=0.000000D+00 E= 5.064056D-01
MO Center= -3.3D-01, 6.0D-02, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.108630 7 C s 285 19.194315 11 N s
111 -14.965034 5 C s 43 -14.827741 2 N s
230 -10.155773 9 C pz 227 -9.822694 9 C s
200 -9.421002 8 C py 223 -9.043498 9 C s
114 -8.134273 5 C pz 107 7.562112 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079879D-01
MO Center= -3.5D-01, 8.2D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.160810 9 C s 169 -28.236782 7 C s
200 22.337778 8 C py 199 -13.680213 8 C px
172 -13.455032 7 C pz 230 13.509674 9 C pz
170 -10.518850 7 C px 111 -9.176550 5 C s
229 9.051479 9 C py 107 6.847198 5 C s
Vector 130 Occ=0.000000D+00 E= 5.160738D-01
MO Center= -6.6D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.674917 11 N s 169 6.419835 7 C s
43 -5.501519 2 N s 111 -5.312670 5 C s
107 3.329089 5 C s 228 -3.116876 9 C px
343 -3.003170 13 O s 199 2.647688 8 C px
223 -2.410800 9 C s 114 -2.345597 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297987D-01
MO Center= -2.5D-01, 6.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.475453 5 C s 227 -11.075947 9 C s
285 8.968507 11 N s 223 8.087622 9 C s
72 7.840437 3 O s 136 7.474750 6 C s
43 -6.810575 2 N s 169 -6.758446 7 C s
228 -6.305204 9 C px 230 -6.014860 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315112D-01
MO Center= -3.6D-01, 7.8D-01, 8.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.946600 5 C s 169 -8.846854 7 C s
107 -7.371435 5 C s 136 5.582619 6 C s
223 5.306798 9 C s 229 5.249091 9 C py
72 5.130168 3 O s 257 4.658111 10 C px
194 -4.346521 8 C s 228 -4.330083 9 C px
Vector 133 Occ=0.000000D+00 E= 5.390822D-01
MO Center= -4.3D-01, 1.6D-01, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.993100 9 C s 169 -13.948957 7 C s
229 10.048011 9 C py 223 -9.709162 9 C s
200 9.330718 8 C py 171 8.837696 7 C py
107 -8.248303 5 C s 170 -8.277569 7 C px
142 -7.534416 6 C py 44 6.553638 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491031D-01
MO Center= -4.7D-02, 8.5D-01, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.961533 2 N s 111 5.824062 5 C s
72 -4.048321 3 O s 227 -3.540333 9 C s
114 3.456292 5 C pz 142 3.044103 6 C py
169 -2.856635 7 C s 172 2.399922 7 C pz
46 -2.213162 2 N pz 112 2.136752 5 C px
Vector 135 Occ=0.000000D+00 E= 5.508704D-01
MO Center= -2.2D-01, 5.6D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.747411 2 N s 72 -12.328832 3 O s
111 12.011848 5 C s 114 9.716074 5 C pz
227 -8.870685 9 C s 44 -6.830688 2 N px
142 6.783125 6 C py 285 6.314586 11 N s
46 -6.213907 2 N pz 112 5.869647 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750571D-01
MO Center= -8.5D-02, 3.6D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.375222 2 N s 107 -8.732677 5 C s
285 6.721308 11 N s 72 -6.477656 3 O s
194 -5.746673 8 C s 165 5.252116 7 C s
45 4.031501 2 N py 227 -3.708922 9 C s
136 3.689310 6 C s 343 -3.482504 13 O s
Vector 137 Occ=0.000000D+00 E= 5.768000D-01
MO Center= -4.6D-01, 2.9D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.722898 2 N s 107 -12.952606 5 C s
72 -10.487435 3 O s 285 10.415136 11 N s
165 7.207898 7 C s 194 -7.032936 8 C s
227 -6.271015 9 C s 45 5.891365 2 N py
142 5.785716 6 C py 136 5.625966 6 C s
Vector 138 Occ=0.000000D+00 E= 5.809413D-01
MO Center= -7.0D-01, 7.4D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.718152 2 N s 107 -3.682489 5 C s
72 -2.882116 3 O s 285 2.757784 11 N s
142 2.154269 6 C py 44 -1.927331 2 N px
165 1.881831 7 C s 314 -1.869414 12 O s
114 1.830371 5 C pz 172 1.797735 7 C pz
Vector 139 Occ=0.000000D+00 E= 6.013794D-01
MO Center= -8.3D-01, 5.4D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.964462 9 C s 200 15.158511 8 C py
169 -15.022713 7 C s 111 -14.731558 5 C s
172 -12.674753 7 C pz 252 11.011214 10 C s
142 -10.493598 6 C py 230 10.529957 9 C pz
258 -10.158641 10 C py 199 -9.298810 8 C px
Vector 140 Occ=0.000000D+00 E= 6.124001D-01
MO Center= -5.8D-02, 9.8D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.408156 8 C s 43 11.927283 2 N s
111 11.937916 5 C s 227 -11.783873 9 C s
142 10.152183 6 C py 165 -9.350674 7 C s
285 -8.147518 11 N s 170 7.540014 7 C px
72 -7.039450 3 O s 172 6.635864 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.323038D-01
MO Center= -1.5D+00, 2.6D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.672920 12 O s 343 -3.386858 13 O s
286 -2.631283 11 N px 228 2.615613 9 C px
288 1.828461 11 N pz 230 -1.388304 9 C pz
287 -1.203011 11 N py 257 -1.168554 10 C px
199 -1.075624 8 C px 194 0.860395 8 C s
Vector 142 Occ=0.000000D+00 E= 6.339024D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.583205 7 C s 171 -16.709823 7 C py
227 -11.603092 9 C s 229 -11.493274 9 C py
142 10.407284 6 C py 111 -10.284998 5 C s
165 -9.032943 7 C s 170 8.711844 7 C px
401 8.101838 16 H s 113 -7.829435 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371147D-01
MO Center= 1.7D-01, 5.7D-01, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.260201 7 C s 111 -7.210463 5 C s
227 -6.965505 9 C s 171 -5.935957 7 C py
229 -4.500154 9 C py 230 -4.352690 9 C pz
194 -4.205980 8 C s 200 -4.132458 8 C py
199 3.848200 8 C px 113 -3.691088 5 C py
Vector 144 Occ=0.000000D+00 E= 6.384711D-01
MO Center= -8.3D-03, 7.0D-01, 6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.951391 7 C s 111 -15.302804 5 C s
227 -13.911543 9 C s 230 -11.879016 9 C pz
200 -11.070899 8 C py 194 -10.487775 8 C s
199 8.431791 8 C px 285 -6.508637 11 N s
229 -6.431118 9 C py 252 -6.332878 10 C s
Vector 145 Occ=0.000000D+00 E= 6.539787D-01
MO Center= -4.0D-01, -4.8D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.839513 11 N s 252 -8.645754 10 C s
136 8.125066 6 C s 281 -7.486111 11 N s
200 4.016274 8 C py 227 3.887540 9 C s
109 -3.628186 5 C py 39 3.606959 2 N s
14 -3.565401 1 O s 194 -3.468684 8 C s
Vector 146 Occ=0.000000D+00 E= 6.739792D-01
MO Center= -3.1D-01, 1.3D-01, 2.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.434468 5 C s 169 -17.846844 7 C s
227 -14.832780 9 C s 107 12.987169 5 C s
142 10.842584 6 C py 43 -9.490253 2 N s
172 7.924549 7 C pz 165 7.099442 7 C s
258 -6.116191 10 C py 170 5.115037 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762325D-01
MO Center= -5.2D-03, 3.3D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.250107 5 C s 169 -16.503279 7 C s
227 -15.327678 9 C s 107 12.634049 5 C s
142 10.980653 6 C py 43 -8.985340 2 N s
172 7.999460 7 C pz 165 7.943858 7 C s
170 5.692187 7 C px 258 -5.623713 10 C py
Vector 148 Occ=0.000000D+00 E= 6.853415D-01
MO Center= -9.3D-01, 1.0D+00, -6.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.934938 7 C s 165 12.605642 7 C s
227 -11.043927 9 C s 223 -10.390769 9 C s
136 -10.284258 6 C s 200 -6.885395 8 C py
252 6.899665 10 C s 107 -6.604460 5 C s
229 -6.316202 9 C py 168 -5.827426 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.932787D-01
MO Center= -7.7D-01, 3.1D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.406107 5 C s 227 -12.948846 9 C s
14 -10.480802 1 O s 169 -10.071091 7 C s
257 8.976540 10 C px 45 -8.627603 2 N py
259 8.511596 10 C pz 107 8.322980 5 C s
172 7.765399 7 C pz 223 7.221327 9 C s
Vector 150 Occ=0.000000D+00 E= 7.121868D-01
MO Center= -3.6D-01, 1.9D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.609820 9 C s 252 -12.174172 10 C s
136 -10.852080 6 C s 194 -9.296662 8 C s
165 9.004441 7 C s 39 5.928001 2 N s
111 -5.599675 5 C s 43 4.441908 2 N s
226 -4.298841 9 C pz 255 -4.189950 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.191064D-01
MO Center= -5.2D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.284883 2 N pz 112 1.216617 5 C px
228 -1.168025 9 C px 111 -1.159866 5 C s
282 -1.094541 11 N px 114 -1.072554 5 C pz
224 0.995045 9 C px 39 -0.982877 2 N s
44 -0.951398 2 N px 284 0.904222 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.252638D-01
MO Center= -4.6D-01, -2.2D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.405519 5 C s 252 18.959516 10 C s
169 -17.069187 7 C s 227 -15.067865 9 C s
142 9.785918 6 C py 39 8.772410 2 N s
223 -7.499453 9 C s 72 -7.245931 3 O s
143 7.057745 6 C pz 136 6.986192 6 C s
Vector 153 Occ=0.000000D+00 E= 7.551955D-01
MO Center= 4.6D-01, -2.0D-01, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.643945 9 C py 109 7.135388 5 C py
255 -6.853699 10 C pz 285 6.364296 11 N s
111 6.217119 5 C s 253 -6.044585 10 C px
227 -5.817785 9 C s 226 -5.689879 9 C pz
108 -5.505375 5 C px 194 5.105347 8 C s
Vector 154 Occ=0.000000D+00 E= 7.625247D-01
MO Center= 1.4D-01, 6.0D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.166916 13 O s 314 -1.594377 12 O s
310 1.265792 12 O s 339 -1.111637 13 O s
197 1.020819 8 C pz 226 -1.014432 9 C pz
288 -0.940203 11 N pz 196 -0.896170 8 C py
195 -0.819613 8 C px 166 0.776420 7 C px
Vector 155 Occ=0.000000D+00 E= 7.659808D-01
MO Center= 1.1D-01, -1.4D-01, 3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.437907 9 C s 252 -9.760207 10 C s
136 9.316840 6 C s 109 -9.193623 5 C py
281 8.626452 11 N s 111 7.046685 5 C s
108 5.209273 5 C px 138 -5.107341 6 C py
169 -4.959894 7 C s 285 -4.859549 11 N s
Vector 156 Occ=0.000000D+00 E= 7.731692D-01
MO Center= -1.3D+00, -3.1D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.042233 5 C px 343 2.752828 13 O s
314 -2.707374 12 O s 44 -2.510397 2 N px
114 -2.479109 5 C pz 286 2.338555 11 N px
46 2.067680 2 N pz 40 1.467159 2 N px
113 1.397355 5 C py 111 1.298326 5 C s
Vector 157 Occ=0.000000D+00 E= 7.886981D-01
MO Center= 8.4D-01, -3.9D-01, 9.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.786842 11 N s 111 11.074078 5 C s
252 9.976922 10 C s 107 -8.455422 5 C s
314 -7.468086 12 O s 343 -7.378993 13 O s
226 6.445805 9 C pz 169 -6.238441 7 C s
227 -6.058631 9 C s 43 -5.420669 2 N s
Vector 158 Occ=0.000000D+00 E= 7.997373D-01
MO Center= 3.9D-01, -9.9D-02, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.837327 10 C s 194 10.500067 8 C s
230 8.527879 9 C pz 111 7.521736 5 C s
372 -6.507019 14 O s 169 -6.102116 7 C s
228 6.103312 9 C px 285 -5.436284 11 N s
259 -5.046133 10 C pz 226 -4.965038 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.268100D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.676938 7 C s 111 -8.096581 5 C s
227 -7.965343 9 C s 107 6.461546 5 C s
285 6.185996 11 N s 223 -6.009814 9 C s
196 -5.680043 8 C py 200 -5.248287 8 C py
225 -5.198631 9 C py 229 -4.746764 9 C py
Vector 160 Occ=0.000000D+00 E= 8.513734D-01
MO Center= -1.6D-02, 3.3D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.528269 11 N s 165 5.390181 7 C s
227 -4.142856 9 C s 196 -4.111493 8 C py
223 -3.827211 9 C s 230 -3.684179 9 C pz
228 -3.485019 9 C px 195 3.178287 8 C px
226 -3.044429 9 C pz 197 2.898714 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.537691D-01
MO Center= 1.0D-01, 6.4D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.543347 7 C s 223 -6.942761 9 C s
227 -6.198668 9 C s 285 6.126751 11 N s
196 -5.907595 8 C py 195 5.222239 8 C px
230 -4.963822 9 C pz 225 -4.370453 9 C py
228 -4.067656 9 C px 226 -3.127824 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.724394D-01
MO Center= -1.8D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.591600 11 N px 284 -1.846803 11 N pz
339 1.789810 13 O s 314 -1.775972 12 O s
343 1.783255 13 O s 310 -1.604647 12 O s
137 -1.247547 6 C px 283 1.177037 11 N py
166 1.122747 7 C px 226 1.064899 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.922691D-01
MO Center= -6.2D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.652711 6 C py 167 -5.669780 7 C py
197 5.228831 8 C pz 111 -5.193708 5 C s
136 -4.484930 6 C s 169 4.376646 7 C s
195 4.127176 8 C px 109 4.018984 5 C py
372 -3.760497 14 O s 165 3.663414 7 C s
Vector 164 Occ=0.000000D+00 E= 9.120261D-01
MO Center= 3.2D-01, 4.3D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.699687 9 C s 285 -8.690419 11 N s
111 -5.489733 5 C s 230 4.916659 9 C pz
196 4.779354 8 C py 200 4.665144 8 C py
228 4.599207 9 C px 39 -4.534191 2 N s
109 -3.839856 5 C py 195 -3.187461 8 C px
Vector 165 Occ=0.000000D+00 E= 9.301212D-01
MO Center= -4.3D-01, -2.0D-03, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.791150 9 C s 136 5.198495 6 C s
110 -4.882754 5 C pz 169 -4.838778 7 C s
165 -4.351597 7 C s 43 -4.293146 2 N s
111 4.232678 5 C s 281 4.222628 11 N s
39 -3.937969 2 N s 252 -3.782882 10 C s
Vector 166 Occ=0.000000D+00 E= 9.326634D-01
MO Center= -4.1D-01, 1.1D-01, -5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.874453 9 C s 136 5.995863 6 C s
111 5.167595 5 C s 169 -5.078343 7 C s
43 -4.929627 2 N s 165 -4.782066 7 C s
285 4.464145 11 N s 39 -4.382652 2 N s
281 4.257861 11 N s 109 -4.032191 5 C py
Vector 167 Occ=0.000000D+00 E= 9.500357D-01
MO Center= -1.0D-02, -1.9D-01, -5.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.259829 2 N s 110 2.555598 5 C pz
223 -2.440222 9 C s 194 2.331018 8 C s
43 1.828931 2 N s 72 -1.634640 3 O s
109 1.423271 5 C py 111 -1.258379 5 C s
138 1.151293 6 C py 196 -1.102149 8 C py
Vector 168 Occ=0.000000D+00 E= 9.574291D-01
MO Center= 8.2D-02, 1.2D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.566956 2 N s 165 -9.107031 7 C s
194 8.732891 8 C s 223 -6.338323 9 C s
111 -4.791560 5 C s 136 4.396355 6 C s
110 4.159137 5 C pz 109 4.001153 5 C py
227 3.827494 9 C s 167 3.807438 7 C py
Vector 169 Occ=0.000000D+00 E= 9.814690D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.744268 5 C s 169 -4.258347 7 C s
165 2.108313 7 C s 227 -1.951635 9 C s
143 1.705893 6 C pz 142 1.599381 6 C py
257 1.490493 10 C px 136 -1.432810 6 C s
69 -1.048609 3 O px 197 1.005601 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.842066D-01
MO Center= -1.6D+00, 1.4D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.379632 5 C s 169 -25.742336 7 C s
227 -10.900558 9 C s 142 9.754078 6 C py
143 8.501325 6 C pz 259 5.853390 10 C pz
107 -5.497407 5 C s 257 5.347081 10 C px
165 5.220665 7 C s 72 4.850918 3 O s
Vector 171 Occ=0.000000D+00 E= 9.916371D-01
MO Center= 5.6D-03, 2.7D-01, 2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.033262 5 C s 169 -6.364047 7 C s
72 2.350434 3 O s 143 2.212440 6 C pz
227 -2.096700 9 C s 43 -1.975022 2 N s
314 -1.974351 12 O s 194 1.932931 8 C s
230 1.907770 9 C pz 142 1.885912 6 C py
Vector 172 Occ=0.000000D+00 E= 1.004745D+00
MO Center= 3.3D-01, 1.4D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.821573 5 C s 169 -7.272737 7 C s
197 -6.582026 8 C pz 368 6.119392 14 O s
72 5.958248 3 O s 194 5.940098 8 C s
165 -5.798927 7 C s 196 -5.606321 8 C py
225 -5.299504 9 C py 43 -5.090532 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013763D+00
MO Center= -4.3D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.455316 13 O s 46 -1.414020 2 N pz
11 1.341700 1 O px 44 1.265252 2 N px
111 -1.217066 5 C s 15 -1.118824 1 O px
284 1.098209 11 N pz 339 -1.071512 13 O s
13 -0.978848 1 O pz 112 -0.983553 5 C px
Vector 174 Occ=0.000000D+00 E= 1.024429D+00
MO Center= -4.2D-01, -5.3D-02, -5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.904229 3 O s 252 -6.970534 10 C s
43 -5.384600 2 N s 254 -4.244268 10 C py
107 4.100928 5 C s 165 -4.097803 7 C s
44 4.039728 2 N px 228 -3.835131 9 C px
230 -3.849848 9 C pz 285 3.595590 11 N s
Vector 175 Occ=0.000000D+00 E= 1.029892D+00
MO Center= 1.2D+00, -1.3D+00, 8.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.085439 11 N s 343 -1.003266 13 O s
312 0.995442 12 O py 259 0.883543 10 C pz
341 -0.861678 13 O py 114 -0.796195 5 C pz
342 -0.780372 13 O pz 230 -0.744616 9 C pz
339 0.744261 13 O s 346 0.734956 13 O pz
Vector 176 Occ=0.000000D+00 E= 1.037791D+00
MO Center= -4.3D-01, 8.9D-01, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.334915 3 O s 43 -1.981308 2 N s
227 -1.772968 9 C s 111 1.700566 5 C s
282 -1.591341 11 N px 314 1.241054 12 O s
310 1.107666 12 O s 168 0.975640 7 C pz
284 0.973664 11 N pz 228 -0.943371 9 C px
Vector 177 Occ=0.000000D+00 E= 1.049093D+00
MO Center= 7.6D-01, 3.3D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.294362 6 C s 111 14.073237 5 C s
227 -13.417293 9 C s 43 -10.289809 2 N s
223 -9.467644 9 C s 252 8.944767 10 C s
107 -8.086454 5 C s 72 7.741971 3 O s
110 -7.232753 5 C pz 39 -6.619110 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064439D+00
MO Center= -2.1D-01, -9.0D-01, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.327302 9 C s 111 -12.014257 5 C s
107 8.257018 5 C s 229 6.949114 9 C py
14 -6.882576 1 O s 142 -5.626486 6 C py
172 -5.478673 7 C pz 200 5.203795 8 C py
223 -4.916844 9 C s 170 -4.827755 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067277D+00
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.624896 5 C s 343 4.331561 13 O s
314 -4.073904 12 O s 194 -3.892533 8 C s
252 -3.802319 10 C s 282 3.370602 11 N px
310 -3.382079 12 O s 136 -3.204332 6 C s
339 3.000587 13 O s 286 2.938687 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070562D+00
MO Center= -8.0D-01, -4.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.715396 5 C s 136 -18.484162 6 C s
194 -17.798718 8 C s 252 -16.289627 10 C s
223 15.257705 9 C s 165 14.815634 7 C s
43 -12.905897 2 N s 14 9.725488 1 O s
167 -8.236291 7 C py 254 -7.587302 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078248D+00
MO Center= 1.0D+00, 6.0D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.953970 5 C s 227 -20.641973 9 C s
165 12.170128 7 C s 252 -10.412669 10 C s
142 8.624305 6 C py 169 -8.394491 7 C s
136 -7.299165 6 C s 172 7.322733 7 C pz
223 6.177751 9 C s 230 -5.825927 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089588D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.626597 6 C s 223 -11.956741 9 C s
39 -11.849359 2 N s 14 10.807043 1 O s
109 -8.309809 5 C py 72 -7.449089 3 O s
45 7.337073 2 N py 194 7.177311 8 C s
165 -6.635864 7 C s 169 5.692589 7 C s
Vector 183 Occ=0.000000D+00 E= 1.095942D+00
MO Center= -1.3D-02, 2.2D-01, 7.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.817901 10 C s 165 -9.466195 7 C s
136 8.964743 6 C s 194 8.403359 8 C s
223 -7.838995 9 C s 39 -5.243517 2 N s
110 -4.989793 5 C pz 107 -4.843636 5 C s
254 4.508534 10 C py 197 -3.828597 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.096300D+00
MO Center= -2.4D-02, 9.9D-02, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 29.866531 10 C s 165 -26.506365 7 C s
194 22.505932 8 C s 136 20.291435 6 C s
223 -17.637861 9 C s 107 -14.363278 5 C s
254 12.718888 10 C py 110 -11.316893 5 C pz
43 -10.964741 2 N s 285 -10.862311 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107772D+00
MO Center= 5.6D-01, -1.8D-01, 6.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.133643 10 C s 136 5.117534 6 C s
165 -5.064832 7 C s 194 4.788612 8 C s
223 -4.259605 9 C s 314 3.619927 12 O s
107 -3.106572 5 C s 343 -3.066203 13 O s
254 2.943138 10 C py 43 -2.795229 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116641D+00
MO Center= -1.0D-01, 3.0D-02, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.759188 7 C s 136 -16.275180 6 C s
252 -11.958324 10 C s 107 9.336073 5 C s
223 8.601396 9 C s 169 -8.000155 7 C s
72 7.750356 3 O s 167 -7.199693 7 C py
227 7.070131 9 C s 14 -6.373614 1 O s
Vector 187 Occ=0.000000D+00 E= 1.119280D+00
MO Center= -1.2D-01, 6.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -14.877402 6 C s 111 14.333430 5 C s
169 -11.231517 7 C s 194 -9.919678 8 C s
223 9.344992 9 C s 110 9.158510 5 C pz
107 7.890375 5 C s 39 7.832732 2 N s
252 -7.864073 10 C s 285 -6.830034 11 N s
Vector 188 Occ=0.000000D+00 E= 1.128462D+00
MO Center= 1.2D+00, 4.0D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.575321 13 O s 314 8.240920 12 O s
286 -3.871970 11 N px 288 3.095283 11 N pz
228 -2.609249 9 C px 199 2.505978 8 C px
282 -2.290702 11 N px 287 -2.019993 11 N py
252 1.855336 10 C s 136 1.764258 6 C s
Vector 189 Occ=0.000000D+00 E= 1.135816D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.307399 10 C s 14 14.197582 1 O s
72 -13.636569 3 O s 45 10.806222 2 N py
223 9.851463 9 C s 110 6.472868 5 C pz
39 5.915864 2 N s 108 5.256894 5 C px
44 -5.110577 2 N px 227 5.054600 9 C s
Vector 190 Occ=0.000000D+00 E= 1.152917D+00
MO Center= 2.1D-01, 3.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.862406 7 C s 227 -25.442759 9 C s
200 -15.368365 8 C py 136 -14.162674 6 C s
43 11.963870 2 N s 199 10.258838 8 C px
109 9.232505 5 C py 230 -8.961434 9 C pz
229 -7.677200 9 C py 170 7.442680 7 C px
Vector 191 Occ=0.000000D+00 E= 1.154924D+00
MO Center= 1.1D+00, -2.9D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.003681 13 O s 314 -10.696736 12 O s
286 7.858143 11 N px 288 -5.856898 11 N pz
227 -5.617231 9 C s 169 5.231337 7 C s
287 3.753765 11 N py 339 -3.366708 13 O s
199 3.201041 8 C px 229 -3.206220 9 C py
Vector 192 Occ=0.000000D+00 E= 1.159745D+00
MO Center= 6.2D-01, -2.5D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.846541 11 N s 111 16.624410 5 C s
227 -15.170401 9 C s 314 9.321975 12 O s
200 -7.852220 8 C py 172 7.266981 7 C pz
39 -6.475632 2 N s 229 -6.196486 9 C py
223 5.787257 9 C s 107 5.580491 5 C s
Vector 193 Occ=0.000000D+00 E= 1.168963D+00
MO Center= -6.4D-01, -1.1D-01, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.643956 7 C s 111 18.153064 5 C s
107 7.755435 5 C s 39 -7.016526 2 N s
200 5.968648 8 C py 14 -5.571388 1 O s
45 -5.437805 2 N py 229 4.522260 9 C py
230 4.174030 9 C pz 171 4.036820 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196655D+00
MO Center= 2.1D-01, 2.2D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.363094 5 C s 285 -15.560321 11 N s
169 -15.455860 7 C s 223 11.854569 9 C s
227 -10.099800 9 C s 252 -9.557857 10 C s
230 8.861155 9 C pz 72 7.416594 3 O s
228 7.345293 9 C px 142 7.012420 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197662D+00
MO Center= -4.7D-01, 6.3D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.236166 10 C s 136 19.935988 6 C s
43 -14.285935 2 N s 165 -14.233810 7 C s
223 -11.509328 9 C s 254 7.016774 10 C py
111 6.559387 5 C s 72 6.464636 3 O s
114 -6.061738 5 C pz 226 5.959255 9 C pz
Vector 196 Occ=0.000000D+00 E= 1.202966D+00
MO Center= 3.0D-01, -3.4D-04, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.900753 13 O s 314 -5.686834 12 O s
43 4.413500 2 N s 286 3.778610 11 N px
288 -3.449351 11 N pz 285 -3.310882 11 N s
339 -2.371223 13 O s 227 2.199649 9 C s
287 2.053005 11 N py 112 2.009189 5 C px
Vector 197 Occ=0.000000D+00 E= 1.207702D+00
MO Center= -1.3D-01, -3.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.228343 9 C s 43 16.932510 2 N s
285 -12.661851 11 N s 223 -10.926943 9 C s
111 -9.724897 5 C s 14 -9.422666 1 O s
200 8.019715 8 C py 230 7.699655 9 C pz
169 -7.108858 7 C s 72 -6.508082 3 O s
Vector 198 Occ=0.000000D+00 E= 1.223114D+00
MO Center= 1.9D-01, 6.6D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.155538 7 C s 227 -15.226961 9 C s
200 -10.418819 8 C py 194 -8.845188 8 C s
107 8.738706 5 C s 72 -7.347533 3 O s
285 7.317316 11 N s 230 -6.749007 9 C pz
199 6.534648 8 C px 14 6.084468 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230260D+00
MO Center= -7.6D-02, 2.2D-01, -2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.711945 9 C s 227 16.222106 9 C s
169 -11.654753 7 C s 194 -10.807829 8 C s
200 10.190053 8 C py 43 8.252209 2 N s
72 -7.117545 3 O s 172 -6.652311 7 C pz
111 -6.501949 5 C s 199 -5.987091 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242694D+00
MO Center= -2.0D-01, -6.8D-02, -2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.485439 5 C s 136 10.881647 6 C s
109 -10.527803 5 C py 255 9.795195 10 C pz
252 -9.649007 10 C s 253 9.401151 10 C px
72 8.356143 3 O s 165 -7.905321 7 C s
108 7.337414 5 C px 223 -6.503398 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252202D+00
MO Center= 4.2D-01, -6.0D-02, 5.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -7.735624 12 O s 169 7.403326 7 C s
107 -6.429263 5 C s 165 -6.315993 7 C s
194 6.324149 8 C s 343 6.194437 13 O s
223 -5.946573 9 C s 136 5.654263 6 C s
286 4.358526 11 N px 227 -4.104488 9 C s
Vector 202 Occ=0.000000D+00 E= 1.254999D+00
MO Center= -3.6D-01, 4.1D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.679956 5 C s 169 -12.994907 7 C s
194 -12.987778 8 C s 252 -8.464063 10 C s
227 8.177779 9 C s 72 7.335734 3 O s
138 7.313428 6 C py 223 7.152138 9 C s
165 6.540820 7 C s 200 6.417911 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289412D+00
MO Center= 2.4D-01, -8.3D-02, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.571598 5 C s 43 -9.724490 2 N s
136 -9.550506 6 C s 14 8.620781 1 O s
252 8.378267 10 C s 339 7.752823 13 O s
223 -7.045444 9 C s 10 -6.281575 1 O s
310 -6.297967 12 O s 343 -5.660160 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293449D+00
MO Center= -1.6D-01, -8.5D-02, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -14.263662 5 C s 136 13.611729 6 C s
43 13.491632 2 N s 252 -12.196917 10 C s
14 -11.489691 1 O s 111 -9.655974 5 C s
223 8.801344 9 C s 10 8.421742 1 O s
165 -7.907522 7 C s 41 6.360083 2 N py
Vector 205 Occ=0.000000D+00 E= 1.304271D+00
MO Center= 2.4D-02, 1.4D-01, 3.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.300275 7 C s 111 10.622350 5 C s
139 -9.591437 6 C pz 252 -9.146214 10 C s
108 8.239512 5 C px 168 -7.965111 7 C pz
196 7.370793 8 C py 368 -7.401138 14 O s
107 7.148234 5 C s 109 -7.071005 5 C py
Vector 206 Occ=0.000000D+00 E= 1.312587D+00
MO Center= -5.5D-01, 3.1D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.268329 13 O s 314 -1.858579 12 O s
43 -1.677760 2 N s 286 1.652319 11 N px
180 1.288157 7 C dxy 108 -1.201433 5 C px
310 1.103294 12 O s 183 -1.067580 7 C dyz
114 -1.020600 5 C pz 138 0.904231 6 C py
Vector 207 Occ=0.000000D+00 E= 1.318095D+00
MO Center= -1.9D-01, 3.3D-01, -6.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.280582 11 N s 43 8.523844 2 N s
111 -8.283123 5 C s 368 6.370767 14 O s
136 5.633786 6 C s 169 5.112507 7 C s
197 -4.986286 8 C pz 165 -4.865704 7 C s
223 -4.745938 9 C s 194 -4.452740 8 C s
Vector 208 Occ=0.000000D+00 E= 1.321952D+00
MO Center= -3.2D-01, 1.0D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.838107 5 C s 252 -19.441656 10 C s
136 -12.720128 6 C s 223 12.673671 9 C s
226 -10.012373 9 C pz 227 9.406737 9 C s
255 -8.783847 10 C pz 254 -8.452317 10 C py
194 7.530055 8 C s 224 -6.303745 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339200D+00
MO Center= -9.6D-01, 3.3D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.490852 6 C s 285 11.748855 11 N s
165 -9.501200 7 C s 252 -8.088118 10 C s
139 7.287442 6 C pz 109 6.985978 5 C py
168 6.832401 7 C pz 43 -6.280325 2 N s
169 6.045880 7 C s 255 -5.849376 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349184D+00
MO Center= -5.0D-01, 2.5D-01, -5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.355174 9 C s 194 -7.926991 8 C s
39 -7.123685 2 N s 169 -6.518306 7 C s
252 -6.294499 10 C s 109 -5.453061 5 C py
196 4.349095 8 C py 219 -4.157625 9 C s
225 4.091217 9 C py 41 -3.944440 2 N py
Vector 211 Occ=0.000000D+00 E= 1.374101D+00
MO Center= -9.8D-01, 1.3D+00, -6.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.322894 10 C s 194 18.307196 8 C s
223 -17.768750 9 C s 107 -14.472487 5 C s
227 12.063507 9 C s 165 -11.699535 7 C s
111 -11.351612 5 C s 197 -6.732958 8 C pz
142 -6.287562 6 C py 39 6.113440 2 N s
Vector 212 Occ=0.000000D+00 E= 1.378555D+00
MO Center= 6.4D-02, 2.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.692739 10 C s 165 9.887753 7 C s
111 9.738478 5 C s 107 -8.665854 5 C s
109 7.708329 5 C py 169 -7.704988 7 C s
194 -7.313283 8 C s 195 6.907081 8 C px
225 -6.795202 9 C py 196 -6.747714 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395291D+00
MO Center= 9.6D-02, -6.8D-02, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.511132 8 C s 196 -8.644446 8 C py
223 -8.503838 9 C s 136 7.957132 6 C s
225 -7.805089 9 C py 111 -6.629207 5 C s
252 -6.248794 10 C s 169 6.086295 7 C s
368 5.414724 14 O s 165 -5.382005 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399353D+00
MO Center= 2.0D-02, -2.0D-01, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.229480 9 C s 196 4.901851 8 C py
225 4.746956 9 C py 194 -4.612832 8 C s
111 3.456737 5 C s 169 -2.940655 7 C s
107 2.848070 5 C s 197 2.351865 8 C pz
168 -2.202211 7 C pz 368 -2.115989 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413177D+00
MO Center= -1.5D-01, -1.6D-01, -3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.365338 6 C s 165 -1.361072 7 C s
154 1.218716 6 C dyz 197 -1.146265 8 C pz
122 -1.121219 5 C dxy 137 1.079503 6 C px
151 -1.051317 6 C dxy 314 0.990549 12 O s
107 -0.968380 5 C s 111 -0.971824 5 C s
Vector 216 Occ=0.000000D+00 E= 1.430323D+00
MO Center= 2.3D-01, 8.0D-01, 7.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.052768 7 C s 136 -14.757764 6 C s
194 -11.232650 8 C s 285 9.086659 11 N s
168 -7.260951 7 C pz 196 6.734916 8 C py
139 -6.612773 6 C pz 111 -6.287523 5 C s
225 5.735084 9 C py 227 5.735112 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446830D+00
MO Center= 5.4D-02, 5.0D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.893939 9 C s 136 25.051690 6 C s
252 24.433394 10 C s 165 -21.676960 7 C s
194 20.889605 8 C s 107 -19.682039 5 C s
169 -9.813651 7 C s 167 8.373575 7 C py
109 -7.973696 5 C py 39 -7.849750 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463866D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.597257 6 C s 194 5.597600 8 C s
223 -5.108539 9 C s 252 4.675730 10 C s
165 -4.433279 7 C s 111 4.238563 5 C s
169 -2.621927 7 C s 285 -2.500765 11 N s
39 -2.417646 2 N s 167 1.821819 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475303D+00
MO Center= -5.2D-01, 7.2D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.570632 5 C s 107 9.677765 5 C s
169 -7.852966 7 C s 165 7.109641 7 C s
171 6.453662 7 C py 138 6.070428 6 C py
196 -5.930550 8 C py 109 5.310937 5 C py
168 4.684730 7 C pz 225 -4.662880 9 C py
Vector 220 Occ=0.000000D+00 E= 1.510229D+00
MO Center= 3.3D-01, -2.9D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.940547 7 C s 165 -8.079163 7 C s
227 -6.352199 9 C s 136 6.083500 6 C s
194 5.722292 8 C s 111 -5.369829 5 C s
223 -5.040554 9 C s 229 -4.483281 9 C py
107 -4.429252 5 C s 258 4.316722 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513578D+00
MO Center= -2.1D-01, -1.4D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.302980 7 C s 165 -11.990351 7 C s
194 9.795157 8 C s 136 9.396641 6 C s
227 -9.244061 9 C s 223 -8.708499 9 C s
111 -6.195445 5 C s 258 5.957903 10 C py
225 -5.866064 9 C py 107 -5.814530 5 C s
Vector 222 Occ=0.000000D+00 E= 1.534962D+00
MO Center= -5.0D-01, 1.6D-01, -5.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.118782 5 C s 165 -13.995075 7 C s
194 12.239318 8 C s 136 12.060199 6 C s
169 -10.331462 7 C s 252 10.356059 10 C s
227 -9.406229 9 C s 142 7.963137 6 C py
223 -7.369335 9 C s 368 6.423070 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564652D+00
MO Center= -4.0D-01, 2.1D-01, -4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.003170 5 C s 281 -6.234989 11 N s
107 5.876462 5 C s 194 5.715741 8 C s
223 -5.463163 9 C s 227 -5.135644 9 C s
43 -5.077539 2 N s 368 5.054207 14 O s
197 -4.873470 8 C pz 226 4.798523 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566899D+00
MO Center= -3.3D-01, 3.7D-02, -4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.450711 5 C s 107 5.237410 5 C s
281 -4.543210 11 N s 227 -4.298076 9 C s
43 -4.035734 2 N s 194 3.909478 8 C s
226 3.719402 9 C pz 197 -3.693889 8 C pz
368 3.551384 14 O s 223 -3.261325 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599361D+00
MO Center= -5.6D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.879979 9 C s 107 8.408177 5 C s
136 -6.194423 6 C s 111 6.136796 5 C s
165 4.728722 7 C s 194 -4.703879 8 C s
42 -3.739084 2 N pz 39 -3.373893 2 N s
167 -3.344217 7 C py 43 -3.192885 2 N s
Vector 226 Occ=0.000000D+00 E= 1.614201D+00
MO Center= -2.1D+00, -7.0D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.928195 3 O dxy 87 -0.810362 3 O dzz
84 0.682468 3 O dxz 95 0.576703 4 H px
82 0.503872 3 O dxx 25 0.500049 1 O dxy
42 0.489474 2 N pz 40 -0.459543 2 N px
97 -0.433302 4 H pz 44 0.407318 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637059D+00
MO Center= 1.8D-01, 2.1D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.065917 9 C s 227 -10.739664 9 C s
252 -8.240874 10 C s 200 -6.355685 8 C py
111 5.983243 5 C s 136 -5.952184 6 C s
169 5.369869 7 C s 172 5.217790 7 C pz
39 5.177773 2 N s 110 5.024185 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.648007D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.088329 7 C s 223 13.066566 9 C s
252 -10.333698 10 C s 281 8.916175 11 N s
136 -8.790302 6 C s 197 8.030822 8 C pz
194 -7.615287 8 C s 169 -7.457973 7 C s
368 -6.809053 14 O s 224 -6.281581 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668298D+00
MO Center= -1.8D-01, -3.3D-02, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.818285 11 N s 111 8.967080 5 C s
165 8.457237 7 C s 194 -8.094107 8 C s
224 -7.089492 9 C px 226 -7.095371 9 C pz
197 6.940456 8 C pz 41 -6.724649 2 N py
108 -6.320830 5 C px 109 5.725063 5 C py
Vector 230 Occ=0.000000D+00 E= 1.701783D+00
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.798888 5 C s 252 -8.645013 10 C s
223 7.518112 9 C s 109 -6.570325 5 C py
281 6.245726 11 N s 136 5.431919 6 C s
43 -4.620257 2 N s 169 -4.365824 7 C s
41 3.830353 2 N py 285 -3.613141 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709518D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.521430 13 O s 282 3.272218 11 N px
310 -3.158540 12 O s 284 -2.818668 11 N pz
283 2.023229 11 N py 136 -1.347084 6 C s
165 1.330819 7 C s 224 -1.308831 9 C px
311 1.236313 12 O px 195 1.209459 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733582D+00
MO Center= 7.4D-01, -4.2D-01, 7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.385404 9 C s 281 7.050911 11 N s
39 -5.985416 2 N s 226 -4.826221 9 C pz
110 -4.690249 5 C pz 108 -4.367731 5 C px
194 -4.148013 8 C s 41 -3.665697 2 N py
252 -3.673802 10 C s 240 -3.474367 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752389D+00
MO Center= 9.4D-01, 1.0D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.864983 8 C s 225 -5.543438 9 C py
226 -4.419495 9 C pz 255 -4.334640 10 C pz
196 -4.195417 8 C py 253 -3.529834 10 C px
223 -3.229111 9 C s 165 -2.732523 7 C s
109 2.675695 5 C py 227 -2.532432 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759586D+00
MO Center= 5.8D-01, 1.5D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.288840 8 C s 225 -4.638451 9 C py
226 -3.989070 9 C pz 196 -3.677740 8 C py
255 -3.458296 10 C pz 223 -3.372171 9 C s
165 -3.013306 7 C s 253 -2.654409 10 C px
39 -2.320577 2 N s 169 2.307823 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797636D+00
MO Center= 5.7D-01, -3.8D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.943752 2 N s 252 11.713601 10 C s
107 -9.262398 5 C s 223 -7.602012 9 C s
194 7.292654 8 C s 197 -6.561904 8 C pz
109 6.500294 5 C py 224 6.504811 9 C px
226 6.522928 9 C pz 285 -5.827283 11 N s
Vector 236 Occ=0.000000D+00 E= 1.800520D+00
MO Center= -3.4D-01, 3.9D-02, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.457982 11 N s 223 10.350429 9 C s
252 -9.643528 10 C s 39 -7.097936 2 N s
285 -6.754598 11 N s 224 -6.244583 9 C px
226 -5.910319 9 C pz 109 -5.734763 5 C py
194 -4.548403 8 C s 225 4.295232 9 C py
Vector 237 Occ=0.000000D+00 E= 1.837227D+00
MO Center= 1.2D-01, -1.3D-01, 6.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -13.640168 10 C s 39 13.480446 2 N s
225 -10.156284 9 C py 255 -8.428377 10 C pz
226 -7.183506 9 C pz 223 7.141132 9 C s
110 6.921581 5 C pz 109 6.681574 5 C py
253 -5.080246 10 C px 42 4.817034 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847317D+00
MO Center= -5.8D-02, 1.0D-01, -1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.391476 2 N s 285 6.388035 11 N s
252 -5.992012 10 C s 165 5.021696 7 C s
136 -4.529128 6 C s 110 4.390273 5 C pz
227 -3.868468 9 C s 197 3.025260 8 C pz
368 -2.942857 14 O s 108 2.822452 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887824D+00
MO Center= 3.2D-02, 6.7D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.700207 10 C s 136 8.309861 6 C s
165 -7.913680 7 C s 107 -7.798665 5 C s
223 -7.378361 9 C s 39 4.205833 2 N s
197 -3.964676 8 C pz 194 3.716726 8 C s
254 3.329922 10 C py 368 3.283956 14 O s
Vector 240 Occ=0.000000D+00 E= 1.908778D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.948712 5 C dxy 53 0.907117 2 N dxx
86 0.843614 3 O dyz 58 -0.778361 2 N dzz
83 -0.677180 3 O dxy 82 0.631626 3 O dxx
123 0.602198 5 C dxz 69 0.587566 3 O px
151 0.562267 6 C dxy 125 -0.511223 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.919128D+00
MO Center= -9.5D-01, -8.5D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.188525 2 N s 111 9.073885 5 C s
107 -7.575640 5 C s 252 6.450498 10 C s
169 -4.876530 7 C s 136 4.821807 6 C s
122 4.316717 5 C dxy 35 -3.965197 2 N s
226 3.953822 9 C pz 138 -3.465944 6 C py
Vector 242 Occ=0.000000D+00 E= 1.951911D+00
MO Center= 8.5D-01, 4.0D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.908020 10 C s 295 -0.911475 11 N dxx
213 0.835544 8 C dzz 299 -0.838402 11 N dyz
326 -0.756961 12 O dxz 111 0.744460 5 C s
355 0.690294 13 O dxz 383 -0.691648 14 O dxy
387 0.677263 14 O dzz 369 0.651540 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990575D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.188591 7 C s 252 -8.102726 10 C s
136 -7.723019 6 C s 107 7.030840 5 C s
223 5.995014 9 C s 281 -6.003040 11 N s
211 -4.312415 8 C dyy 190 -4.187666 8 C s
219 4.136648 9 C s 197 4.063271 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057409D+00
MO Center= -6.8D-01, -2.8D-01, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.959010 2 N s 111 7.412273 5 C s
252 -7.433173 10 C s 68 -4.668688 3 O s
110 4.181241 5 C pz 43 -3.798903 2 N s
41 3.619014 2 N py 281 -3.586551 11 N s
108 3.459503 5 C px 223 3.416536 9 C s
Vector 245 Occ=0.000000D+00 E= 2.078719D+00
MO Center= -1.2D+00, -9.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.506455 2 N dxy 25 1.348220 1 O dxy
57 -1.124187 2 N dyz 125 0.899425 5 C dyz
121 0.819519 5 C dxx 28 -0.814385 1 O dyz
11 0.737940 1 O px 26 0.694756 1 O dxz
55 0.690986 2 N dxz 56 0.627383 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082791D+00
MO Center= 1.9D-01, -8.5D-02, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.060240 10 C dyy 409 -4.978246 17 H s
169 4.047363 7 C s 126 -3.719712 5 C dzz
248 3.372637 10 C s 111 -2.933364 5 C s
103 -2.877623 5 C s 123 -2.856568 5 C dxz
125 -2.867822 5 C dyz 42 2.495868 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115247D+00
MO Center= -5.2D-01, 4.4D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.170480 15 H s 223 6.437198 9 C s
132 -6.338807 6 C s 182 5.746090 7 C dyy
281 5.540581 11 N s 399 -5.563702 16 H s
152 -5.446906 6 C dxz 161 4.827996 7 C s
150 -4.793691 6 C dxx 151 4.683858 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148646D+00
MO Center= 1.1D+00, -6.4D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.533747 11 N dyz 325 -1.201786 12 O dxy
237 1.170780 9 C dxx 296 -1.176436 11 N dxy
295 1.146867 11 N dxx 339 -1.073720 13 O s
310 1.036981 12 O s 209 -1.028384 8 C dxy
241 1.032239 9 C dyz 267 0.873702 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.177021D+00
MO Center= 1.5D+00, -6.5D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.293496 11 N dxy 326 1.213039 12 O dxz
297 1.121903 11 N dxz 300 -1.093597 11 N dzz
209 -0.955311 8 C dxy 325 0.925374 12 O dxy
241 0.896779 9 C dyz 295 0.842015 11 N dxx
238 -0.810346 9 C dxy 356 0.783276 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199101D+00
MO Center= 6.1D-01, -4.8D-01, 5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.927677 11 N s 285 4.165941 11 N s
295 -3.673131 11 N dxx 89 -3.575451 4 H s
252 3.545758 10 C s 228 -3.285785 9 C px
230 -3.240422 9 C pz 298 -3.235593 11 N dyy
277 -3.203059 11 N s 300 -3.095208 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.202055D+00
MO Center= 2.8D-01, -1.4D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.134925 2 N s 252 -7.174912 10 C s
111 6.447128 5 C s 409 -5.134031 17 H s
223 5.033461 9 C s 110 4.736654 5 C pz
269 4.507292 10 C dyy 125 -4.139764 5 C dyz
43 -4.085307 2 N s 108 3.611930 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234343D+00
MO Center= -1.1D+00, 3.0D-02, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.753254 3 O s 89 -6.646233 4 H s
39 -6.272721 2 N s 285 -3.922065 11 N s
194 -3.253546 8 C s 70 -3.178711 3 O py
107 3.147387 5 C s 225 3.116109 9 C py
227 3.071507 9 C s 409 -2.975988 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343205D+00
MO Center= -9.0D-01, 2.8D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.776958 3 O s 111 8.227512 5 C s
252 7.711503 10 C s 165 -7.093644 7 C s
389 6.925098 15 H s 399 -6.754068 16 H s
182 6.649923 7 C dyy 72 -5.522253 3 O s
152 -4.713320 6 C dxz 169 -4.532953 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407796D+00
MO Center= -7.6D-01, -5.3D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.548679 5 C s 136 -7.075394 6 C s
227 -6.998048 9 C s 39 6.905540 2 N s
10 -6.808190 1 O s 109 6.182608 5 C py
41 -5.803745 2 N py 165 5.246965 7 C s
154 -4.052981 6 C dyz 399 3.947493 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427756D+00
MO Center= -4.7D-02, -1.0D+00, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.126457 5 C s 10 6.906720 1 O s
339 5.538595 13 O s 169 -4.212184 7 C s
41 3.847856 2 N py 227 -3.857557 9 C s
12 3.242649 1 O py 43 3.155939 2 N s
252 -3.153782 10 C s 284 -3.140055 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.433127D+00
MO Center= 1.2D+00, -6.4D-01, 4.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.487264 12 O s 111 6.160320 5 C s
282 -4.719636 11 N px 10 4.629689 1 O s
227 -3.657610 9 C s 311 -3.560959 12 O px
339 -2.993778 13 O s 41 2.591928 2 N py
169 -2.549173 7 C s 314 2.389094 12 O s
Vector 257 Occ=0.000000D+00 E= 2.498240D+00
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.385358 9 C s 212 3.577663 8 C dyz
136 -3.188875 6 C s 125 -3.009908 5 C dyz
248 -2.875995 10 C s 154 -2.646981 6 C dyz
368 -2.621263 14 O s 165 2.569323 7 C s
227 -2.512540 9 C s 123 2.266643 5 C dxz
Vector 258 Occ=0.000000D+00 E= 2.512387D+00
MO Center= 3.5D-01, 4.7D-01, 7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.102545 14 O s 136 -5.305277 6 C s
107 4.977530 5 C s 169 -4.971243 7 C s
194 -4.413860 8 C s 389 -4.065253 15 H s
154 -4.024972 6 C dyz 165 3.749689 7 C s
399 3.566541 16 H s 111 3.463244 5 C s
Vector 259 Occ=0.000000D+00 E= 2.520687D+00
MO Center= 2.3D-01, -5.1D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.556100 11 N s 223 -6.821628 9 C s
111 -5.228946 5 C s 310 5.173905 12 O s
339 5.145933 13 O s 136 5.064448 6 C s
169 5.009488 7 C s 368 4.391130 14 O s
165 -4.363248 7 C s 230 -4.167769 9 C pz
Vector 260 Occ=0.000000D+00 E= 2.535436D+00
MO Center= 1.6D-01, 3.1D-01, 5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.090591 13 O s 310 -3.037803 12 O s
282 2.780615 11 N px 165 -2.293198 7 C s
169 2.303090 7 C s 284 -2.271195 11 N pz
368 1.800010 14 O s 111 -1.752198 5 C s
197 -1.656703 8 C pz 342 -1.663401 13 O pz
Vector 261 Occ=0.000000D+00 E= 2.539588D+00
MO Center= 1.6D-01, 9.4D-01, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.219782 7 C s 165 7.129938 7 C s
368 -6.701089 14 O s 197 5.169505 8 C pz
281 4.818513 11 N s 111 4.600065 5 C s
223 3.761071 9 C s 136 -3.673233 6 C s
182 -3.617969 7 C dyy 210 3.565400 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.576535D+00
MO Center= 4.3D-01, -2.6D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.738561 11 N s 368 -5.733327 14 O s
409 4.013255 17 H s 230 -3.938105 9 C pz
223 3.841278 9 C s 228 -3.666744 9 C px
190 3.515902 8 C s 339 3.351409 13 O s
269 -3.222546 10 C dyy 197 3.002016 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590210D+00
MO Center= 6.1D-01, -7.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.984669 5 C s 223 -8.110490 9 C s
252 7.486009 10 C s 285 -6.424344 11 N s
169 -5.154755 7 C s 269 -4.516190 10 C dyy
409 4.156301 17 H s 39 -3.543013 2 N s
123 3.550905 5 C dxz 248 -3.378361 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652986D+00
MO Center= -1.7D+00, 1.4D-01, -2.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.383182 3 O s 136 -7.203749 6 C s
43 7.062020 2 N s 39 6.321569 2 N s
165 6.100096 7 C s 227 6.057031 9 C s
223 5.701929 9 C s 399 5.140783 16 H s
182 -4.492247 7 C dyy 252 -3.718565 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700987D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832133 7 C px 104 -0.707889 5 C px
164 -0.627725 7 C pz 158 -0.618988 7 C px
133 0.590139 6 C px 106 0.538189 5 C pz
100 0.493893 5 C px 160 0.465695 7 C pz
135 -0.454182 6 C pz 129 -0.447609 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730535D+00
MO Center= -6.4D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.889354 6 C px 314 0.826484 12 O s
310 0.757667 12 O s 249 -0.726781 10 C px
135 -0.671111 6 C pz 129 -0.626826 6 C px
339 -0.611434 13 O s 282 -0.580301 11 N px
104 0.564543 5 C px 251 0.554053 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774657D+00
MO Center= 7.6D-02, 3.4D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.936994 8 C px 343 0.713707 13 O s
193 -0.706704 8 C pz 104 -0.677777 5 C px
187 -0.628682 8 C px 112 0.609098 5 C px
220 0.608929 9 C px 249 -0.585638 10 C px
257 -0.510780 10 C px 106 0.503065 5 C pz
Vector 268 Occ=0.000000D+00 E= 2.826948D+00
MO Center= 3.7D-01, 4.2D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.687258 12 O s 343 -1.345665 13 O s
286 -1.314016 11 N px 288 1.076780 11 N pz
220 -0.892408 9 C px 39 -0.785941 2 N s
191 0.757902 8 C px 287 -0.685060 11 N py
222 0.671036 9 C pz 339 0.668547 13 O s
Vector 269 Occ=0.000000D+00 E= 2.841478D+00
MO Center= -8.1D-01, 9.6D-01, -5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.545557 2 N s 227 -6.083530 9 C s
389 -4.748601 15 H s 111 4.156038 5 C s
110 3.778258 5 C pz 136 -3.282781 6 C s
223 -3.225384 9 C s 196 -2.885409 8 C py
194 2.796492 8 C s 200 -2.753039 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904299D+00
MO Center= -7.9D-02, 1.9D-01, 9.7D-04, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.576672 10 C s 227 7.373171 9 C s
223 -5.500750 9 C s 254 5.354689 10 C py
14 -4.984759 1 O s 409 4.411533 17 H s
165 4.224030 7 C s 169 -4.207981 7 C s
200 4.152200 8 C py 45 -3.664897 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914724D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.682694 7 C s 252 6.958358 10 C s
39 -5.681751 2 N s 111 -4.334678 5 C s
110 -4.100002 5 C pz 399 3.882109 16 H s
254 3.435878 10 C py 167 -2.995077 7 C py
227 -2.969184 9 C s 72 -2.770683 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977368D+00
MO Center= -2.4D-01, 5.3D-01, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.999310 12 O s 339 -0.997931 13 O s
282 -0.907056 11 N px 343 -0.757167 13 O s
284 0.692282 11 N pz 220 0.609488 9 C px
133 -0.598330 6 C px 162 0.598516 7 C px
314 0.593719 12 O s 249 -0.585684 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983931D+00
MO Center= -3.8D-01, 8.4D-01, -4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.432374 12 O s 111 0.742821 5 C s
227 -0.690536 9 C s 285 -0.676962 11 N s
343 -0.644586 13 O s 288 0.570090 11 N pz
282 -0.541631 11 N px 286 -0.535006 11 N px
287 -0.466288 11 N py 145 0.456997 6 C dxy
Vector 274 Occ=0.000000D+00 E= 3.053148D+00
MO Center= -3.1D-01, 6.7D-01, -3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.496186 2 N s 68 4.513356 3 O s
72 -4.532978 3 O s 169 4.140763 7 C s
111 -4.032396 5 C s 165 -3.740217 7 C s
136 2.620934 6 C s 310 -2.028653 12 O s
14 -1.971767 1 O s 339 -1.924056 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071996D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.145211 13 O s 314 -1.504857 12 O s
286 1.191727 11 N px 339 -1.191580 13 O s
111 0.981351 5 C s 310 0.847828 12 O s
288 -0.801597 11 N pz 220 0.702961 9 C px
224 -0.618695 9 C px 222 -0.590080 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105805D+00
MO Center= -5.4D-01, 3.4D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.208014 2 N s 72 -4.918167 3 O s
68 4.395828 3 O s 14 -4.361554 1 O s
111 -3.967033 5 C s 368 3.394542 14 O s
10 3.151755 1 O s 107 3.129735 5 C s
285 -3.145164 11 N s 194 2.528626 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135525D+00
MO Center= -4.0D-01, -1.1D+00, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.779070 1 O s 227 -11.182594 9 C s
10 -10.117260 1 O s 45 6.886393 2 N py
43 -6.823336 2 N s 72 -6.616298 3 O s
111 5.409281 5 C s 68 5.255119 3 O s
169 5.259660 7 C s 200 -5.035431 8 C py
Vector 278 Occ=0.000000D+00 E= 3.142965D+00
MO Center= 1.0D-01, -6.6D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.059646 5 C s 227 -8.971898 9 C s
72 8.253555 3 O s 68 -7.099573 3 O s
285 -6.805559 11 N s 14 -6.552539 1 O s
339 -6.550725 13 O s 343 6.200019 13 O s
169 -5.294950 7 C s 10 4.992644 1 O s
Vector 279 Occ=0.000000D+00 E= 3.145820D+00
MO Center= 2.0D+00, -9.6D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.297125 12 O s 343 -10.732969 13 O s
310 -9.539321 12 O s 339 7.706035 13 O s
286 -6.288497 11 N px 288 4.403512 11 N pz
287 -2.872846 11 N py 324 2.405299 12 O dxx
327 2.376373 12 O dyy 329 2.366272 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176183D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.039564 14 O s 252 13.860358 10 C s
165 -13.420754 7 C s 223 -12.700168 9 C s
136 9.590036 6 C s 197 -7.137680 8 C pz
107 -6.846365 5 C s 194 6.789622 8 C s
254 5.477129 10 C py 111 5.331841 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199540D+00
MO Center= -3.2D-01, 7.4D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.280125 9 C s 43 5.322079 2 N s
136 -4.523141 6 C s 72 -3.759414 3 O s
111 -3.141082 5 C s 169 2.798604 7 C s
254 -2.415148 10 C py 165 -2.320053 7 C s
110 2.205253 5 C pz 39 2.064625 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207055D+00
MO Center= -1.5D-01, 2.0D-01, -8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.669397 13 O s 310 1.542348 12 O s
343 0.883572 13 O s 261 0.766932 10 C dxy
314 -0.756692 12 O s 252 -0.737422 10 C s
282 -0.701578 11 N px 267 -0.605237 10 C dxy
226 -0.547144 9 C pz 264 -0.469362 10 C dyz
Vector 283 Occ=0.000000D+00 E= 3.225337D+00
MO Center= -3.7D-01, 2.2D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.428077 1 O s 169 -5.188636 7 C s
111 4.789247 5 C s 43 -3.801012 2 N s
10 -3.718226 1 O s 45 3.268826 2 N py
223 -2.669507 9 C s 230 2.649416 9 C pz
368 2.596722 14 O s 227 2.547932 9 C s
Vector 284 Occ=0.000000D+00 E= 3.231140D+00
MO Center= -8.1D-02, 4.7D-01, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.493234 2 N s 111 -5.484390 5 C s
285 5.252970 11 N s 252 -4.704543 10 C s
368 4.395855 14 O s 223 -4.207246 9 C s
169 4.022520 7 C s 14 -3.752644 1 O s
39 3.171354 2 N s 194 2.950435 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233759D+00
MO Center= -1.5D-01, 4.7D-01, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.473187 5 C s 43 -5.212058 2 N s
169 -4.213281 7 C s 285 -4.209795 11 N s
223 3.636017 9 C s 368 -3.584939 14 O s
252 3.285524 10 C s 14 3.253554 1 O s
310 -3.062340 12 O s 10 -2.606889 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252992D+00
MO Center= -5.8D-01, 5.3D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.540678 5 C s 227 -8.118853 9 C s
169 -7.398201 7 C s 43 -5.812604 2 N s
72 4.933482 3 O s 194 4.840052 8 C s
142 4.801664 6 C py 68 -4.747125 3 O s
39 3.759309 2 N s 172 3.367037 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277534D+00
MO Center= -3.4D-01, 9.8D-01, 9.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.305737 14 O s 136 1.882066 6 C s
223 -1.768478 9 C s 165 -1.682192 7 C s
39 1.520633 2 N s 197 -1.418121 8 C pz
43 -1.317443 2 N s 167 1.259691 7 C py
252 1.259261 10 C s 310 1.088023 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278390D+00
MO Center= -4.1D-01, 8.1D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.486013 14 O s 136 3.987628 6 C s
223 -3.660858 9 C s 165 -3.629808 7 C s
39 3.299869 2 N s 252 2.953250 10 C s
43 -2.897140 2 N s 197 -2.809973 8 C pz
167 2.645226 7 C py 72 2.279641 3 O s
Vector 289 Occ=0.000000D+00 E= 3.339536D+00
MO Center= -1.3D-01, 5.5D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.769281 9 C s 136 8.708820 6 C s
169 -7.818100 7 C s 252 -6.928446 10 C s
109 -4.921267 5 C py 200 4.458818 8 C py
229 4.184082 9 C py 167 4.114304 7 C py
138 -4.079778 6 C py 254 -3.831222 10 C py
Vector 290 Occ=0.000000D+00 E= 3.358191D+00
MO Center= -1.2D-01, 5.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.359678 5 C s 194 -6.532973 8 C s
136 -6.267518 6 C s 252 -5.868504 10 C s
223 4.787490 9 C s 165 4.515466 7 C s
254 -3.827091 10 C py 197 3.107534 8 C pz
167 -3.029779 7 C py 285 2.840997 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358603D+00
MO Center= -9.5D-02, 5.7D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.824229 5 C s 136 -6.832109 6 C s
194 -6.786188 8 C s 252 -5.900974 10 C s
165 4.829687 7 C s 223 4.780010 9 C s
254 -3.539497 10 C py 167 -3.238236 7 C py
285 3.088421 11 N s 197 2.754151 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.391230D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.432372 5 C s 227 -6.145586 9 C s
111 5.282849 5 C s 252 -5.170015 10 C s
165 4.837373 7 C s 109 -4.238319 5 C py
43 -3.902884 2 N s 108 3.288716 5 C px
255 3.253818 10 C pz 253 3.119518 10 C px
Vector 293 Occ=0.000000D+00 E= 3.407041D+00
MO Center= -8.5D-02, 7.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.148917 8 C s 136 5.307126 6 C s
227 4.402465 9 C s 107 -3.642655 5 C s
109 -3.653263 5 C py 165 -3.481200 7 C s
138 -3.030167 6 C py 111 -2.908610 5 C s
230 2.671403 9 C pz 399 -2.486063 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411606D+00
MO Center= -1.1D-01, 9.1D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.706474 13 O s 310 1.585078 12 O s
194 1.292783 8 C s 136 0.865396 6 C s
282 -0.755871 11 N px 213 -0.750728 8 C dzz
122 -0.730941 5 C dxy 284 0.711742 11 N pz
209 -0.699919 8 C dxy 109 -0.690130 5 C py
Vector 295 Occ=0.000000D+00 E= 3.418460D+00
MO Center= -1.7D-01, 4.2D-01, -1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.160248 12 O s 339 -2.055468 13 O s
314 -1.047720 12 O s 282 -1.036822 11 N px
343 0.964789 13 O s 209 -0.843933 8 C dxy
194 0.814964 8 C s 284 0.812355 11 N pz
136 0.807016 6 C s 238 -0.793781 9 C dxy
Vector 296 Occ=0.000000D+00 E= 3.429678D+00
MO Center= -4.5D-01, 9.3D-01, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.152323 7 C s 252 -4.570078 10 C s
223 4.544094 9 C s 194 -4.365255 8 C s
136 -4.283866 6 C s 167 -3.755268 7 C py
139 -3.320377 6 C pz 197 3.328147 8 C pz
39 2.884488 2 N s 110 2.447337 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.485312D+00
MO Center= -7.9D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.117426 6 C s 165 -7.928765 7 C s
107 -7.697524 5 C s 223 -7.289782 9 C s
252 6.993656 10 C s 111 -5.581420 5 C s
109 -5.234917 5 C py 254 4.475895 10 C py
43 -4.409500 2 N s 110 -3.925069 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488343D+00
MO Center= -2.0D-01, 5.3D-01, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.870804 6 C s 310 -1.457282 12 O s
339 1.376021 13 O s 223 -1.120358 9 C s
165 -1.000243 7 C s 241 0.988946 9 C dyz
107 -0.953615 5 C s 109 -0.862103 5 C py
169 0.852498 7 C s 266 -0.801491 10 C dxx
Vector 299 Occ=0.000000D+00 E= 3.499103D+00
MO Center= -4.0D-01, 6.7D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.194187 12 O s 339 -2.101326 13 O s
282 -1.455815 11 N px 284 1.020946 11 N pz
314 -1.024017 12 O s 154 -1.015806 6 C dyz
343 0.889680 13 O s 122 0.847330 5 C dxy
123 0.717860 5 C dxz 151 0.698592 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.512993D+00
MO Center= -4.6D-01, 5.7D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.861261 7 C s 227 -7.782231 9 C s
200 -4.414165 8 C py 229 -4.288591 9 C py
136 3.969709 6 C s 41 3.417098 2 N py
224 3.346678 9 C px 125 3.227552 5 C dyz
226 3.200918 9 C pz 154 3.127886 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553679D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.191830 9 C s 194 7.822211 8 C s
165 -5.994679 7 C s 43 -4.213840 2 N s
252 4.174124 10 C s 197 -3.115303 8 C pz
255 2.898556 10 C pz 389 2.665901 15 H s
227 -2.613761 9 C s 107 2.568236 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569637D+00
MO Center= -1.3D-02, 2.7D-02, -8.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.243953 12 O s 343 -1.180668 13 O s
241 1.029446 9 C dyz 237 0.993761 9 C dxx
267 0.939764 10 C dxy 213 0.753195 8 C dzz
242 -0.711018 9 C dzz 231 -0.684902 9 C dxx
209 -0.675118 8 C dxy 270 -0.670281 10 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579580D+00
MO Center= -1.4D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.933783 10 C s 223 -8.630064 9 C s
107 -8.283221 5 C s 136 5.371658 6 C s
194 5.355525 8 C s 165 -4.780175 7 C s
196 -4.312173 8 C py 254 4.093169 10 C py
169 4.046310 7 C s 399 -3.621490 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608298D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.899318 4 H px 94 -0.680515 4 H pz
95 -0.519897 4 H px 228 0.419658 9 C px
97 0.394602 4 H pz 93 0.380063 4 H py
230 -0.304909 9 C pz 286 -0.298931 11 N px
199 -0.292491 8 C px 267 -0.270464 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614737D+00
MO Center= -2.3D-01, 5.4D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.090348 8 C s 266 -0.988001 10 C dxx
238 -0.929079 9 C dxy 125 -0.914078 5 C dyz
184 -0.880189 7 C dzz 242 0.868012 9 C dzz
225 -0.862618 9 C py 209 -0.798008 8 C dxy
212 0.786958 8 C dyz 151 0.776288 6 C dxy
Vector 306 Occ=0.000000D+00 E= 3.622741D+00
MO Center= 1.8D-01, 2.3D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.592240 8 C s 225 -6.402160 9 C py
165 -4.803207 7 C s 223 -4.615301 9 C s
196 -3.797544 8 C py 136 3.541305 6 C s
197 -3.102855 8 C pz 254 2.942782 10 C py
409 2.920499 17 H s 248 -2.767167 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668833D+00
MO Center= -2.0D-01, 3.8D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.915643 11 N s 111 -4.324087 5 C s
223 -3.185257 9 C s 252 2.969526 10 C s
110 -2.803618 5 C pz 107 -2.568589 5 C s
138 -2.505826 6 C py 270 -2.396236 10 C dyz
219 2.327778 9 C s 225 2.148077 9 C py
Vector 308 Occ=0.000000D+00 E= 3.711049D+00
MO Center= -1.1D+00, -3.2D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.150686 2 N px 112 -1.067284 5 C px
38 -0.873037 2 N pz 114 0.846077 5 C pz
32 -0.840887 2 N px 339 0.826748 13 O s
267 -0.819905 10 C dxy 343 -0.814368 13 O s
44 0.782477 2 N px 286 -0.736808 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744224D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.461149 10 C s 125 -2.884911 5 C dyz
138 -2.776561 6 C py 41 -2.475120 2 N py
165 -2.319571 7 C s 107 -2.303996 5 C s
180 2.220915 7 C dxy 197 -2.167786 8 C pz
270 2.060478 10 C dyz 110 -2.016050 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804235D+00
MO Center= -2.8D-01, 6.7D-01, -9.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.016002 8 C s 223 17.473326 9 C s
107 17.375182 5 C s 136 -14.820773 6 C s
165 14.361266 7 C s 252 -14.044162 10 C s
167 -6.656493 7 C py 154 6.257921 6 C dyz
254 -6.134038 10 C py 197 6.000830 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833722D+00
MO Center= -1.3D+00, 2.1D-01, -1.6D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.665768 7 C s 252 -7.404154 10 C s
136 -5.814857 6 C s 43 5.108814 2 N s
223 5.007149 9 C s 39 3.784958 2 N s
72 -2.995012 3 O s 194 -2.932501 8 C s
226 -2.916736 9 C pz 14 -2.745825 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843030D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.680595 15 H px 395 -0.579247 15 H px
402 0.550956 16 H px 394 -0.502700 15 H pz
397 0.443303 15 H pz 405 -0.443133 16 H px
404 -0.418594 16 H pz 150 -0.401727 6 C dxx
339 0.395242 13 O s 310 -0.392320 12 O s
Vector 313 Occ=0.000000D+00 E= 3.865826D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856616 17 H px 415 -0.792725 17 H px
314 -0.695370 12 O s 267 -0.687128 10 C dxy
414 -0.645152 17 H pz 339 0.608763 13 O s
417 0.592270 17 H pz 261 0.578421 10 C dxy
286 0.569862 11 N px 228 -0.558856 9 C px
Vector 314 Occ=0.000000D+00 E= 3.897188D+00
MO Center= -1.0D+00, 2.2D+00, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.694288 12 O s 343 -0.689935 13 O s
402 -0.668840 16 H px 405 0.617949 16 H px
392 0.557168 15 H px 395 -0.529408 15 H px
404 0.510898 16 H pz 180 -0.491168 7 C dxy
407 -0.477825 16 H pz 286 -0.460400 11 N px
Vector 315 Occ=0.000000D+00 E= 3.900987D+00
MO Center= -4.8D-01, 4.9D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.757192 7 C s 252 -6.453775 10 C s
194 -5.787298 8 C s 223 5.679569 9 C s
136 -5.239053 6 C s 107 5.132310 5 C s
254 -2.782717 10 C py 285 2.351218 11 N s
226 -2.201549 9 C pz 210 -2.046817 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922188D+00
MO Center= -2.7D-01, 3.0D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.937563 10 C s 169 3.945680 7 C s
223 -3.814435 9 C s 136 -3.632431 6 C s
269 -3.521044 10 C dyy 409 3.293012 17 H s
109 3.041115 5 C py 248 -2.936115 10 C s
41 -2.885311 2 N py 132 2.816841 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954087D+00
MO Center= -5.7D-01, 6.8D-01, -3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.893805 6 C s 223 -4.534200 9 C s
389 4.265137 15 H s 132 -3.199741 6 C s
43 -3.046865 2 N s 154 2.782363 6 C dyz
151 2.744210 6 C dxy 125 2.398938 5 C dyz
150 -2.221457 6 C dxx 165 -2.135675 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982960D+00
MO Center= -7.3D-01, -1.9D-02, -9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.043765 7 C s 136 -3.975560 6 C s
111 3.769938 5 C s 43 -3.393279 2 N s
165 3.380767 7 C s 399 2.524208 16 H s
182 -2.188482 7 C dyy 161 -2.092807 7 C s
107 2.065455 5 C s 125 1.854307 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019234D+00
MO Center= -4.2D-01, 1.5D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.335794 10 C s 107 8.829507 5 C s
136 -7.701723 6 C s 165 5.980034 7 C s
223 5.262113 9 C s 227 4.167223 9 C s
226 -4.035997 9 C pz 111 -3.476067 5 C s
248 3.290943 10 C s 103 -3.230113 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028263D+00
MO Center= -5.1D-01, 6.9D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.484741 7 C s 136 -9.281713 6 C s
194 -6.611622 8 C s 107 6.035958 5 C s
182 -5.037178 7 C dyy 399 4.940298 16 H s
223 4.912787 9 C s 161 -4.402588 7 C s
389 -4.105784 15 H s 132 3.836912 6 C s
Vector 321 Occ=0.000000D+00 E= 4.068259D+00
MO Center= -9.5D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.898636 5 C s 252 -2.665229 10 C s
111 -2.264552 5 C s 136 -2.085991 6 C s
255 2.063827 10 C pz 126 -1.752885 5 C dzz
253 1.714722 10 C px 90 1.624803 4 H s
114 -1.569180 5 C pz 10 1.545762 1 O s
Vector 322 Occ=0.000000D+00 E= 4.091770D+00
MO Center= -5.0D-02, 4.7D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.688446 10 C s 269 -4.065011 10 C dyy
248 -3.739472 10 C s 409 3.529845 17 H s
111 2.665046 5 C s 161 2.634674 7 C s
132 -2.394401 6 C s 169 -2.345330 7 C s
194 2.255367 8 C s 239 2.188054 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117129D+00
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.574154 7 C s 39 4.531978 2 N s
136 -4.514313 6 C s 194 -4.399773 8 C s
248 3.797213 10 C s 132 3.524887 6 C s
409 -3.453460 17 H s 190 3.416217 8 C s
103 -3.140815 5 C s 161 -3.111763 7 C s
Vector 324 Occ=0.000000D+00 E= 4.167004D+00
MO Center= 7.4D-02, 2.9D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.502111 9 C s 252 -5.045665 10 C s
165 -4.364610 7 C s 227 -4.321825 9 C s
154 -3.780666 6 C dyz 169 3.475715 7 C s
389 -3.490363 15 H s 399 3.330604 16 H s
136 3.251310 6 C s 151 -3.072688 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193804D+00
MO Center= -1.0D-01, 5.6D-01, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -4.272734 7 C s 168 4.031139 7 C pz
107 3.952116 5 C s 139 3.828117 6 C pz
196 -3.353070 8 C py 138 3.200916 6 C py
109 2.989224 5 C py 166 2.576932 7 C px
108 -2.475947 5 C px 39 -2.234420 2 N s
Vector 326 Occ=0.000000D+00 E= 4.194988D+00
MO Center= 6.4D-01, -6.8D-02, 7.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.829862 7 C s 168 -3.312937 7 C pz
139 -3.062041 6 C pz 107 -2.676866 5 C s
196 2.626192 8 C py 138 -2.352324 6 C py
109 -2.244049 5 C py 108 2.056520 5 C px
136 -1.982820 6 C s 166 -1.882385 7 C px
Vector 327 Occ=0.000000D+00 E= 4.232469D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.050684 5 C s 169 -5.800212 7 C s
136 5.151866 6 C s 107 -4.258325 5 C s
125 -3.811286 5 C dyz 122 -3.362929 5 C dxy
109 -3.062139 5 C py 154 -2.706424 6 C dyz
399 -2.490940 16 H s 138 -2.212909 6 C py
Vector 328 Occ=0.000000D+00 E= 4.350630D+00
MO Center= -3.9D-01, -3.6D-01, -7.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.949295 10 C pz 109 5.778174 5 C py
225 -4.995592 9 C py 138 4.925134 6 C py
253 -4.883132 10 C px 226 -4.823744 9 C pz
169 4.482844 7 C s 139 4.309864 6 C pz
168 4.306543 7 C pz 196 -4.087740 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365463D+00
MO Center= -7.0D-02, 6.3D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.464539 9 C dyz 223 -6.725317 9 C s
194 6.394339 8 C s 132 -5.057871 6 C s
209 5.064477 8 C dxy 268 -4.954958 10 C dxz
252 4.725019 10 C s 136 4.587694 6 C s
122 -4.551902 5 C dxy 181 4.560650 7 C dxz
Vector 330 Occ=0.000000D+00 E= 4.468293D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.857312 10 C s 409 -4.088907 17 H s
389 3.668905 15 H s 165 -3.087170 7 C s
269 2.846290 10 C dyy 107 -2.800531 5 C s
194 2.701147 8 C s 111 -2.524585 5 C s
227 2.487691 9 C s 241 2.456197 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592479D+00
MO Center= 1.2D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.471976 16 H s 389 4.272972 15 H s
182 3.606106 7 C dyy 107 -2.988588 5 C s
151 2.937493 6 C dxy 152 -2.929315 6 C dxz
165 2.762243 7 C s 111 -2.539379 5 C s
252 -2.522202 10 C s 154 2.460728 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692994D+00
MO Center= 4.9D-01, -7.9D-02, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.465326 5 C s 409 -3.340851 17 H s
269 3.042324 10 C dyy 227 -2.771807 9 C s
239 -2.073120 9 C dxz 285 2.040157 11 N s
103 -1.977742 5 C s 241 1.771429 9 C dyz
126 -1.631889 5 C dzz 252 1.584423 10 C s
Vector 333 Occ=0.000000D+00 E= 4.704995D+00
MO Center= 9.2D-01, -3.5D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.395216 5 C s 227 -2.050064 9 C s
409 -1.862763 17 H s 269 1.771086 10 C dyy
169 -1.732543 7 C s 103 -1.346773 5 C s
296 -1.338491 11 N dxy 252 1.289858 10 C s
238 1.238878 9 C dxy 223 -1.227681 9 C s
Vector 334 Occ=0.000000D+00 E= 4.720304D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.909116 2 N dxx 51 0.907795 2 N dyz
57 -0.797170 2 N dyz 53 -0.758600 2 N dxx
52 -0.593829 2 N dzz 122 -0.562872 5 C dxy
58 0.467240 2 N dzz 125 0.468963 5 C dyz
69 -0.455601 3 O px 48 -0.378119 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.727208D+00
MO Center= 1.1D+00, -6.7D-01, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.252628 11 N s 223 4.480087 9 C s
252 -3.584347 10 C s 194 -3.145620 8 C s
241 2.940457 9 C dyz 111 -2.903332 5 C s
224 -2.612771 9 C px 107 2.599315 5 C s
39 -2.538620 2 N s 225 2.250433 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749799D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.971311 2 N s 103 3.391854 5 C s
248 -3.131798 10 C s 123 3.089692 5 C dxz
39 -2.968415 2 N s 126 2.878917 5 C dzz
409 2.892917 17 H s 132 -2.856198 6 C s
269 -2.826104 10 C dyy 194 2.722349 8 C s
Vector 337 Occ=0.000000D+00 E= 4.753656D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.167951 2 N dxy 48 1.150664 2 N dxy
55 -0.882294 2 N dxz 126 0.845563 5 C dzz
49 0.787621 2 N dxz 56 -0.637183 2 N dyy
52 -0.613305 2 N dzz 50 0.531301 2 N dyy
43 0.499822 2 N s 58 0.487866 2 N dzz
Vector 338 Occ=0.000000D+00 E= 4.810611D+00
MO Center= -2.0D+00, -7.8D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.020897 3 O px 61 -0.824882 3 O px
67 -0.766614 3 O pz 63 0.619594 3 O pz
69 -0.618218 3 O px 71 0.474092 3 O pz
66 0.430471 3 O py 52 0.413131 2 N dzz
58 -0.384570 2 N dzz 122 0.375504 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819187D+00
MO Center= 2.3D-01, 9.6D-01, 8.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.870686 9 C s 223 3.717940 9 C s
111 3.069211 5 C s 252 -3.079601 10 C s
200 -2.669572 8 C py 165 2.385708 7 C s
241 -2.070198 9 C dyz 239 2.042110 9 C dxz
238 -1.804344 9 C dxy 172 1.748277 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848230D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.316893 12 O s 343 -1.272213 13 O s
295 1.021326 11 N dxx 299 0.980942 11 N dyz
286 -0.968865 11 N px 288 0.739895 11 N pz
340 0.735206 13 O px 289 -0.653594 11 N dxx
293 -0.645351 11 N dyz 228 0.626395 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852517D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.342802 10 C s 226 2.266429 9 C pz
169 -1.834721 7 C s 223 -1.843248 9 C s
194 -1.691974 8 C s 107 -1.670562 5 C s
225 1.644949 9 C py 227 1.571343 9 C s
110 -1.438912 5 C pz 254 1.410837 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857697D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082602 1 O px 3 -0.875967 1 O px
9 -0.818296 1 O pz 11 -0.772751 1 O px
5 0.662116 1 O pz 13 0.582388 1 O pz
44 -0.562116 2 N px 15 0.470998 1 O px
8 0.456106 1 O py 46 0.399010 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883037D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.302050 9 C s 308 0.818623 12 O py
337 -0.803029 13 O py 304 -0.665428 12 O py
338 -0.660762 13 O pz 200 0.656519 8 C py
333 0.657696 13 O py 169 -0.645439 7 C s
230 0.645486 9 C pz 309 0.631707 12 O pz
Vector 344 Occ=0.000000D+00 E= 4.934783D+00
MO Center= -4.4D-01, -8.2D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.683044 5 C s 227 -4.881260 9 C s
142 2.488962 6 C py 269 -1.904286 10 C dyy
172 1.878421 7 C pz 200 -1.708180 8 C py
409 1.572765 17 H s 170 1.548310 7 C px
241 -1.363804 9 C dyz 229 -1.339200 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951573D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.276255 8 C s 252 -1.805680 10 C s
259 -1.765705 10 C pz 230 1.730065 9 C pz
225 -1.626818 9 C py 226 -1.476978 9 C pz
258 -1.309476 10 C py 409 -1.270813 17 H s
45 1.167199 2 N py 269 1.071448 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958565D+00
MO Center= 9.5D-01, 1.5D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.260525 9 C px 343 1.204708 13 O s
199 1.191664 8 C px 365 -1.188461 14 O px
314 -1.001965 12 O s 286 0.955118 11 N px
361 0.939879 14 O px 367 0.884797 14 O pz
369 0.853671 14 O px 201 -0.738495 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975554D+00
MO Center= -2.7D-01, -8.4D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.811336 6 C s 111 2.764981 5 C s
45 -2.002857 2 N py 169 -1.942956 7 C s
194 1.936380 8 C s 14 -1.885729 1 O s
68 -1.706504 3 O s 165 -1.642896 7 C s
72 1.556173 3 O s 252 -1.527524 10 C s
Vector 348 Occ=0.000000D+00 E= 5.007444D+00
MO Center= 2.7D-02, 2.6D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.323075 7 C s 270 -2.691965 10 C dyz
125 2.549409 5 C dyz 227 -2.462353 9 C s
200 -2.098827 8 C py 151 2.006390 6 C dxy
105 1.977265 5 C py 222 -1.978540 9 C pz
251 -1.770050 10 C pz 154 1.727805 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050748D+00
MO Center= 1.0D+00, -3.6D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.748577 11 N s 281 -6.071938 11 N s
111 -3.798913 5 C s 169 2.958508 7 C s
252 2.730988 10 C s 343 -2.730674 13 O s
314 -2.702794 12 O s 224 2.453878 9 C px
225 -2.332838 9 C py 230 -2.237942 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063943D+00
MO Center= -2.5D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.376029 11 N s 281 -3.485177 11 N s
252 3.380422 10 C s 223 -3.030521 9 C s
111 -2.751838 5 C s 152 2.524523 6 C dxz
165 -2.180565 7 C s 226 2.178600 9 C pz
224 2.159022 9 C px 107 -2.132940 5 C s
Vector 351 Occ=0.000000D+00 E= 5.107821D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.521945 11 N dxx 299 1.528133 11 N dyz
339 1.315390 13 O s 310 -1.299314 12 O s
282 1.059921 11 N px 336 1.019719 13 O px
300 -0.917887 11 N dzz 309 -0.779127 12 O pz
284 -0.765977 11 N pz 293 -0.725320 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.194171D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.160396 2 N s 111 -4.417164 5 C s
169 3.155534 7 C s 110 2.583596 5 C pz
285 2.584831 11 N s 125 -2.473794 5 C dyz
72 2.407990 3 O s 55 2.056593 2 N dxz
154 -2.040369 6 C dyz 43 -1.978005 2 N s
Vector 353 Occ=0.000000D+00 E= 5.252523D+00
MO Center= -1.4D+00, -6.0D-01, -2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.220220 2 N s 111 -2.549336 5 C s
122 2.274577 5 C dxy 54 -1.885536 2 N dxy
58 -1.723355 2 N dzz 169 1.673487 7 C s
10 -1.662602 1 O s 42 -1.575675 2 N pz
68 -1.550538 3 O s 107 -1.529062 5 C s
Vector 354 Occ=0.000000D+00 E= 5.325026D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.181287 9 C s 169 -5.032431 7 C s
200 4.128702 8 C py 196 -3.750482 8 C py
225 -3.700246 9 C py 168 2.749876 7 C pz
212 2.547711 8 C dyz 138 2.476574 6 C py
166 2.467524 7 C px 199 -2.316627 8 C px
Vector 355 Occ=0.000000D+00 E= 5.377424D+00
MO Center= -8.9D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.060349 2 N s 125 3.429041 5 C dyz
109 2.816634 5 C py 154 2.646866 6 C dyz
110 2.548249 5 C pz 136 -2.487684 6 C s
72 -2.431060 3 O s 252 -2.385942 10 C s
122 2.343028 5 C dxy 225 -2.346701 9 C py
Vector 356 Occ=0.000000D+00 E= 5.452383D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.659674 11 N s 39 3.590822 2 N s
241 2.833568 9 C dyz 297 -2.765613 11 N dxz
219 2.473189 9 C s 296 2.002144 11 N dxy
285 1.933665 11 N s 110 1.789811 5 C pz
230 1.797433 9 C pz 240 1.794943 9 C dyy
Vector 357 Occ=0.000000D+00 E= 5.690023D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.000980 2 N dyz 124 2.604474 5 C dyy
136 2.508449 6 C s 169 2.494844 7 C s
132 -2.474906 6 C s 123 -2.315837 5 C dxz
125 1.766485 5 C dyz 55 -1.745022 2 N dxz
269 1.675983 10 C dyy 41 1.542993 2 N py
Vector 358 Occ=0.000000D+00 E= 5.906725D+00
MO Center= -2.0D+00, -8.9D-04, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.288020 5 C dxy 39 2.264020 2 N s
110 2.034003 5 C pz 109 1.922405 5 C py
136 -1.889594 6 C s 42 1.834928 2 N pz
54 1.830262 2 N dxy 125 -1.837568 5 C dyz
67 1.536651 3 O pz 57 1.468179 2 N dyz
Vector 359 Occ=0.000000D+00 E= 6.064404D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.606163 11 N s 223 2.461144 9 C s
252 -2.469610 10 C s 277 2.058986 11 N s
107 1.893838 5 C s 194 -1.611866 8 C s
295 1.556483 11 N dxx 307 1.474084 12 O px
165 1.440442 7 C s 300 1.235695 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.219704D+00
MO Center= 4.5D-01, 1.1D+00, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.196013 5 C s 165 2.856286 7 C s
223 2.661979 9 C s 212 -2.548631 8 C dyz
252 -2.551686 10 C s 169 -2.415022 7 C s
210 -2.320999 8 C dxz 399 -2.278920 16 H s
182 2.259897 7 C dyy 213 -2.079520 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244375D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.926820 11 N px 307 1.415686 12 O px
280 -1.387266 11 N pz 343 1.279025 13 O s
314 -1.252535 12 O s 324 -1.195100 12 O dxx
282 1.119911 11 N px 338 -1.073755 13 O pz
357 -1.076440 13 O dyz 279 0.895235 11 N py
Vector 362 Occ=0.000000D+00 E= 6.263757D+00
MO Center= -9.2D-01, -7.5D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.720791 6 C s 223 -2.195630 9 C s
165 -2.060421 7 C s 122 -2.002016 5 C dxy
37 1.947183 2 N py 8 1.900446 1 O py
252 1.889269 10 C s 154 -1.778465 6 C dyz
111 1.695217 5 C s 56 -1.603385 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551315D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893298 1 O dxx 23 -0.756710 1 O dzz
22 0.668766 1 O dyz 24 -0.440803 1 O dxx
80 0.372638 3 O dyz 29 0.368786 1 O dzz
77 -0.364325 3 O dxy 28 -0.333519 1 O dyz
20 0.329081 1 O dxz 76 0.234966 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576034D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.037940 13 O dxy 349 0.852193 13 O dxz
321 0.664125 12 O dyy 323 -0.666474 12 O dzz
354 -0.495274 13 O dxy 355 -0.412509 13 O dxz
111 0.352285 5 C s 322 -0.344809 12 O dyz
327 -0.320993 12 O dyy 329 0.319726 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639962D+00
MO Center= 1.8D+00, -9.5D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.165506 12 O dyz 282 0.883204 11 N px
310 -0.708957 12 O s 339 0.711469 13 O s
284 -0.629565 11 N pz 348 -0.595882 13 O dxy
328 -0.592853 12 O dyz 351 -0.558844 13 O dyz
347 0.548616 13 O dxx 354 0.455230 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.644579D+00
MO Center= -2.1D+00, -8.3D-03, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.041800 3 O dxy 81 -0.748543 3 O dzz
78 0.703529 3 O dxz 83 -0.612446 3 O dxy
19 0.468893 1 O dxy 87 0.437639 3 O dzz
84 -0.412667 3 O dxz 76 0.374245 3 O dxx
79 0.374254 3 O dyy 20 0.290448 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653650D+00
MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.957349 9 C s 227 1.650690 9 C s
194 -1.614963 8 C s 20 1.577502 1 O dxz
165 1.363716 7 C s 169 -1.337999 7 C s
252 -1.324559 10 C s 225 1.123050 9 C py
43 -1.094728 2 N s 196 0.951026 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675244D+00
MO Center= -1.6D+00, 2.3D-01, -2.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.833334 3 O dyz 76 0.799259 3 O dxx
86 -0.518690 3 O dyz 82 -0.501425 3 O dxx
81 -0.484743 3 O dzz 380 0.411319 14 O dyz
77 -0.404450 3 O dxy 377 -0.367119 14 O dxy
343 0.335050 13 O s 19 -0.331562 1 O dxy
Vector 369 Occ=0.000000D+00 E= 6.686272D+00
MO Center= 4.9D-01, 1.3D+00, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.930793 14 O dyz 377 -0.844302 14 O dxy
376 0.646133 14 O dxx 343 0.549510 13 O s
386 -0.498388 14 O dyz 379 -0.466945 14 O dyy
383 0.451693 14 O dxy 286 0.437197 11 N px
310 -0.391555 12 O s 80 -0.387372 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695293D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.745231 10 C s 226 2.937364 9 C pz
225 2.210237 9 C py 194 -1.887029 8 C s
255 1.884224 10 C pz 285 -1.863481 11 N s
196 1.832739 8 C py 169 -1.492827 7 C s
136 -1.343145 6 C s 227 1.337367 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705770D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.184827 11 N s 223 -2.653934 9 C s
225 1.981073 9 C py 281 1.656101 11 N s
224 -1.259255 9 C px 322 1.163719 12 O dyz
368 -1.092333 14 O s 252 1.082960 10 C s
229 1.074646 9 C py 39 -1.063204 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775923D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.084104 12 O dxy 320 0.873193 12 O dxz
325 -0.782511 12 O dxy 352 -0.687941 13 O dzz
350 0.647343 13 O dyy 326 -0.624344 12 O dxz
296 -0.506532 11 N dxy 358 0.494924 13 O dzz
356 -0.461332 13 O dyy 351 -0.348544 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788704D+00
MO Center= 1.0D+00, 1.2D+00, 2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.786657 10 C s 226 2.120576 9 C pz
223 -1.887280 9 C s 209 -1.684868 8 C dxy
241 -1.562762 9 C dyz 255 1.518069 10 C pz
169 -1.466844 7 C s 225 1.407046 9 C py
212 -1.262041 8 C dyz 165 -1.253057 7 C s
Vector 374 Occ=0.000000D+00 E= 6.790444D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.174253 1 O dxy 25 -0.839981 1 O dxy
22 -0.827189 1 O dyz 28 0.593552 1 O dyz
20 0.588683 1 O dxz 21 0.546595 1 O dyy
77 -0.530330 3 O dxy 26 -0.420944 1 O dxz
252 -0.382477 10 C s 27 -0.379735 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.842587D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.913535 12 O dxy 320 0.861132 12 O dxz
107 -0.826355 5 C s 325 -0.632403 12 O dxy
326 -0.599923 12 O dxz 352 0.577466 13 O dzz
348 -0.561292 13 O dxy 350 -0.555730 13 O dyy
268 -0.490914 10 C dxz 43 0.484832 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873078D+00
MO Center= -1.5D+00, -7.5D-01, -2.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.118784 2 N s 252 -1.603493 10 C s
223 1.389712 9 C s 136 -1.321530 6 C s
43 1.244706 2 N s 111 -1.131376 5 C s
109 1.104233 5 C py 255 -1.063991 10 C pz
110 0.962787 5 C pz 19 0.917807 1 O dxy
Vector 377 Occ=0.000000D+00 E= 6.873629D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.921267 12 O dxz 349 0.906127 13 O dxz
319 0.894208 12 O dxy 282 -0.683744 11 N px
348 -0.638585 13 O dxy 325 -0.595092 12 O dxy
326 0.578599 12 O dxz 355 -0.565453 13 O dxz
310 0.552418 12 O s 339 -0.516412 13 O s
Vector 378 Occ=0.000000D+00 E= 6.915324D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916276 14 O dzz 377 0.905015 14 O dxy
378 0.741052 14 O dxz 387 0.676932 14 O dzz
383 -0.663643 14 O dxy 376 0.654143 14 O dxx
384 -0.543378 14 O dxz 382 -0.481948 14 O dxx
209 -0.462880 8 C dxy 213 0.448741 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025928D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.458204 2 N s 68 -2.130027 3 O s
110 2.102534 5 C pz 252 -1.683124 10 C s
78 1.398013 3 O dxz 42 1.350562 2 N pz
41 1.241572 2 N py 126 -1.218888 5 C dzz
136 -1.205655 6 C s 84 -1.186737 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052497D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.525699 5 C s 169 -1.766820 7 C s
223 -1.679583 9 C s 227 -1.462017 9 C s
252 1.041168 10 C s 219 0.990078 9 C s
142 0.908049 6 C py 39 -0.903105 2 N s
285 -0.889928 11 N s 107 0.855790 5 C s
Vector 381 Occ=0.000000D+00 E= 7.128050D+00
MO Center= -1.7D+00, -2.7D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.844453 3 O s 109 2.851264 5 C py
136 -2.850540 6 C s 72 -2.302076 3 O s
252 2.145879 10 C s 41 -2.059091 2 N py
43 2.018833 2 N s 70 -2.009497 3 O py
40 1.971216 2 N px 89 -1.940428 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174740D+00
MO Center= 7.5D-01, 1.5D+00, 1.9D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.435258 9 C s 212 2.016354 8 C dyz
169 1.920965 7 C s 68 -1.783892 3 O s
211 1.191488 8 C dyy 165 -1.141821 7 C s
210 -1.140332 8 C dxz 378 1.087821 14 O dxz
384 -1.075872 14 O dxz 241 1.064986 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214296D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.668871 12 O s 339 -3.659560 13 O s
282 -2.354213 11 N px 284 1.701784 11 N pz
311 -1.579203 12 O px 342 1.245350 13 O pz
351 -1.185126 13 O dyz 283 -1.090468 11 N py
357 0.956799 13 O dyz 341 -0.938791 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255303D+00
MO Center= 6.7D-01, 1.3D+00, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.975775 14 O s 165 -5.687377 7 C s
223 -5.514625 9 C s 252 5.100146 10 C s
197 -4.400502 8 C pz 194 4.371600 8 C s
136 3.413496 6 C s 213 -2.866733 8 C dzz
371 -2.782502 14 O pz 190 -2.702053 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258410D+00
MO Center= -8.7D-01, -9.7D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.460249 1 O s 41 3.399660 2 N py
368 2.983751 14 O s 165 -2.737286 7 C s
136 2.554361 6 C s 12 2.361796 1 O py
111 2.258768 5 C s 109 -2.106898 5 C py
197 -1.753023 8 C pz 108 1.617641 5 C px
Vector 386 Occ=0.000000D+00 E= 7.274414D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.933103 5 C s 41 1.858920 2 N py
72 -1.856069 3 O s 89 -1.712178 4 H s
71 -1.703220 3 O pz 86 1.688598 3 O dyz
80 -1.613655 3 O dyz 109 -1.263829 5 C py
69 -1.205486 3 O px 83 1.165872 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295345D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.289359 11 N s 227 -3.325023 9 C s
339 3.306803 13 O s 310 3.280587 12 O s
230 -3.174305 9 C pz 228 -2.945646 9 C px
169 2.686674 7 C s 277 -1.911137 11 N s
282 -1.757103 11 N px 200 -1.745480 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517649D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.321928 5 C s 132 4.678705 6 C s
107 4.023796 5 C s 169 -3.987878 7 C s
161 3.418343 7 C s 165 3.006738 7 C s
43 -2.988926 2 N s 248 2.671474 10 C s
103 2.641024 5 C s 136 2.403908 6 C s
Vector 389 Occ=0.000000D+00 E= 8.550749D+00
MO Center= -3.9D-03, 1.7D-01, 8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.476858 10 C s 223 4.344733 9 C s
111 3.653127 5 C s 219 3.176088 9 C s
285 -3.002379 11 N s 161 -2.916917 7 C s
252 2.541650 10 C s 169 -2.283265 7 C s
132 -2.064331 6 C s 136 -2.019488 6 C s
Vector 390 Occ=0.000000D+00 E= 8.665259D+00
MO Center= -1.1D-01, 6.1D-01, 1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.760293 5 C s 111 -4.017994 5 C s
190 -3.675178 8 C s 103 3.622851 5 C s
285 3.431474 11 N s 169 3.374292 7 C s
194 -3.043245 8 C s 223 -2.982407 9 C s
219 -2.868220 9 C s 161 -2.524168 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743303D+00
MO Center= -4.9D-02, 8.7D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.811202 8 C s 107 5.444432 5 C s
190 4.371803 8 C s 103 2.903390 5 C s
213 -2.439902 8 C dzz 202 -2.382412 8 C dxx
207 -2.391815 8 C dzz 205 -2.358460 8 C dyy
165 -2.271171 7 C s 211 -2.233949 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808511D+00
MO Center= -2.3D-01, 6.8D-01, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.529133 7 C s 136 5.425057 6 C s
223 5.177334 9 C s 169 5.019988 7 C s
227 -4.878764 9 C s 252 -4.837480 10 C s
219 2.810830 9 C s 132 2.757261 6 C s
161 -2.718535 7 C s 248 -2.699605 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895327D+00
MO Center= -1.9D-01, 5.9D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.478486 10 C s 223 6.876577 9 C s
165 6.596493 7 C s 136 -6.414604 6 C s
194 -6.260204 8 C s 107 6.025546 5 C s
248 -2.501105 10 C s 132 -2.327191 6 C s
161 2.306779 7 C s 219 2.167021 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256562D+01
MO Center= 4.4D-01, -7.6D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.356044 11 N s 281 -5.310599 11 N s
39 4.939420 2 N s 35 4.220379 2 N s
111 3.751520 5 C s 289 2.509402 11 N dxx
292 2.513557 11 N dyy 294 2.512665 11 N dzz
169 -2.143615 7 C s 298 2.047687 11 N dyy
Vector 395 Occ=0.000000D+00 E= 1.258440D+01
MO Center= -1.9D-01, -6.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.447715 2 N s 111 5.595906 5 C s
35 5.164548 2 N s 277 4.357948 11 N s
281 4.254944 11 N s 169 -2.990117 7 C s
47 -2.516712 2 N dxx 52 -2.514474 2 N dzz
50 -2.500895 2 N dyy 53 -2.163719 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760948D+01
MO Center= 5.2D-01, -8.4D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.018949 2 N s 169 4.865615 7 C s
335 -4.285972 13 O s 306 -4.236520 12 O s
339 -3.984492 13 O s 64 3.964028 3 O s
310 -3.939008 12 O s 72 -3.650603 3 O s
68 3.618410 3 O s 111 -3.336228 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764568D+01
MO Center= -3.7D-01, -3.8D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.251010 5 C s 227 -7.753418 9 C s
43 -6.667457 2 N s 72 4.877977 3 O s
64 -4.799625 3 O s 68 -4.599313 3 O s
142 3.526238 6 C py 285 -3.408265 11 N s
169 -3.337668 7 C s 10 -3.097050 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769866D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.106218 14 O s 364 7.024593 14 O s
111 6.408403 5 C s 227 -4.458588 9 C s
223 -4.311120 9 C s 165 -3.554247 7 C s
194 3.443706 8 C s 381 -3.158142 14 O dzz
43 -3.133426 2 N s 376 -3.147253 14 O dxx
Vector 399 Occ=0.000000D+00 E= 1.775861D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.247038 1 O s 10 -7.090873 1 O s
6 -6.262313 1 O s 72 -5.048053 3 O s
45 4.815213 2 N py 68 4.242267 3 O s
64 3.902833 3 O s 43 -3.633580 2 N s
169 3.090888 7 C s 18 2.818024 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777392D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.898359 12 O s 343 -5.905412 13 O s
310 -5.649187 12 O s 339 5.601567 13 O s
306 -5.308766 12 O s 335 5.242877 13 O s
286 -3.133686 11 N px 318 2.370784 12 O dxx
321 2.362339 12 O dyy 323 2.362546 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469211D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.248302 5 C s 169 -6.984661 7 C s
165 4.555273 7 C s 223 4.400780 9 C s
161 3.662660 7 C s 285 -3.656215 11 N s
107 3.488033 5 C s 132 3.283628 6 C s
43 -2.793564 2 N s 157 -2.719445 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554868D+01
MO Center= 7.7D-02, 8.0D-01, 5.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.249243 8 C s 165 -6.518379 7 C s
169 3.988468 7 C s 190 3.632153 8 C s
252 -3.633890 10 C s 136 3.385304 6 C s
186 -3.223255 8 C s 248 -2.956912 10 C s
213 -2.469886 8 C dzz 211 -2.415322 8 C dyy
Vector 403 Occ=0.000000D+00 E= 3.564401D+01
MO Center= -3.3D-01, 6.1D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.159937 5 C s 223 4.086282 9 C s
285 -4.054569 11 N s 169 -3.909400 7 C s
136 -3.727711 6 C s 248 3.651985 10 C s
132 -3.515456 6 C s 111 3.479782 5 C s
219 2.597195 9 C s 128 2.534758 6 C s
Vector 404 Occ=0.000000D+00 E= 3.567560D+01
MO Center= -2.9D-01, 1.2D+00, 2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.004364 9 C s 227 -5.129007 9 C s
136 4.964747 6 C s 194 -4.970950 8 C s
165 -3.478416 7 C s 132 3.399626 6 C s
161 -3.277845 7 C s 128 -2.677966 6 C s
200 -2.441960 8 C py 252 -2.436988 10 C s
Vector 405 Occ=0.000000D+00 E= 3.596229D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.319145 5 C s 103 4.993043 5 C s
99 -4.258023 5 C s 124 -3.292146 5 C dyy
126 -3.283552 5 C dzz 43 -3.139112 2 N s
252 -3.146818 10 C s 121 -3.051720 5 C dxx
169 2.809126 7 C s 115 -2.664493 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632521D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.697560 9 C s 252 -5.827190 10 C s
194 -4.299304 8 C s 219 3.992717 9 C s
248 -3.930116 10 C s 215 -3.049039 9 C s
132 -2.964938 6 C s 169 2.827091 7 C s
244 2.716239 10 C s 161 2.467538 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058177D+01
MO Center= 3.9D-01, -7.6D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.852537 11 N s 39 5.703419 2 N s
111 5.227466 5 C s 277 -4.325731 11 N s
273 3.452949 11 N s 35 3.393758 2 N s
31 -2.887941 2 N s 169 -2.684376 7 C s
298 2.091014 11 N dyy 272 -2.031078 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085180D+01
MO Center= -1.4D-01, -6.8D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.543170 2 N s 111 6.203119 5 C s
281 5.109387 11 N s 35 4.051380 2 N s
169 -3.743819 7 C s 277 3.668824 11 N s
31 -3.472837 2 N s 273 -2.901244 11 N s
53 -2.310115 2 N dxx 56 -2.252300 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706866D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.846572 9 C s 339 4.950810 13 O s
310 4.801336 12 O s 285 3.722819 11 N s
335 3.595237 13 O s 343 -3.572842 13 O s
306 3.505151 12 O s 314 -3.460450 12 O s
200 3.405663 8 C py 169 -3.216549 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720995D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.527772 14 O s 223 -5.379383 9 C s
364 4.922049 14 O s 360 -4.271240 14 O s
165 -3.905548 7 C s 194 3.464303 8 C s
252 3.293863 10 C s 285 3.228240 11 N s
197 -3.185325 8 C pz 136 3.112628 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753161D+01
MO Center= -1.3D+00, -1.2D+00, -2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.029751 5 C s 43 -10.593064 2 N s
227 -8.201441 9 C s 14 7.407013 1 O s
10 -6.746855 1 O s 142 4.340163 6 C py
6 -4.289434 1 O s 169 -3.979532 7 C s
2 3.660819 1 O s 72 3.562503 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754104D+01
MO Center= 1.9D+00, -1.1D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.649425 12 O s 343 -6.335804 13 O s
310 -5.907422 12 O s 339 5.498048 13 O s
306 -3.741239 12 O s 286 -3.539525 11 N px
335 3.446409 13 O s 302 3.187846 12 O s
331 -2.938824 13 O s 111 2.472334 5 C s
Vector 413 Occ=0.000000D+00 E= 6.769076D+01
MO Center= -1.9D+00, -2.6D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.404543 3 O s 111 7.476788 5 C s
68 -6.791862 3 O s 14 -6.598473 1 O s
169 -5.982344 7 C s 45 -5.333187 2 N py
10 4.773745 1 O s 64 -4.392508 3 O s
60 3.748146 3 O s 44 3.018847 2 N px
center of mass
--------------
x = 0.06453208 y = -0.02502706 z = 0.07152197
moments of inertia (a.u.)
------------------
3168.066137143477 211.352763998858 -1472.884026291882
211.352763998858 3525.373678260417 -179.819678565516
-1472.884026291882 -179.819678565516 2315.524682019677
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.898837 -1.677233 -1.677233 1.455629
1 0 1 0 0.291660 -0.068657 -0.068657 0.428974
1 0 0 1 -2.362898 -2.253381 -2.253381 2.143864
2 2 0 0 -55.772656 -371.458118 -371.458118 687.143580
2 1 1 0 -1.395764 57.102746 57.102746 -115.601256
2 1 0 1 0.390816 -377.829173 -377.829173 756.049162
2 0 2 0 -55.477006 -286.911384 -286.911384 518.345762
2 0 1 1 -1.088086 -46.868873 -46.868873 92.649659
2 0 0 2 -56.642519 -589.337000 -589.337000 1122.031481
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.262956 -3.180494 -4.783310 0.000138 -0.000221 -0.000072
2 N -2.591064 -1.008698 -4.004264 -0.000210 0.000496 0.000167
3 O -4.292545 0.532084 -5.391494 0.000124 -0.000226 0.000084
4 H -4.805268 -0.645375 -6.727070 0.000011 0.000127 0.000123
5 C -1.533291 0.123426 -1.974473 -0.000178 -0.000156 -0.000407
6 C -2.107101 2.690256 -1.313989 0.000213 0.000158 0.000300
7 C -1.004167 3.753277 0.747236 -0.000189 -0.000065 -0.000292
8 C 0.780899 2.384870 2.368223 0.000269 0.000089 0.000593
9 C 1.274423 -0.249456 1.553492 -0.000243 -0.000310 -0.000538
10 C 0.191959 -1.343204 -0.491595 0.000297 0.000194 0.000492
11 N 3.061918 -1.704327 3.115062 0.000512 0.000090 -0.000073
12 O 5.314883 -1.492874 2.579531 -0.000345 -0.000021 -0.000027
13 O 2.151098 -2.964803 4.844726 -0.000154 -0.000035 0.000151
14 O 1.788248 3.324565 4.249110 -0.000166 -0.000082 -0.000293
15 H -3.424368 3.752418 -2.481030 -0.000098 0.000009 -0.000145
16 H -1.406124 5.697610 1.292560 0.000007 0.000013 0.000010
17 H 0.589261 -3.287336 -1.038051 0.000012 -0.000061 -0.000072
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.05 | 84.66 |
----------------------------------------
| WALL | 0.05 | 84.78 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -715.94521299 -9.1D-06 0.00040 0.00011 0.00323 0.01291 3693.1
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 1.23325 0.00025
2 Stretch 2 3 1.41929 -0.00025
3 Stretch 2 5 1.35128 -0.00034
4 Stretch 3 4 0.98049 -0.00017
5 Stretch 5 6 1.43505 0.00003
6 Stretch 5 10 1.43234 0.00016
7 Stretch 6 7 1.35898 -0.00024
8 Stretch 6 15 1.08776 0.00015
9 Stretch 7 8 1.46713 0.00015
10 Stretch 7 16 1.08956 0.00001
11 Stretch 8 9 1.48236 0.00013
12 Stretch 8 14 1.23373 -0.00034
13 Stretch 9 10 1.35436 -0.00040
14 Stretch 9 11 1.47319 0.00002
15 Stretch 10 17 1.08914 0.00008
16 Stretch 11 12 1.23053 -0.00033
17 Stretch 11 13 1.23085 0.00019
18 Bend 1 2 3 116.85730 0.00008
19 Bend 1 2 5 128.35677 -0.00002
20 Bend 2 3 4 100.56239 0.00003
21 Bend 2 5 6 121.70818 -0.00006
22 Bend 2 5 10 117.34064 0.00005
23 Bend 3 2 5 114.78593 -0.00006
24 Bend 5 6 7 119.76259 -0.00001
25 Bend 5 6 15 119.10491 -0.00005
26 Bend 5 10 9 118.41037 0.00002
27 Bend 5 10 17 119.30134 -0.00003
28 Bend 6 5 10 120.95112 0.00001
29 Bend 6 7 8 122.78503 -0.00001
30 Bend 6 7 16 121.30679 0.00001
31 Bend 7 6 15 121.13249 0.00005
32 Bend 7 8 9 114.05054 -0.00005
33 Bend 7 8 14 123.43189 -0.00002
34 Bend 8 7 16 115.90818 0.00000
35 Bend 8 9 10 124.04002 0.00004
36 Bend 8 9 11 116.19536 -0.00007
37 Bend 9 8 14 122.51744 0.00006
38 Bend 9 10 17 122.28829 0.00001
39 Bend 9 11 12 116.44774 -0.00003
40 Bend 9 11 13 116.67266 -0.00004
41 Bend 10 9 11 119.76461 0.00003
42 Bend 12 11 13 126.86487 0.00007
43 Torsion 1 2 3 4 -0.01843 0.00001
44 Torsion 1 2 5 6 179.79457 -0.00003
45 Torsion 1 2 5 10 -0.30108 -0.00004
46 Torsion 2 5 6 7 179.85602 -0.00002
47 Torsion 2 5 6 15 -0.15078 -0.00001
48 Torsion 2 5 10 9 -179.94676 0.00002
49 Torsion 2 5 10 17 0.03194 0.00001
50 Torsion 3 2 5 6 -0.21548 -0.00003
51 Torsion 3 2 5 10 179.68888 -0.00003
52 Torsion 4 3 2 5 179.99040 0.00001
53 Torsion 5 6 7 8 -0.00826 -0.00000
54 Torsion 5 6 7 16 -179.97371 -0.00000
55 Torsion 5 10 9 8 0.18395 -0.00000
56 Torsion 5 10 9 11 -179.85663 -0.00001
57 Torsion 6 5 10 9 -0.04164 0.00001
58 Torsion 6 5 10 17 179.93706 0.00001
59 Torsion 6 7 8 9 0.13115 0.00001
60 Torsion 6 7 8 14 -179.73820 0.00000
61 Torsion 7 6 5 10 -0.04491 -0.00001
62 Torsion 7 8 9 10 -0.22502 -0.00001
63 Torsion 7 8 9 11 179.81424 0.00000
64 Torsion 8 7 6 15 179.99868 -0.00000
65 Torsion 8 9 10 17 -179.79407 0.00000
66 Torsion 8 9 11 12 -86.82865 -0.00003
67 Torsion 8 9 11 13 91.87211 -0.00004
68 Torsion 9 8 7 16 -179.90167 0.00001
69 Torsion 10 5 6 15 179.94829 -0.00001
70 Torsion 10 9 8 14 179.64567 0.00000
71 Torsion 10 9 11 12 93.20883 -0.00003
72 Torsion 10 9 11 13 -88.09041 -0.00003
73 Torsion 11 9 8 14 -0.31507 0.00001
74 Torsion 11 9 10 17 0.16535 -0.00001
75 Torsion 14 8 7 16 0.22898 -0.00000
76 Torsion 15 6 7 16 0.03323 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36513E-07
Largest S eigenvalue : 8.31733E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.37D-07 2.07D-06 2.53D-06 8.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 3698.2
Time prior to 1st pass: 3698.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9452119890 -1.49D+03 4.64D-05 2.86D-05 3734.1
d= 0,ls=0.0,diis 2 -715.9451868617 2.51D-05 2.26D-05 2.85D-04 3768.7
d= 0,ls=0.0,diis 3 -715.9452133897 -2.65D-05 9.07D-06 1.65D-05 3802.4
d= 0,ls=0.0,diis 4 -715.9452132584 1.31D-07 6.13D-06 1.54D-05 3836.0
Total DFT energy = -715.945213258382
One electron energy = -2505.981852856778
Coulomb energy = 1109.534207372149
Exchange-Corr. energy = -89.830069393916
Nuclear repulsion energy = 770.332501620162
Numeric. integr. density = 93.999982980452
Total iterative time = 137.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887279D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461766 3 O s
111 -0.080705 5 C s 72 -0.060586 3 O s
169 0.050378 7 C s 68 0.047808 3 O s
43 0.042319 2 N s 227 0.025402 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883337D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461811 1 O s
14 -0.065729 1 O s 43 0.059095 2 N s
10 0.051870 1 O s 111 -0.048551 5 C s
227 0.038595 9 C s 45 -0.028591 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880692D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553239 13 O s 331 0.461893 13 O s
343 -0.048951 13 O s 339 0.047778 13 O s
227 0.039106 9 C s 111 -0.028332 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880683D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553240 12 O s 302 0.461892 12 O s
314 -0.049093 12 O s 310 0.047812 12 O s
227 0.039534 9 C s 111 -0.026596 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875732D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461890 14 O s
368 0.054458 14 O s 223 -0.035787 9 C s
165 -0.028051 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423692D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455852 2 N s
39 0.064174 2 N s 111 0.063234 5 C s
169 -0.036118 7 C s 35 0.025671 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422759D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455912 11 N s
281 0.053339 11 N s 277 0.028128 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996264D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565765 8 C s 186 0.450730 8 C s
194 0.064788 8 C s 190 0.035999 8 C s
111 0.028543 5 C s 169 -0.025165 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995828D+00
MO Center= -8.1D-01, 6.6D-02, -1.0D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565801 5 C s 99 0.450324 5 C s
107 0.076154 5 C s 103 0.032040 5 C s
126 -0.027697 5 C dzz 43 -0.027522 2 N s
124 -0.026427 5 C dyy 121 -0.025446 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.978081D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565780 9 C s 215 0.450441 9 C s
223 0.078483 9 C s 111 0.050043 5 C s
219 0.034482 9 C s 285 -0.028090 11 N s
237 -0.025846 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955727D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565761 10 C s 244 0.450440 10 C s
111 0.075727 5 C s 169 -0.072048 7 C s
248 0.046584 10 C s 165 0.031816 7 C s
252 0.031124 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949796D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565709 6 C s 128 0.450559 6 C s
132 0.046083 6 C s 227 -0.044036 9 C s
111 0.043129 5 C s 136 0.035246 6 C s
223 0.026248 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933397D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565677 7 C s 157 0.450680 7 C s
165 0.053741 7 C s 111 0.040253 5 C s
161 0.039574 7 C s 169 -0.032840 7 C s
252 0.027625 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158189D+00
MO Center= -1.5D+00, -7.5D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374394 2 N s 6 0.302853 1 O s
64 0.236836 3 O s 10 0.183573 1 O s
68 0.130950 3 O s 31 -0.129074 2 N s
39 0.117282 2 N s 2 -0.103909 1 O s
8 0.095251 1 O py 111 0.090668 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151468D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396489 11 N s 306 0.263691 12 O s
335 0.264248 13 O s 281 0.150887 11 N s
310 0.148135 12 O s 339 0.148591 13 O s
273 -0.139461 11 N s 285 0.123813 11 N s
272 -0.093714 11 N s 302 -0.089796 12 O s
Vector 16 Occ=2.000000D+00 E=-1.013823D+00
MO Center= -1.9D+00, -3.9D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.445457 3 O s 68 0.296206 3 O s
6 -0.289542 1 O s 10 -0.212111 1 O s
60 -0.147943 3 O s 37 0.136778 2 N py
2 0.098761 1 O s 59 -0.096896 3 O s
33 0.093013 2 N py 88 0.075684 4 H s
Vector 17 Occ=2.000000D+00 E=-9.907672D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359664 12 O s 335 -0.359611 13 O s
310 0.225150 12 O s 339 -0.225686 13 O s
278 0.162242 11 N px 302 -0.120214 12 O s
331 0.120231 13 O s 280 -0.116293 11 N pz
274 0.114010 11 N px 307 -0.090666 12 O px
Vector 18 Occ=2.000000D+00 E=-9.672326D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463905 14 O s 368 0.331305 14 O s
190 0.221175 8 C s 360 -0.158814 14 O s
194 0.130707 8 C s 359 -0.104265 14 O s
186 -0.098827 8 C s 367 -0.092415 14 O pz
252 0.081638 10 C s 193 0.077033 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.652794D-01
MO Center= -8.8D-01, -6.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324238 5 C s 35 0.185921 2 N s
6 -0.172381 1 O s 248 0.168447 10 C s
132 0.155614 6 C s 10 -0.134381 1 O s
99 -0.117926 5 C s 38 0.114197 2 N pz
64 -0.112298 3 O s 219 0.107973 9 C s
Vector 20 Occ=2.000000D+00 E=-8.003911D-01
MO Center= 4.2D-02, -1.3D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.301109 9 C s 35 -0.184939 2 N s
248 0.184475 10 C s 285 -0.134522 11 N s
6 0.123317 1 O s 39 -0.115661 2 N s
223 0.113261 9 C s 364 -0.111658 14 O s
215 -0.109017 9 C s 161 0.102031 7 C s
Vector 21 Occ=2.000000D+00 E=-7.548970D-01
MO Center= -2.9D-01, 8.6D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289490 7 C s 132 0.284756 6 C s
219 -0.162736 9 C s 285 0.130494 11 N s
165 0.112040 7 C s 157 -0.105639 7 C s
128 -0.104627 6 C s 35 -0.103964 2 N s
111 -0.099762 5 C s 248 -0.098679 10 C s
Vector 22 Occ=2.000000D+00 E=-6.933116D-01
MO Center= -4.7D-03, -2.7D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.292176 10 C s 111 -0.219809 5 C s
35 -0.165561 2 N s 277 -0.165575 11 N s
285 0.148741 11 N s 103 0.137968 5 C s
306 0.117787 12 O s 252 0.116786 10 C s
335 0.116130 13 O s 161 -0.103142 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423695D-01
MO Center= -2.1D-01, 6.7D-01, 9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.246325 8 C s 132 0.242687 6 C s
277 0.156023 11 N s 35 -0.148771 2 N s
364 0.133072 14 O s 161 -0.129750 7 C s
103 0.120944 5 C s 368 0.113422 14 O s
136 0.112578 6 C s 10 0.108196 1 O s
Vector 24 Occ=2.000000D+00 E=-6.039603D-01
MO Center= -1.1D+00, -3.1D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.296283 5 C s 169 -0.192402 7 C s
38 -0.172292 2 N pz 67 0.165809 3 O pz
36 -0.153301 2 N px 65 0.140224 3 O px
34 -0.115038 2 N pz 248 0.113631 10 C s
63 0.112107 3 O pz 71 0.110339 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880907D-01
MO Center= 1.2D-02, 5.3D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.222458 7 C s 169 -0.199798 7 C s
248 0.171582 10 C s 111 0.168774 5 C s
190 -0.159952 8 C s 221 -0.138189 9 C py
103 -0.130822 5 C s 192 0.125346 8 C py
219 -0.111761 9 C s 134 0.097603 6 C py
Vector 26 Occ=2.000000D+00 E=-5.361751D-01
MO Center= 4.8D-01, -6.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.230741 5 C s 277 0.227862 11 N s
227 -0.222282 9 C s 306 -0.198643 12 O s
335 -0.198403 13 O s 310 -0.192718 12 O s
339 -0.191744 13 O s 285 0.143286 11 N s
219 -0.123825 9 C s 10 -0.119051 1 O s
Vector 27 Occ=2.000000D+00 E=-5.331154D-01
MO Center= -7.9D-01, -8.0D-01, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303285 1 O s 6 0.268997 1 O s
8 -0.200503 1 O py 111 -0.187522 5 C s
35 -0.161713 2 N s 37 0.154764 2 N py
4 -0.141474 1 O py 227 0.138994 9 C s
12 -0.120858 1 O py 67 0.107818 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.111849D-01
MO Center= -1.4D+00, -5.9D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252577 2 N px 38 -0.189678 2 N pz
40 0.165580 2 N px 32 0.164240 2 N px
7 0.141065 1 O px 42 -0.124584 2 N pz
34 -0.123325 2 N pz 65 0.111140 3 O px
9 -0.106315 1 O pz 37 0.105122 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041775D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.214630 11 N py 280 0.155141 11 N pz
275 0.140933 11 N py 283 0.127939 11 N py
308 0.108612 12 O py 276 0.101422 11 N pz
337 0.101457 13 O py 284 0.098429 11 N pz
251 -0.096713 10 C pz 200 -0.094982 8 C py
Vector 30 Occ=2.000000D+00 E=-4.949604D-01
MO Center= 2.4D-01, -8.5D-03, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316261 7 C s 227 -0.240428 9 C s
285 0.205642 11 N s 230 -0.193210 9 C pz
200 -0.159616 8 C py 103 -0.147430 5 C s
111 -0.144807 5 C s 228 -0.143888 9 C px
278 0.127066 11 N px 336 0.113824 13 O px
Vector 31 Occ=2.000000D+00 E=-4.778639D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252806 12 O s 339 -0.250897 13 O s
307 0.225584 12 O px 306 0.218241 12 O s
335 -0.216655 13 O s 278 -0.193816 11 N px
338 -0.173848 13 O pz 303 0.157455 12 O px
311 0.143822 12 O px 280 0.142312 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.565022D-01
MO Center= -1.6D-01, 2.1D-01, -8.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.200617 8 C s 368 -0.159481 14 O s
364 -0.156732 14 O s 250 -0.138704 10 C py
409 0.130490 17 H s 219 -0.120445 9 C s
251 -0.115687 10 C pz 246 -0.101092 10 C py
367 -0.101032 14 O pz 408 0.101127 17 H s
Vector 33 Occ=2.000000D+00 E=-4.518097D-01
MO Center= -2.5D-01, 3.5D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.207069 7 C s 135 0.133610 6 C pz
68 0.132760 3 O s 227 -0.133253 9 C s
164 -0.125508 7 C pz 64 0.118170 3 O s
66 0.110205 3 O py 279 -0.110497 11 N py
111 -0.109148 5 C s 280 -0.109508 11 N pz
Vector 34 Occ=2.000000D+00 E=-4.494472D-01
MO Center= -1.1D+00, -5.8D-02, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.230936 3 O py 68 0.225986 3 O s
111 -0.193411 5 C s 70 0.171876 3 O py
64 0.162121 3 O s 62 0.161069 3 O py
169 0.137507 7 C s 89 -0.128726 4 H s
37 -0.127131 2 N py 8 0.122304 1 O py
Vector 35 Occ=2.000000D+00 E=-4.283955D-01
MO Center= -3.3D-01, 9.0D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194639 7 C py 250 0.153907 10 C py
399 0.152647 16 H s 159 0.136815 7 C py
409 -0.122781 17 H s 398 0.110314 16 H s
111 0.105505 5 C s 246 0.105511 10 C py
389 0.102093 15 H s 135 -0.100903 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.009603D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169041 8 C px 365 0.141228 14 O px
193 -0.128793 8 C pz 369 0.114886 14 O px
220 0.111384 9 C px 187 0.108214 8 C px
367 -0.102030 14 O pz 162 0.096693 7 C px
361 0.095983 14 O px 195 0.094450 8 C px
Vector 37 Occ=2.000000D+00 E=-3.844176D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233244 14 O pz 368 0.226939 14 O s
193 -0.185530 8 C pz 364 0.182222 14 O s
363 0.166289 14 O pz 371 0.155251 14 O pz
366 0.143214 14 O py 189 -0.125832 8 C pz
191 -0.114460 8 C px 365 0.111392 14 O px
Vector 38 Occ=2.000000D+00 E=-3.732728D-01
MO Center= -3.5D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.249923 7 C s 227 -0.171682 9 C s
163 0.157474 7 C py 134 -0.154221 6 C py
399 0.149686 16 H s 105 0.146438 5 C py
192 -0.132767 8 C py 200 -0.132982 8 C py
398 0.121477 16 H s 250 -0.111765 10 C py
Vector 39 Occ=2.000000D+00 E=-3.470385D-01
MO Center= -1.4D+00, 2.5D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.266238 3 O px 69 0.237849 3 O px
67 -0.201558 3 O pz 61 0.181901 3 O px
71 -0.180015 3 O pz 63 -0.137714 3 O pz
66 0.112669 3 O py 365 0.103854 14 O px
70 0.100619 3 O py 104 -0.098118 5 C px
Vector 40 Occ=2.000000D+00 E=-3.393612D-01
MO Center= -6.5D-01, 6.8D-02, -8.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.180325 1 O px 11 0.155676 1 O px
365 0.139210 14 O px 9 -0.137273 1 O pz
65 -0.127687 3 O px 3 0.123420 1 O px
13 -0.118503 1 O pz 104 -0.117662 5 C px
69 -0.115306 3 O px 369 0.115741 14 O px
Vector 41 Occ=2.000000D+00 E=-3.112946D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296349 1 O pz 13 0.265962 1 O pz
7 0.256798 1 O px 11 0.236783 1 O px
5 0.204471 1 O pz 3 0.178457 1 O px
66 -0.176445 3 O py 70 -0.156629 3 O py
43 -0.143133 2 N s 169 -0.140133 7 C s
Vector 42 Occ=2.000000D+00 E=-3.038660D-01
MO Center= 4.3D-01, 5.5D-02, 6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.168932 12 O pz 336 -0.160453 13 O px
220 -0.144412 9 C px 313 0.143833 12 O pz
133 0.137016 6 C px 340 -0.134153 13 O px
305 0.117414 12 O pz 162 0.115088 7 C px
332 -0.112388 13 O px 224 -0.111097 9 C px
Vector 43 Occ=2.000000D+00 E=-2.973615D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275718 12 O py 337 -0.245038 13 O py
312 0.237427 12 O py 341 -0.213632 13 O py
338 -0.193297 13 O pz 304 0.188700 12 O py
333 -0.166849 13 O py 342 -0.163993 13 O pz
309 0.151555 12 O pz 334 -0.132796 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.778216D-01
MO Center= 1.8D+00, -9.8D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.210106 13 O px 340 0.198955 13 O px
111 -0.190743 5 C s 309 0.183138 12 O pz
227 0.179818 9 C s 313 0.170905 12 O pz
308 -0.157747 12 O py 307 0.155875 12 O px
312 -0.145246 12 O py 332 0.145301 13 O px
Vector 45 Occ=2.000000D+00 E=-2.622872D-01
MO Center= 8.0D-01, -2.1D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.235542 13 O px 340 0.206556 13 O px
309 -0.191750 12 O pz 313 -0.170004 12 O pz
332 0.162439 13 O px 308 0.146565 12 O py
305 -0.132115 12 O pz 312 0.130618 12 O py
162 0.121778 7 C px 249 -0.105305 10 C px
Vector 46 Occ=2.000000D+00 E=-2.378359D-01
MO Center= 8.9D-03, -1.2D-01, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153277 1 O px 11 0.148327 1 O px
336 -0.140506 13 O px 365 -0.130836 14 O px
340 -0.125249 13 O px 309 0.124171 12 O pz
104 -0.119909 5 C px 220 0.120347 9 C px
9 -0.114984 1 O pz 369 -0.114919 14 O px
Vector 47 Occ=2.000000D+00 E=-2.338244D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.333222 14 O py 169 0.322751 7 C s
370 -0.305536 14 O py 227 -0.285997 9 C s
362 -0.231501 14 O py 365 0.196531 14 O px
200 -0.192409 8 C py 369 0.182396 14 O px
285 0.178431 11 N s 196 0.149008 8 C py
Vector 48 Occ=0.000000D+00 E=-1.655231D-01
MO Center= -5.6D-01, 4.9D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222868 2 N px 36 0.215963 2 N px
11 -0.168195 1 O px 42 -0.168024 2 N pz
38 -0.163472 2 N pz 7 -0.158497 1 O px
32 0.142410 2 N px 365 -0.140596 14 O px
369 -0.133706 14 O px 13 0.127336 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268679D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305572 11 N py 279 0.284793 11 N py
227 0.239707 9 C s 284 0.240823 11 N pz
280 0.224098 11 N pz 312 -0.223911 12 O py
341 -0.222108 13 O py 308 -0.207781 12 O py
337 -0.208167 13 O py 275 0.188136 11 N py
Vector 50 Occ=0.000000D+00 E=-8.638957D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239298 9 C px 166 -0.232978 7 C px
137 0.221639 6 C px 253 -0.222219 10 C px
257 -0.208706 10 C px 170 -0.206611 7 C px
141 0.195866 6 C px 220 0.188593 9 C px
228 0.182348 9 C px 226 -0.178085 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.594633D-02
MO Center= -2.2D+00, -6.8D-02, -3.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.251570 5 C s 227 -0.905152 9 C s
169 -0.800062 7 C s 391 -0.803241 15 H s
142 0.687229 6 C py 91 -0.640953 4 H s
411 -0.528289 17 H s 172 0.516352 7 C pz
140 0.455737 6 C s 258 -0.452730 10 C py
Vector 52 Occ=0.000000D+00 E=-5.071746D-02
MO Center= -2.5D-01, 6.0D-01, 6.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.438081 5 C px 114 -0.334773 5 C pz
108 0.308535 5 C px 257 -0.303725 10 C px
195 0.278560 8 C px 141 -0.240593 6 C px
110 -0.229033 5 C pz 197 -0.208193 8 C pz
104 0.204891 5 C px 191 0.203974 8 C px
Vector 53 Occ=0.000000D+00 E=-2.530109D-02
MO Center= -2.2D+00, -4.7D-01, -3.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.966791 5 C s 43 -1.627265 2 N s
227 -1.140660 9 C s 169 -1.049028 7 C s
91 0.944714 4 H s 142 0.910287 6 C py
391 -0.865057 15 H s 90 0.817874 4 H s
45 -0.656278 2 N py 140 0.618205 6 C s
Vector 54 Occ=0.000000D+00 E=-1.459252D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.242866 5 C s 401 -2.144860 16 H s
43 2.086479 2 N s 391 -1.851311 15 H s
171 1.790759 7 C py 285 1.745852 11 N s
114 1.617737 5 C pz 227 -1.550632 9 C s
113 1.509394 5 C py 229 1.404283 9 C py
Vector 55 Occ=0.000000D+00 E=-4.713887D-03
MO Center= -2.6D-01, -7.9D-01, -8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.955287 7 C s 411 3.625225 17 H s
258 3.318826 10 C py 229 -2.289793 9 C py
391 -1.821767 15 H s 43 -1.789244 2 N s
227 -1.697882 9 C s 111 -1.295095 5 C s
114 -1.251850 5 C pz 257 -1.197847 10 C px
Vector 56 Occ=0.000000D+00 E= 9.379921D-03
MO Center= -2.1D-01, -2.5D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.148332 9 C s 285 -3.980211 11 N s
43 -3.278187 2 N s 111 -3.289638 5 C s
142 -2.133165 6 C py 114 -1.946488 5 C pz
256 1.879151 10 C s 411 -1.842677 17 H s
200 1.786916 8 C py 172 -1.646658 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.242376D-02
MO Center= -9.2D-01, 2.6D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.527542 16 H s 391 -4.240066 15 H s
171 -4.037298 7 C py 169 2.648838 7 C s
229 -2.448598 9 C py 142 2.207277 6 C py
111 -2.012912 5 C s 141 -1.966378 6 C px
43 1.941141 2 N s 170 1.724385 7 C px
Vector 58 Occ=0.000000D+00 E= 3.037116D-02
MO Center= -8.2D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.871096 9 C px 257 -0.772677 10 C px
141 -0.643797 6 C px 230 -0.585715 9 C pz
343 -0.568265 13 O s 314 0.564611 12 O s
199 -0.559336 8 C px 286 -0.525943 11 N px
259 0.505192 10 C pz 143 0.468912 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.605144D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.443962 9 C s 111 -3.842083 5 C s
391 3.600998 15 H s 230 3.301198 9 C pz
228 2.755107 9 C px 285 -2.749112 11 N s
200 2.576067 8 C py 114 2.303191 5 C pz
142 -2.225540 6 C py 401 -2.178225 16 H s
Vector 60 Occ=0.000000D+00 E= 5.135854D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.943058 7 C px 172 -0.761077 7 C pz
257 -0.686377 10 C px 259 0.475732 10 C pz
141 -0.469608 6 C px 143 0.371025 6 C pz
171 0.371649 7 C py 112 0.354634 5 C px
228 0.348835 9 C px 195 -0.332198 8 C px
Vector 61 Occ=0.000000D+00 E= 5.759568D-02
MO Center= -5.7D-01, -2.9D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.049622 5 C s 169 -8.970337 7 C s
227 -5.214196 9 C s 142 4.705868 6 C py
43 -4.135943 2 N s 411 -3.649304 17 H s
143 3.076694 6 C pz 258 -3.024664 10 C py
172 2.573273 7 C pz 257 2.412161 10 C px
Vector 62 Occ=0.000000D+00 E= 6.706998D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.197592 13 O s 314 -1.018021 12 O s
141 -0.930256 6 C px 257 0.777486 10 C px
286 0.700708 11 N px 143 0.686043 6 C pz
259 -0.541482 10 C pz 288 -0.497033 11 N pz
199 0.486765 8 C px 201 -0.477199 8 C pz
Vector 63 Occ=0.000000D+00 E= 7.017908D-02
MO Center= 2.9D-01, 2.7D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.423916 7 C s 111 5.071710 5 C s
285 -4.193851 11 N s 142 3.422752 6 C py
14 2.151604 1 O s 45 2.058394 2 N py
201 -1.937083 8 C pz 227 -1.859987 9 C s
401 1.866098 16 H s 314 1.822125 12 O s
Vector 64 Occ=0.000000D+00 E= 7.487718D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.266282 5 C s 43 8.278113 2 N s
142 5.465469 6 C py 227 -5.306652 9 C s
169 -5.225234 7 C s 114 5.134730 5 C pz
172 4.630633 7 C pz 72 -3.859171 3 O s
391 -3.677720 15 H s 401 -3.394076 16 H s
Vector 65 Occ=0.000000D+00 E= 7.915866D-02
MO Center= -6.1D-01, 4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.272690 5 C px 114 -1.663981 5 C pz
141 -1.041135 6 C px 257 -0.985629 10 C px
113 0.901539 5 C py 143 0.846611 6 C pz
199 -0.809986 8 C px 142 -0.624163 6 C py
44 -0.620188 2 N px 201 0.613841 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.095754D-02
MO Center= -6.1D-02, -4.6D-03, -9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.107265 5 C s 142 5.897407 6 C py
169 -5.619050 7 C s 227 -5.269071 9 C s
228 3.418902 9 C px 172 3.282440 7 C pz
230 3.129393 9 C pz 200 -2.692911 8 C py
43 -2.670969 2 N s 391 -2.613252 15 H s
Vector 67 Occ=0.000000D+00 E= 8.542099D-02
MO Center= -1.3D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.678996 5 C s 169 -6.843375 7 C s
171 4.658784 7 C py 401 -4.395107 16 H s
229 4.273560 9 C py 258 -4.018971 10 C py
72 3.965373 3 O s 113 3.846078 5 C py
411 -2.526602 17 H s 257 2.511571 10 C px
Vector 68 Occ=0.000000D+00 E= 8.733767D-02
MO Center= -6.3D-01, 9.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.381997 5 C s 169 -6.206965 7 C s
171 3.279502 7 C py 43 -3.179296 2 N s
113 2.919385 5 C py 257 2.809010 10 C px
172 2.750834 7 C pz 259 2.445115 10 C pz
258 -2.331841 10 C py 391 -2.310672 15 H s
Vector 69 Occ=0.000000D+00 E= 1.012967D-01
MO Center= 2.3D-02, -1.2D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.416977 5 C s 169 -17.701861 7 C s
258 -9.446951 10 C py 411 -9.328162 17 H s
143 5.504730 6 C pz 257 4.770462 10 C px
229 4.310717 9 C py 142 3.544664 6 C py
198 3.001664 8 C s 141 2.771447 6 C px
Vector 70 Occ=0.000000D+00 E= 1.019336D-01
MO Center= -1.7D-01, 3.5D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.535372 5 C s 227 -21.048267 9 C s
285 11.117530 11 N s 230 -9.347741 9 C pz
200 -8.036906 8 C py 228 -8.032053 9 C px
142 7.410945 6 C py 259 7.026936 10 C pz
199 6.063841 8 C px 257 6.071369 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079103D-01
MO Center= 5.8D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.082626 5 C px 257 -2.354011 10 C px
114 -2.179002 5 C pz 259 2.141328 10 C pz
343 -1.974845 13 O s 314 1.867331 12 O s
286 -1.824942 11 N px 111 1.804486 5 C s
258 -1.606613 10 C py 143 1.493968 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.119116D-01
MO Center= -4.0D-01, 3.2D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.841726 2 N s 169 -5.463295 7 C s
227 5.196053 9 C s 258 -4.995853 10 C py
411 -4.574455 17 H s 14 -4.200524 1 O s
401 3.602673 16 H s 230 3.188975 9 C pz
142 -3.139153 6 C py 199 -2.989480 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140241D-01
MO Center= 5.0D-01, 6.4D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.796160 12 O s 343 -3.744985 13 O s
286 -2.609136 11 N px 288 1.905318 11 N pz
141 -1.808419 6 C px 170 1.733532 7 C px
143 1.287169 6 C pz 287 -1.267224 11 N py
172 -1.213339 7 C pz 315 -1.147791 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221718D-01
MO Center= -2.9D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.899934 5 C s 169 -9.736410 7 C s
171 -9.731554 7 C py 142 8.679261 6 C py
401 7.865043 16 H s 285 -6.551202 11 N s
43 -5.518630 2 N s 229 -5.438342 9 C py
228 4.571602 9 C px 258 4.522210 10 C py
Vector 75 Occ=0.000000D+00 E= 1.235347D-01
MO Center= 2.7D-02, 4.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.836234 9 C px 343 -4.813160 13 O s
314 4.700168 12 O s 286 -4.543247 11 N px
230 -3.722962 9 C pz 288 3.329956 11 N pz
199 -2.466989 8 C px 229 2.220602 9 C py
287 -2.165602 11 N py 201 2.031077 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.305199D-01
MO Center= -9.0D-01, 1.5D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.467940 7 C s 111 -16.671065 5 C s
391 -9.744330 15 H s 171 -8.461047 7 C py
227 -8.147365 9 C s 200 -8.081447 8 C py
143 -7.727656 6 C pz 401 7.676527 16 H s
141 -6.822505 6 C px 229 -6.762282 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439306D-01
MO Center= -1.5D-01, 7.4D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.950831 7 C s 227 -19.881587 9 C s
200 -15.284640 8 C py 43 -12.913287 2 N s
114 -9.264848 5 C pz 199 7.938907 8 C px
229 -7.726938 9 C py 170 6.572491 7 C px
230 -5.991854 9 C pz 172 5.520984 7 C pz
Vector 78 Occ=0.000000D+00 E= 1.480004D-01
MO Center= 8.7D-02, 3.0D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.403991 7 C s 227 -18.474346 9 C s
111 -15.164018 5 C s 200 -10.970018 8 C py
199 10.094345 8 C px 229 -9.841253 9 C py
230 -9.665921 9 C pz 201 7.482345 8 C pz
171 -5.163014 7 C py 258 5.092424 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511629D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.576323 8 C px 228 -5.179970 9 C px
170 -4.589554 7 C px 112 -4.521920 5 C px
257 4.524344 10 C px 141 4.472443 6 C px
172 3.715306 7 C pz 201 -3.541772 8 C pz
143 -3.461726 6 C pz 259 -3.455371 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.514775D-01
MO Center= -1.7D-01, -3.0D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.493062 5 C s 43 -16.806647 2 N s
169 -16.414323 7 C s 143 8.155813 6 C pz
142 5.955152 6 C py 285 -5.334249 11 N s
14 5.192638 1 O s 114 -5.141253 5 C pz
259 4.757876 10 C pz 227 -3.962595 9 C s
Vector 81 Occ=0.000000D+00 E= 1.608851D-01
MO Center= -2.6D-01, 2.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.474130 9 C s 111 -27.278952 5 C s
200 21.227110 8 C py 172 -15.010878 7 C pz
199 -11.649069 8 C px 230 10.655138 9 C pz
170 -10.078592 7 C px 169 -9.939503 7 C s
285 -8.114236 11 N s 142 -7.469004 6 C py
Vector 82 Occ=0.000000D+00 E= 1.660229D-01
MO Center= 6.8D-02, 3.9D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.248506 7 C s 111 17.098732 5 C s
285 -11.968996 11 N s 230 8.896626 9 C pz
227 7.994802 9 C s 113 6.248716 5 C py
200 6.140161 8 C py 171 5.781225 7 C py
228 5.799153 9 C px 45 -5.115947 2 N py
Vector 83 Occ=0.000000D+00 E= 1.728276D-01
MO Center= -4.4D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.875101 5 C s 314 -4.479798 12 O s
343 3.995040 13 O s 286 3.877806 11 N px
227 -3.756863 9 C s 228 -3.295238 9 C px
288 -3.048170 11 N pz 112 2.920398 5 C px
230 2.818486 9 C pz 172 2.303282 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762506D-01
MO Center= 2.6D-01, 5.6D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.944585 9 C s 169 -23.360464 7 C s
200 16.534230 8 C py 229 15.125064 9 C py
172 -13.747388 7 C pz 170 -13.159863 7 C px
111 -12.648791 5 C s 142 -10.441037 6 C py
140 -7.542522 6 C s 43 7.216057 2 N s
Vector 85 Occ=0.000000D+00 E= 1.771253D-01
MO Center= -6.3D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.162353 5 C s 169 -41.022265 7 C s
227 -23.345834 9 C s 142 19.963788 6 C py
172 12.408200 7 C pz 114 12.190578 5 C pz
143 10.174085 6 C pz 230 8.356717 9 C pz
170 8.212534 7 C px 113 8.150230 5 C py
Vector 86 Occ=0.000000D+00 E= 1.863580D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.931041 7 C s 227 -19.736118 9 C s
200 -11.334268 8 C py 230 -10.743257 9 C pz
199 8.383504 8 C px 142 6.602888 6 C py
229 -6.515265 9 C py 170 6.151357 7 C px
228 -5.425073 9 C px 172 5.370875 7 C pz
Vector 87 Occ=0.000000D+00 E= 1.981949D-01
MO Center= -5.3D-01, -6.0D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.795979 11 N s 227 6.372391 9 C s
229 6.104599 9 C py 230 -5.141729 9 C pz
112 -4.644779 5 C px 111 -3.939252 5 C s
170 -3.883189 7 C px 343 -3.769919 13 O s
43 -3.305638 2 N s 172 -3.223532 7 C pz
Vector 88 Occ=0.000000D+00 E= 1.984956D-01
MO Center= 2.7D-01, 4.4D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.538169 9 C s 285 16.277758 11 N s
229 12.314232 9 C py 169 -11.950038 7 C s
200 10.825664 8 C py 228 -10.309733 9 C px
172 -9.962582 7 C pz 111 -8.802783 5 C s
170 -8.788959 7 C px 43 -7.370852 2 N s
Vector 89 Occ=0.000000D+00 E= 2.056791D-01
MO Center= -3.6D-01, 5.9D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 25.214141 9 C s 169 -18.493030 7 C s
200 14.165960 8 C py 172 -13.604639 7 C pz
229 11.577150 9 C py 170 -10.318185 7 C px
43 -10.007570 2 N s 111 -8.035681 5 C s
142 -7.825114 6 C py 140 -7.692840 6 C s
Vector 90 Occ=0.000000D+00 E= 2.204656D-01
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.320365 5 C s 169 -23.482933 7 C s
43 -13.618280 2 N s 142 10.633254 6 C py
258 -6.854454 10 C py 285 -6.755973 11 N s
391 -5.966336 15 H s 201 -5.244463 8 C pz
230 5.269649 9 C pz 411 -5.077378 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283543D-01
MO Center= 2.7D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.220554 5 C s 227 -14.354597 9 C s
43 -11.586005 2 N s 200 -7.636675 8 C py
285 -7.494735 11 N s 172 7.225661 7 C pz
140 6.463283 6 C s 142 6.394149 6 C py
170 6.220767 7 C px 229 -6.201190 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356213D-01
MO Center= 6.6D-02, -2.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.050304 9 C s 111 -17.387256 5 C s
285 -9.544535 11 N s 43 8.834632 2 N s
230 8.555301 9 C pz 259 -7.216250 10 C pz
228 6.160156 9 C px 200 5.910765 8 C py
142 -5.795591 6 C py 170 -5.235031 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394457D-01
MO Center= 1.8D-01, -3.2D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.444145 5 C s 169 -5.182230 7 C s
44 -3.202249 2 N px 200 2.658482 8 C py
201 -2.249900 8 C pz 230 2.247516 9 C pz
142 2.084674 6 C py 286 -1.744677 11 N px
172 1.451473 7 C pz 15 1.426479 1 O px
Vector 94 Occ=0.000000D+00 E= 2.481144D-01
MO Center= -7.9D-01, 5.6D-01, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.812765 5 C s 169 -46.928997 7 C s
142 22.692628 6 C py 227 -15.087574 9 C s
230 14.067523 9 C pz 143 12.776650 6 C pz
228 11.644445 9 C px 172 9.776493 7 C pz
114 8.765189 5 C pz 170 7.846620 7 C px
Vector 95 Occ=0.000000D+00 E= 2.516757D-01
MO Center= 4.7D-01, -5.0D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.858643 5 C s 169 -16.600311 7 C s
227 -12.485202 9 C s 142 9.002388 6 C py
143 6.887464 6 C pz 170 5.867762 7 C px
172 4.726889 7 C pz 257 4.150647 10 C px
44 -4.119397 2 N px 230 3.322605 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.591360D-01
MO Center= -8.4D-01, 2.6D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.161832 7 C s 43 -9.841490 2 N s
111 -8.550379 5 C s 258 7.678033 10 C py
114 -7.156564 5 C pz 285 -6.393867 11 N s
14 6.195872 1 O s 401 -5.857194 16 H s
229 -5.291786 9 C py 171 4.984144 7 C py
Vector 97 Occ=0.000000D+00 E= 2.611338D-01
MO Center= 2.7D-01, 6.2D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 69.114737 5 C s 227 -43.853032 9 C s
169 -19.254564 7 C s 200 -19.168636 8 C py
172 17.956506 7 C pz 142 17.004646 6 C py
143 13.357879 6 C pz 259 11.414643 10 C pz
257 10.802148 10 C px 170 9.953347 7 C px
Vector 98 Occ=0.000000D+00 E= 2.656545D-01
MO Center= 9.6D-01, -1.0D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.289660 11 N px 343 5.756974 13 O s
314 -5.690874 12 O s 112 5.323646 5 C px
288 -5.307422 11 N pz 257 -3.704138 10 C px
287 3.491976 11 N py 44 -3.164996 2 N px
170 2.728894 7 C px 114 -2.527503 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.698359D-01
MO Center= -3.4D-01, -1.9D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -22.411847 9 C s 111 21.167458 5 C s
171 -9.068185 7 C py 142 8.082525 6 C py
170 8.015507 7 C px 143 7.371556 6 C pz
257 6.750615 10 C px 200 -6.684960 8 C py
229 -6.595928 9 C py 401 6.199282 16 H s
Vector 100 Occ=0.000000D+00 E= 2.764511D-01
MO Center= -4.2D-01, 1.9D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.864177 7 C s 227 -33.592628 9 C s
111 -22.488380 5 C s 200 -20.498835 8 C py
229 -18.543196 9 C py 171 -16.410754 7 C py
170 14.653069 7 C px 258 13.728694 10 C py
199 13.494583 8 C px 142 12.715571 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805496D-01
MO Center= 5.7D-01, 1.6D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.901555 9 C s 111 -25.272031 5 C s
200 17.768341 8 C py 285 -15.737048 11 N s
230 15.434228 9 C pz 199 -12.762356 8 C px
172 -12.130037 7 C pz 228 12.101349 9 C px
169 -11.457099 7 C s 170 -8.244469 7 C px
Vector 102 Occ=0.000000D+00 E= 2.863364D-01
MO Center= 5.4D-01, -7.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.066379 11 N s 114 -10.572260 5 C pz
43 -8.011920 2 N s 46 6.515110 2 N pz
112 -6.223104 5 C px 259 5.151621 10 C pz
44 4.998012 2 N px 140 -4.988657 6 C s
172 -4.733966 7 C pz 230 -4.739864 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.926776D-01
MO Center= 3.4D-01, -8.9D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.182897 5 C s 114 8.994145 5 C pz
285 8.110564 11 N s 230 8.049336 9 C pz
172 7.271955 7 C pz 171 6.831487 7 C py
113 6.248364 5 C py 227 -6.087603 9 C s
223 -6.005525 9 C s 259 -5.957221 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.003541D-01
MO Center= 7.5D-01, -3.7D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -5.108620 5 C pz 112 5.059703 5 C px
44 -3.453676 2 N px 46 3.130236 2 N pz
141 -2.453641 6 C px 259 2.260918 10 C pz
143 2.009246 6 C pz 113 1.960164 5 C py
201 1.889258 8 C pz 169 1.862668 7 C s
Vector 105 Occ=0.000000D+00 E= 3.087755D-01
MO Center= -3.5D-01, 7.0D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.450519 5 C s 227 -27.453408 9 C s
142 17.750242 6 C py 172 15.232109 7 C pz
169 -13.934055 7 C s 170 11.869444 7 C px
200 -7.572516 8 C py 259 6.081595 10 C pz
140 5.650455 6 C s 194 5.612682 8 C s
Vector 106 Occ=0.000000D+00 E= 3.098110D-01
MO Center= -3.5D-01, 5.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 36.241024 7 C s 227 -22.349431 9 C s
230 -18.506552 9 C pz 200 -17.911551 8 C py
111 -15.548725 5 C s 199 12.832852 8 C px
228 -11.005211 9 C px 259 8.671875 10 C pz
114 -8.304090 5 C pz 45 -8.036704 2 N py
Vector 107 Occ=0.000000D+00 E= 3.117565D-01
MO Center= 1.0D+00, -1.5D-01, 1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.163997 7 C s 111 -7.034215 5 C s
199 6.049344 8 C px 227 -5.930177 9 C s
228 -5.062781 9 C px 114 -4.427863 5 C pz
230 -4.427279 9 C pz 200 -4.167507 8 C py
229 -3.050078 9 C py 259 3.031988 10 C pz
Vector 108 Occ=0.000000D+00 E= 3.235827D-01
MO Center= 1.2D+00, 5.4D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.940252 9 C pz 314 -6.392629 12 O s
228 -6.148241 9 C px 343 6.178525 13 O s
286 5.755922 11 N px 201 -4.368121 8 C pz
288 -4.272209 11 N pz 199 3.624379 8 C px
200 3.581524 8 C py 227 3.049490 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349257D-01
MO Center= 7.8D-01, 2.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.325702 7 C s 111 17.228955 5 C s
114 8.215100 5 C pz 200 6.759132 8 C py
46 -5.808553 2 N pz 72 -4.975869 3 O s
44 -4.704383 2 N px 112 4.348242 5 C px
113 4.152678 5 C py 285 -4.123165 11 N s
Vector 110 Occ=0.000000D+00 E= 3.413137D-01
MO Center= -8.0D-02, 6.2D-02, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.590579 5 C s 169 -24.811054 7 C s
229 13.061733 9 C py 258 -11.556019 10 C py
171 10.480812 7 C py 72 -9.532506 3 O s
43 8.124956 2 N s 114 5.673913 5 C pz
401 -5.644093 16 H s 411 -5.459373 17 H s
Vector 111 Occ=0.000000D+00 E= 3.468103D-01
MO Center= 1.7D-02, 9.6D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.103830 5 C s 142 8.983139 6 C py
114 -7.972336 5 C pz 169 -7.607118 7 C s
257 6.884302 10 C px 198 6.328189 8 C s
391 -6.346557 15 H s 259 6.162194 10 C pz
229 6.092155 9 C py 201 -5.837323 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.618607D-01
MO Center= 1.1D-01, 8.8D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.592091 10 C pz 228 -10.253011 9 C px
169 -10.059491 7 C s 43 9.602723 2 N s
230 -9.428185 9 C pz 111 9.177601 5 C s
257 7.697153 10 C px 229 7.154205 9 C py
171 5.911987 7 C py 285 5.876070 11 N s
Vector 113 Occ=0.000000D+00 E= 3.676301D-01
MO Center= -5.5D-01, 3.4D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.131522 5 C s 227 -16.859148 9 C s
43 8.419645 2 N s 285 7.571672 11 N s
14 -6.776871 1 O s 45 -6.104660 2 N py
72 -6.091247 3 O s 169 -5.881520 7 C s
142 5.781384 6 C py 143 5.584004 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.780827D-01
MO Center= -4.1D-01, 1.0D+00, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.071738 9 C s 111 -14.592078 5 C s
200 11.705767 8 C py 172 -9.423802 7 C pz
169 -9.106016 7 C s 285 8.252774 11 N s
140 -7.760897 6 C s 229 7.421736 9 C py
170 -7.294836 7 C px 142 -6.894674 6 C py
Vector 115 Occ=0.000000D+00 E= 3.851569D-01
MO Center= -1.2D+00, 3.9D-03, -1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.696927 5 C s 169 -44.120084 7 C s
43 -26.709916 2 N s 72 18.851429 3 O s
285 15.463437 11 N s 142 14.458635 6 C py
229 10.932913 9 C py 227 -10.051511 9 C s
257 8.945555 10 C px 259 8.554914 10 C pz
Vector 116 Occ=0.000000D+00 E= 3.902129D-01
MO Center= 4.8D-01, -2.8D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 54.357382 9 C s 111 -37.758284 5 C s
200 26.513314 8 C py 43 19.630853 2 N s
142 -18.308907 6 C py 172 -17.675169 7 C pz
170 -16.320570 7 C px 199 -14.724855 8 C px
169 -13.481336 7 C s 14 -12.697433 1 O s
Vector 117 Occ=0.000000D+00 E= 3.997082D-01
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.719028 7 C s 230 -19.249127 9 C pz
227 -15.487457 9 C s 228 -13.136188 9 C px
111 -11.673030 5 C s 287 -9.591564 11 N py
372 9.556851 14 O s 199 8.031167 8 C px
200 -7.056447 8 C py 201 6.905496 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.122986D-01
MO Center= 1.1D+00, -9.5D-01, 9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.314019 11 N s 111 -34.561532 5 C s
169 14.673525 7 C s 343 -12.678508 13 O s
314 -12.556829 12 O s 227 12.301539 9 C s
228 -11.610752 9 C px 229 11.138771 9 C py
172 -9.911256 7 C pz 140 -9.461011 6 C s
Vector 119 Occ=0.000000D+00 E= 4.253739D-01
MO Center= -4.1D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.538437 5 C s 285 -20.050603 11 N s
169 -17.067016 7 C s 252 11.233762 10 C s
72 9.786207 3 O s 227 -9.546529 9 C s
136 9.344705 6 C s 143 8.564414 6 C pz
230 8.231105 9 C pz 43 -7.982952 2 N s
Vector 120 Occ=0.000000D+00 E= 4.315810D-01
MO Center= 3.4D-01, 3.1D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.542781 13 O s 314 9.601840 12 O s
111 -7.105502 5 C s 286 -6.771346 11 N px
288 5.300865 11 N pz 230 -4.331881 9 C pz
169 4.295866 7 C s 287 -3.812448 11 N py
43 3.172326 2 N s 142 -2.278435 6 C py
Vector 121 Occ=0.000000D+00 E= 4.376141D-01
MO Center= -9.6D-01, -8.7D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.658610 1 O s 111 24.445266 5 C s
43 -20.590077 2 N s 45 19.396323 2 N py
72 -16.071901 3 O s 142 13.464518 6 C py
227 -11.173113 9 C s 285 -11.156467 11 N s
44 -9.126994 2 N px 143 8.159049 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.417284D-01
MO Center= -2.5D-01, 7.0D-01, 5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.129247 5 C s 169 -30.744602 7 C s
285 -15.893464 11 N s 230 14.171333 9 C pz
72 10.650672 3 O s 228 10.685563 9 C px
142 10.465538 6 C py 43 -8.608241 2 N s
223 7.542104 9 C s 194 7.186067 8 C s
Vector 123 Occ=0.000000D+00 E= 4.516229D-01
MO Center= 6.4D-01, -1.0D-02, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.784233 13 O s 314 15.698131 12 O s
286 -10.475699 11 N px 288 7.802174 11 N pz
287 -4.913834 11 N py 112 -3.354510 5 C px
111 -3.185292 5 C s 169 2.792497 7 C s
315 -2.707622 12 O px 346 2.320029 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.635588D-01
MO Center= -8.7D-01, 7.1D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.833939 7 C s 111 -8.815519 5 C s
227 -6.969108 9 C s 200 -6.371644 8 C py
230 -5.699101 9 C pz 90 -5.636716 4 H s
199 4.532448 8 C px 223 4.436437 9 C s
286 4.027529 11 N px 143 -3.798634 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.641301D-01
MO Center= -2.0D-01, 6.5D-01, 1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.821887 12 O s 343 -8.758359 13 O s
286 -5.195104 11 N px 288 4.103614 11 N pz
287 -2.804026 11 N py 169 2.522661 7 C s
111 -1.802316 5 C s 199 1.705009 8 C px
228 -1.529227 9 C px 315 -1.487698 12 O px
Vector 126 Occ=0.000000D+00 E= 4.886178D-01
MO Center= -1.9D-01, 4.7D-01, 2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.414925 7 C s 111 23.680536 5 C s
285 -9.233798 11 N s 165 8.739859 7 C s
230 7.538668 9 C pz 43 -7.110442 2 N s
252 5.809891 10 C s 229 5.461623 9 C py
72 5.300048 3 O s 142 5.105351 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946059D-01
MO Center= 8.4D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.627935 13 O s 111 3.410052 5 C s
286 3.319003 11 N px 314 -3.303672 12 O s
169 -3.188280 7 C s 230 2.538809 9 C pz
288 -2.165543 11 N pz 257 1.824156 10 C px
114 1.624101 5 C pz 287 1.598445 11 N py
Vector 128 Occ=0.000000D+00 E= 5.063211D-01
MO Center= -3.3D-01, 6.7D-02, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.365593 7 C s 285 19.205209 11 N s
43 -14.831557 2 N s 111 -14.780910 5 C s
227 -10.300636 9 C s 230 -10.256071 9 C pz
200 -9.639242 8 C py 223 -9.001758 9 C s
114 -8.138563 5 C pz 107 7.471672 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079243D-01
MO Center= -3.6D-01, 8.1D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.102698 9 C s 169 -27.999632 7 C s
200 22.234054 8 C py 199 -13.604428 8 C px
172 -13.425682 7 C pz 230 13.349456 9 C pz
170 -10.490736 7 C px 111 -9.353517 5 C s
229 9.019543 9 C py 107 6.936198 5 C s
Vector 130 Occ=0.000000D+00 E= 5.160853D-01
MO Center= -6.6D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.768309 11 N s 169 6.493474 7 C s
43 -5.571302 2 N s 111 -5.220316 5 C s
107 3.312724 5 C s 228 -3.140252 9 C px
343 -3.041972 13 O s 199 2.688242 8 C px
223 -2.416071 9 C s 114 -2.368774 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297239D-01
MO Center= -2.5D-01, 6.8D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.489598 5 C s 227 -11.128226 9 C s
285 8.992061 11 N s 223 8.126757 9 C s
72 7.845993 3 O s 136 7.482080 6 C s
43 -6.822027 2 N s 169 -6.736016 7 C s
228 -6.325995 9 C px 230 -6.039087 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.314975D-01
MO Center= -3.6D-01, 7.8D-01, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.874539 5 C s 169 -8.843643 7 C s
107 -7.391396 5 C s 136 5.549604 6 C s
223 5.295788 9 C s 229 5.250658 9 C py
72 5.078931 3 O s 257 4.638723 10 C px
194 -4.329904 8 C s 228 -4.314905 9 C px
Vector 133 Occ=0.000000D+00 E= 5.390707D-01
MO Center= -4.3D-01, 1.7D-01, -4.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.046093 9 C s 169 -14.058136 7 C s
229 10.051061 9 C py 223 -9.708799 9 C s
200 9.358328 8 C py 171 8.838075 7 C py
107 -8.259810 5 C s 170 -8.276640 7 C px
142 -7.512589 6 C py 44 6.558900 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491214D-01
MO Center= -4.5D-02, 8.5D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.071909 2 N s 111 5.931499 5 C s
72 -4.111940 3 O s 227 -3.535862 9 C s
114 3.518077 5 C pz 142 3.078935 6 C py
169 -2.969901 7 C s 172 2.414550 7 C pz
46 -2.246550 2 N pz 112 2.168442 5 C px
Vector 135 Occ=0.000000D+00 E= 5.507665D-01
MO Center= -2.2D-01, 5.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.672526 2 N s 72 -12.267481 3 O s
111 11.948741 5 C s 114 9.666015 5 C pz
227 -8.838578 9 C s 44 -6.788227 2 N px
142 6.748851 6 C py 285 6.320240 11 N s
46 -6.179446 2 N pz 112 5.831617 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750416D-01
MO Center= -8.2D-02, 3.6D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.243808 2 N s 107 -8.642994 5 C s
285 6.674447 11 N s 72 -6.405094 3 O s
194 -5.708108 8 C s 165 5.206387 7 C s
45 3.996980 2 N py 227 -3.686660 9 C s
136 3.648554 6 C s 343 -3.474962 13 O s
Vector 137 Occ=0.000000D+00 E= 5.768046D-01
MO Center= -4.6D-01, 2.9D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.813890 2 N s 107 -12.986574 5 C s
72 -10.554957 3 O s 285 10.455491 11 N s
165 7.237828 7 C s 194 -7.055971 8 C s
227 -6.298095 9 C s 45 5.930014 2 N py
142 5.808592 6 C py 136 5.632749 6 C s
Vector 138 Occ=0.000000D+00 E= 5.809199D-01
MO Center= -7.0D-01, 7.3D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.737545 2 N s 107 -3.698698 5 C s
72 -2.890579 3 O s 285 2.782334 11 N s
142 2.177276 6 C py 44 -1.929824 2 N px
165 1.881071 7 C s 314 -1.876446 12 O s
114 1.834758 5 C pz 172 1.817829 7 C pz
Vector 139 Occ=0.000000D+00 E= 6.013919D-01
MO Center= -8.3D-01, 5.3D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 29.005412 9 C s 200 15.171931 8 C py
169 -15.077959 7 C s 111 -14.704990 5 C s
172 -12.664821 7 C pz 252 11.012378 10 C s
230 10.528246 9 C pz 142 -10.470777 6 C py
258 -10.158426 10 C py 199 -9.306798 8 C px
Vector 140 Occ=0.000000D+00 E= 6.123190D-01
MO Center= -5.8D-02, 9.8D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.406789 8 C s 43 11.919366 2 N s
111 11.966468 5 C s 227 -11.735739 9 C s
142 10.158525 6 C py 165 -9.354457 7 C s
285 -8.146236 11 N s 170 7.539604 7 C px
72 -7.050775 3 O s 172 6.631729 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.322386D-01
MO Center= -1.5D+00, 2.6D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.651289 12 O s 343 -3.391450 13 O s
228 2.651407 9 C px 286 -2.651624 11 N px
288 1.792019 11 N pz 230 -1.344457 9 C pz
257 -1.194654 10 C px 287 -1.181666 11 N py
199 -1.116117 8 C px 194 0.879166 8 C s
Vector 142 Occ=0.000000D+00 E= 6.338920D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.606295 7 C s 171 -16.686840 7 C py
227 -11.665861 9 C s 229 -11.484072 9 C py
142 10.385579 6 C py 111 -10.250312 5 C s
165 -9.017188 7 C s 170 8.696238 7 C px
401 8.092795 16 H s 113 -7.831724 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371034D-01
MO Center= 1.8D-01, 5.8D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.222617 7 C s 111 -7.764673 5 C s
227 -7.514009 9 C s 171 -6.217552 7 C py
229 -4.778706 9 C py 230 -4.741691 9 C pz
194 -4.550121 8 C s 200 -4.515491 8 C py
199 4.129709 8 C px 113 -3.875861 5 C py
Vector 144 Occ=0.000000D+00 E= 6.383775D-01
MO Center= -2.2D-02, 6.9D-01, 6.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.452972 7 C s 111 -15.006766 5 C s
227 -13.642259 9 C s 230 -11.663010 9 C pz
200 -10.873829 8 C py 194 -10.304122 8 C s
199 8.252616 8 C px 285 -6.473783 11 N s
229 -6.249387 9 C py 252 -6.274724 10 C s
Vector 145 Occ=0.000000D+00 E= 6.539195D-01
MO Center= -4.0D-01, -4.8D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.849247 11 N s 252 -8.683025 10 C s
136 8.151325 6 C s 281 -7.470668 11 N s
200 4.013407 8 C py 227 3.881970 9 C s
39 3.609253 2 N s 109 -3.617800 5 C py
14 -3.568250 1 O s 194 -3.466384 8 C s
Vector 146 Occ=0.000000D+00 E= 6.739097D-01
MO Center= -3.1D-01, 1.3D-01, 2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.456585 5 C s 169 -17.852411 7 C s
227 -14.841590 9 C s 107 13.023456 5 C s
142 10.888849 6 C py 43 -9.503110 2 N s
172 7.970307 7 C pz 165 7.128829 7 C s
258 -6.127868 10 C py 170 5.156254 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762432D-01
MO Center= -5.1D-03, 3.3D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.015532 5 C s 169 -16.364662 7 C s
227 -15.257267 9 C s 107 12.545349 5 C s
142 10.957336 6 C py 43 -8.978359 2 N s
165 7.987291 7 C s 172 7.993423 7 C pz
170 5.701423 7 C px 258 -5.571497 10 C py
Vector 148 Occ=0.000000D+00 E= 6.851938D-01
MO Center= -9.3D-01, 1.0D+00, -6.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.040055 7 C s 165 12.561513 7 C s
227 -10.967796 9 C s 223 -10.410230 9 C s
136 -10.260566 6 C s 252 6.879308 10 C s
200 -6.822463 8 C py 107 -6.678440 5 C s
229 -6.359922 9 C py 168 -5.824352 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.932643D-01
MO Center= -7.7D-01, 3.1D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.477093 5 C s 227 -13.024157 9 C s
14 -10.463114 1 O s 169 -10.060461 7 C s
257 8.984185 10 C px 45 -8.626942 2 N py
259 8.528557 10 C pz 107 8.318517 5 C s
172 7.826615 7 C pz 223 7.132608 9 C s
Vector 150 Occ=0.000000D+00 E= 7.120360D-01
MO Center= -3.6D-01, 1.8D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.631124 9 C s 252 -12.188544 10 C s
136 -10.832790 6 C s 194 -9.312005 8 C s
165 9.000141 7 C s 39 5.925374 2 N s
111 -5.558817 5 C s 43 4.452592 2 N s
226 -4.293836 9 C pz 255 -4.180016 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.190309D-01
MO Center= -5.2D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.452730 5 C s 46 -1.310139 2 N pz
112 -1.229197 5 C px 228 1.155302 9 C px
282 1.083136 11 N px 114 1.067865 5 C pz
39 1.019736 2 N s 224 -0.987153 9 C px
44 0.928126 2 N px 284 -0.912024 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.251913D-01
MO Center= -4.5D-01, -2.1D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.288434 5 C s 252 18.930024 10 C s
169 -17.027226 7 C s 227 -14.998738 9 C s
142 9.785202 6 C py 39 8.771360 2 N s
223 -7.466994 9 C s 72 -7.238293 3 O s
143 7.070838 6 C pz 136 6.991059 6 C s
Vector 153 Occ=0.000000D+00 E= 7.552008D-01
MO Center= 4.6D-01, -2.0D-01, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.630378 9 C py 109 7.125198 5 C py
255 -6.841950 10 C pz 111 6.338957 5 C s
285 6.322798 11 N s 253 -6.036155 10 C px
227 -5.828972 9 C s 226 -5.682118 9 C pz
108 -5.503017 5 C px 194 5.082029 8 C s
Vector 154 Occ=0.000000D+00 E= 7.624553D-01
MO Center= 1.4D-01, 6.0D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.164842 13 O s 314 -1.586027 12 O s
310 1.269713 12 O s 339 -1.109554 13 O s
226 -1.043944 9 C pz 197 1.029854 8 C pz
288 -0.954188 11 N pz 196 -0.924975 8 C py
195 -0.801496 8 C px 166 0.789867 7 C px
Vector 155 Occ=0.000000D+00 E= 7.659291D-01
MO Center= 1.0D-01, -1.4D-01, 2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.453597 9 C s 252 -9.824287 10 C s
136 9.317771 6 C s 109 -9.210458 5 C py
281 8.619816 11 N s 111 6.964259 5 C s
108 5.226397 5 C px 138 -5.115037 6 C py
169 -4.944363 7 C s 285 -4.910219 11 N s
Vector 156 Occ=0.000000D+00 E= 7.730984D-01
MO Center= -1.3D+00, -3.1D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.046031 5 C px 343 2.766297 13 O s
314 -2.701432 12 O s 44 -2.515045 2 N px
114 -2.474424 5 C pz 286 2.338875 11 N px
46 2.062354 2 N pz 40 1.468665 2 N px
113 1.394039 5 C py 141 -1.288190 6 C px
Vector 157 Occ=0.000000D+00 E= 7.886881D-01
MO Center= 8.4D-01, -3.8D-01, 9.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.725009 11 N s 111 11.139827 5 C s
252 9.914006 10 C s 107 -8.478284 5 C s
314 -7.455106 12 O s 343 -7.353984 13 O s
226 6.420732 9 C pz 169 -6.287279 7 C s
227 -6.050421 9 C s 43 -5.427919 2 N s
Vector 158 Occ=0.000000D+00 E= 7.997376D-01
MO Center= 4.0D-01, -1.0D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.850466 10 C s 194 10.487380 8 C s
230 8.517643 9 C pz 111 7.426222 5 C s
372 -6.492986 14 O s 169 -6.068394 7 C s
228 6.094159 9 C px 285 -5.470573 11 N s
259 -5.051314 10 C pz 226 -4.991076 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.268517D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.663075 7 C s 111 -8.062610 5 C s
227 -7.993534 9 C s 107 6.465321 5 C s
285 6.199826 11 N s 223 -6.017628 9 C s
196 -5.686565 8 C py 200 -5.234878 8 C py
225 -5.206326 9 C py 229 -4.740597 9 C py
Vector 160 Occ=0.000000D+00 E= 8.513632D-01
MO Center= -1.5D-02, 3.3D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.558591 11 N s 165 5.409716 7 C s
227 -4.149581 9 C s 196 -4.110699 8 C py
223 -3.826471 9 C s 230 -3.697099 9 C pz
228 -3.504851 9 C px 195 3.192622 8 C px
226 -3.048219 9 C pz 197 2.917701 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.537578D-01
MO Center= 1.0D-01, 6.4D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.531763 7 C s 223 -6.928223 9 C s
227 -6.173226 9 C s 285 6.101334 11 N s
196 -5.902810 8 C py 195 5.221926 8 C px
230 -4.947366 9 C pz 225 -4.366114 9 C py
228 -4.057297 9 C px 226 -3.124964 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.724599D-01
MO Center= -1.7D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.595499 11 N px 284 -1.850271 11 N pz
339 1.795290 13 O s 314 -1.780057 12 O s
343 1.783804 13 O s 310 -1.606617 12 O s
137 -1.246214 6 C px 283 1.180184 11 N py
166 1.125327 7 C px 226 1.064165 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.922198D-01
MO Center= -6.2D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.643653 6 C py 167 -5.673451 7 C py
111 -5.212311 5 C s 197 5.232585 8 C pz
136 -4.494410 6 C s 169 4.389188 7 C s
195 4.127373 8 C px 109 4.015744 5 C py
372 -3.761177 14 O s 165 3.680229 7 C s
Vector 164 Occ=0.000000D+00 E= 9.119615D-01
MO Center= 3.2D-01, 4.3D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.694414 9 C s 285 -8.692872 11 N s
111 -5.478439 5 C s 230 4.905815 9 C pz
196 4.770263 8 C py 200 4.656691 8 C py
228 4.593087 9 C px 39 -4.534758 2 N s
109 -3.842245 5 C py 195 -3.182506 8 C px
Vector 165 Occ=0.000000D+00 E= 9.300054D-01
MO Center= -4.3D-01, 5.1D-03, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.900056 9 C s 136 5.274149 6 C s
110 -4.940860 5 C pz 169 -4.928546 7 C s
165 -4.396981 7 C s 43 -4.361130 2 N s
111 4.324534 5 C s 281 4.282695 11 N s
39 -4.006902 2 N s 252 -3.837099 10 C s
Vector 166 Occ=0.000000D+00 E= 9.326106D-01
MO Center= -4.1D-01, 1.1D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.770675 9 C s 136 5.926117 6 C s
111 5.110303 5 C s 169 -5.027137 7 C s
43 -4.860394 2 N s 165 -4.724276 7 C s
285 4.406496 11 N s 39 -4.301259 2 N s
281 4.199552 11 N s 109 -3.987252 5 C py
Vector 167 Occ=0.000000D+00 E= 9.499930D-01
MO Center= -9.5D-03, -2.0D-01, -6.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.232379 2 N s 110 2.541994 5 C pz
223 -2.450402 9 C s 194 2.313409 8 C s
43 1.835494 2 N s 72 -1.632053 3 O s
109 1.427400 5 C py 111 -1.231414 5 C s
138 1.146762 6 C py 196 -1.101977 8 C py
Vector 168 Occ=0.000000D+00 E= 9.574387D-01
MO Center= 8.1D-02, 1.2D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.567558 2 N s 165 -9.076184 7 C s
194 8.719904 8 C s 223 -6.332187 9 C s
111 -4.765321 5 C s 136 4.364551 6 C s
110 4.166072 5 C pz 109 4.009736 5 C py
227 3.838521 9 C s 167 3.797544 7 C py
Vector 169 Occ=0.000000D+00 E= 9.814633D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.862060 5 C s 169 -4.330405 7 C s
165 2.116732 7 C s 227 -1.990523 9 C s
143 1.738477 6 C pz 142 1.639241 6 C py
257 1.508581 10 C px 136 -1.431633 6 C s
69 -1.044011 3 O px 197 1.018892 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.843617D-01
MO Center= -1.6D+00, 1.4D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.351482 5 C s 169 -25.744760 7 C s
227 -10.865560 9 C s 142 9.785990 6 C py
143 8.536701 6 C pz 259 5.854148 10 C pz
107 -5.506582 5 C s 257 5.343682 10 C px
165 5.195116 7 C s 72 4.846746 3 O s
Vector 171 Occ=0.000000D+00 E= 9.916158D-01
MO Center= -2.7D-03, 2.6D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.151501 5 C s 169 -6.447326 7 C s
72 2.382015 3 O s 143 2.246981 6 C pz
227 -2.121614 9 C s 43 -1.999476 2 N s
194 1.971528 8 C s 314 -1.971082 12 O s
142 1.922960 6 C py 230 1.918758 9 C pz
Vector 172 Occ=0.000000D+00 E= 1.004732D+00
MO Center= 3.3D-01, 1.4D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.833187 5 C s 169 -7.273469 7 C s
197 -6.574170 8 C pz 368 6.113331 14 O s
72 5.961664 3 O s 194 5.934898 8 C s
165 -5.789894 7 C s 196 -5.601888 8 C py
225 -5.293571 9 C py 43 -5.099918 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013718D+00
MO Center= -4.4D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.464205 13 O s 46 -1.407857 2 N pz
11 1.342582 1 O px 44 1.278875 2 N px
111 -1.256622 5 C s 15 -1.120295 1 O px
284 1.100022 11 N pz 339 -1.070934 13 O s
112 -0.992803 5 C px 13 -0.980160 1 O pz
Vector 174 Occ=0.000000D+00 E= 1.024398D+00
MO Center= -4.2D-01, -5.1D-02, -5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.893318 3 O s 252 -6.980947 10 C s
43 -5.367711 2 N s 254 -4.249181 10 C py
107 4.115798 5 C s 165 -4.083363 7 C s
44 4.031681 2 N px 228 -3.827916 9 C px
230 -3.844948 9 C pz 285 3.595463 11 N s
Vector 175 Occ=0.000000D+00 E= 1.029909D+00
MO Center= 1.2D+00, -1.3D+00, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.093026 11 N s 343 -1.014134 13 O s
312 0.997368 12 O py 259 0.881211 10 C pz
341 -0.862665 13 O py 114 -0.801380 5 C pz
342 -0.779039 13 O pz 230 -0.748183 9 C pz
339 0.745185 13 O s 346 0.737001 13 O pz
Vector 176 Occ=0.000000D+00 E= 1.037746D+00
MO Center= -4.3D-01, 8.9D-01, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.368328 3 O s 43 -2.010949 2 N s
227 -1.809447 9 C s 111 1.736963 5 C s
282 -1.587324 11 N px 314 1.239558 12 O s
310 1.101608 12 O s 168 0.978185 7 C pz
284 0.964415 11 N pz 228 -0.958179 9 C px
Vector 177 Occ=0.000000D+00 E= 1.049097D+00
MO Center= 7.6D-01, 3.3D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.277332 6 C s 111 14.104971 5 C s
227 -13.433682 9 C s 43 -10.286125 2 N s
223 -9.448100 9 C s 252 8.918151 10 C s
107 -8.093199 5 C s 72 7.734728 3 O s
110 -7.216474 5 C pz 39 -6.595100 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064407D+00
MO Center= -2.1D-01, -9.0D-01, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.332682 9 C s 111 -11.969038 5 C s
107 8.263881 5 C s 229 6.946588 9 C py
14 -6.856615 1 O s 142 -5.614486 6 C py
172 -5.477159 7 C pz 200 5.204167 8 C py
223 -4.930712 9 C s 170 -4.827301 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067310D+00
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.000571 5 C s 343 4.306654 13 O s
194 -4.168190 8 C s 314 -4.102988 12 O s
252 -4.078174 10 C s 136 -3.523691 6 C s
282 3.370303 11 N px 310 -3.379803 12 O s
339 2.987495 13 O s 286 2.931018 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070549D+00
MO Center= -8.0D-01, -4.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.572136 5 C s 136 -18.417622 6 C s
194 -17.719903 8 C s 252 -16.187633 10 C s
223 15.224372 9 C s 165 14.767504 7 C s
43 -12.925442 2 N s 14 9.731064 1 O s
167 -8.211691 7 C py 254 -7.538929 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078262D+00
MO Center= 1.0D+00, 6.0D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.896466 5 C s 227 -20.594543 9 C s
165 12.128568 7 C s 252 -10.376859 10 C s
142 8.618170 6 C py 169 -8.389721 7 C s
172 7.324775 7 C pz 136 -7.272551 6 C s
223 6.133711 9 C s 230 -5.817387 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089518D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.669511 6 C s 223 -11.975825 9 C s
39 -11.872258 2 N s 14 10.824264 1 O s
109 -8.312735 5 C py 72 -7.437894 3 O s
45 7.343379 2 N py 194 7.220293 8 C s
165 -6.711266 7 C s 169 5.710031 7 C s
Vector 183 Occ=0.000000D+00 E= 1.095903D+00
MO Center= -1.4D-02, 2.3D-01, 1.5D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.122299 10 C s 165 -9.760460 7 C s
136 9.212403 6 C s 194 8.656535 8 C s
223 -8.047951 9 C s 39 -5.384349 2 N s
110 -5.117111 5 C pz 107 -4.985317 5 C s
254 4.639148 10 C py 197 -3.921823 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.096247D+00
MO Center= -1.9D-02, 9.7D-02, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 29.707608 10 C s 165 -26.355841 7 C s
194 22.362234 8 C s 136 20.109973 6 C s
223 -17.471039 9 C s 107 -14.310093 5 C s
254 12.644682 10 C py 110 -11.226101 5 C pz
43 -10.862089 2 N s 285 -10.862540 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107742D+00
MO Center= 5.5D-01, -1.8D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.309877 10 C s 136 5.286185 6 C s
165 -5.219385 7 C s 194 4.957987 8 C s
223 -4.381222 9 C s 314 3.603801 12 O s
107 -3.215633 5 C s 254 3.030139 10 C py
343 -3.039800 13 O s 43 -2.899349 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116646D+00
MO Center= -1.0D-01, 2.9D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.728464 7 C s 136 -16.154790 6 C s
252 -11.886037 10 C s 107 9.273617 5 C s
223 8.516179 9 C s 169 -7.920849 7 C s
72 7.738056 3 O s 167 -7.192960 7 C py
227 7.091876 9 C s 14 -6.366981 1 O s
Vector 187 Occ=0.000000D+00 E= 1.119263D+00
MO Center= -1.2D-01, 6.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.063900 6 C s 111 14.317937 5 C s
169 -11.287062 7 C s 194 -10.023136 8 C s
223 9.423652 9 C s 110 9.200455 5 C pz
107 8.020737 5 C s 252 -7.987128 10 C s
39 7.860456 2 N s 285 -6.804564 11 N s
Vector 188 Occ=0.000000D+00 E= 1.128496D+00
MO Center= 1.2D+00, 3.9D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.594524 13 O s 314 8.259111 12 O s
286 -3.884224 11 N px 288 3.103696 11 N pz
228 -2.627089 9 C px 199 2.513253 8 C px
282 -2.296575 11 N px 287 -2.030403 11 N py
252 1.913841 10 C s 136 1.878742 6 C s
Vector 189 Occ=0.000000D+00 E= 1.135755D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.297017 10 C s 14 14.223141 1 O s
72 -13.632996 3 O s 45 10.817869 2 N py
223 9.843566 9 C s 110 6.470828 5 C pz
39 5.899844 2 N s 108 5.263420 5 C px
44 -5.108642 2 N px 227 5.092006 9 C s
Vector 190 Occ=0.000000D+00 E= 1.152887D+00
MO Center= 2.1D-01, 3.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.906424 7 C s 227 -25.441191 9 C s
200 -15.331306 8 C py 136 -14.138281 6 C s
43 11.965541 2 N s 199 10.244932 8 C px
109 9.234611 5 C py 230 -8.945747 9 C pz
229 -7.654990 9 C py 170 7.401961 7 C px
Vector 191 Occ=0.000000D+00 E= 1.154883D+00
MO Center= 1.1D+00, -2.9D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.029599 13 O s 314 -10.560918 12 O s
286 7.803945 11 N px 288 -5.852373 11 N pz
227 -5.822787 9 C s 169 5.293526 7 C s
287 3.751870 11 N py 339 -3.370559 13 O s
229 -3.295430 9 C py 199 3.256627 8 C px
Vector 192 Occ=0.000000D+00 E= 1.159659D+00
MO Center= 6.3D-01, -2.4D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.819814 11 N s 111 16.687528 5 C s
227 -15.223229 9 C s 314 9.475521 12 O s
200 -7.872837 8 C py 172 7.287949 7 C pz
39 -6.468022 2 N s 229 -6.162178 9 C py
223 5.776457 9 C s 142 5.630672 6 C py
Vector 193 Occ=0.000000D+00 E= 1.168923D+00
MO Center= -6.4D-01, -1.1D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.706889 7 C s 111 18.119891 5 C s
107 7.744197 5 C s 39 -7.000056 2 N s
200 6.000087 8 C py 14 -5.522716 1 O s
45 -5.406002 2 N py 229 4.548282 9 C py
230 4.179421 9 C pz 171 4.038165 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196643D+00
MO Center= 2.2D-01, 2.1D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.298153 5 C s 285 -15.642060 11 N s
169 -15.519021 7 C s 223 11.815862 9 C s
227 -9.963372 9 C s 252 -9.527245 10 C s
230 8.899718 9 C pz 72 7.326871 3 O s
228 7.362164 9 C px 142 7.014971 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197589D+00
MO Center= -4.7D-01, 6.3D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.223430 10 C s 136 19.950927 6 C s
43 -14.241892 2 N s 165 -14.261182 7 C s
223 -11.535925 9 C s 254 7.019356 10 C py
111 6.511459 5 C s 72 6.457815 3 O s
114 -6.059872 5 C pz 226 5.960413 9 C pz
Vector 196 Occ=0.000000D+00 E= 1.202950D+00
MO Center= 3.0D-01, 3.2D-03, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.859412 13 O s 314 -5.751969 12 O s
43 4.267822 2 N s 286 3.829458 11 N px
288 -3.415884 11 N pz 285 -3.112425 11 N s
339 -2.353853 13 O s 227 2.091480 9 C s
223 -2.049335 9 C s 287 2.016395 11 N py
Vector 197 Occ=0.000000D+00 E= 1.207630D+00
MO Center= -1.3D-01, -3.1D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.363132 9 C s 43 17.039419 2 N s
285 -12.580570 11 N s 223 -10.968346 9 C s
111 -9.949620 5 C s 14 -9.444917 1 O s
200 8.069600 8 C py 230 7.644368 9 C pz
169 -7.038895 7 C s 72 -6.574948 3 O s
Vector 198 Occ=0.000000D+00 E= 1.223105D+00
MO Center= 1.9D-01, 6.7D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.315882 7 C s 227 -15.354386 9 C s
200 -10.492087 8 C py 107 8.769668 5 C s
194 -8.791908 8 C s 72 -7.272455 3 O s
285 7.298445 11 N s 230 -6.781030 9 C pz
199 6.579752 8 C px 14 6.080557 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230228D+00
MO Center= -7.3D-02, 2.1D-01, -2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.717923 9 C s 227 16.135383 9 C s
169 -11.500037 7 C s 194 -10.880662 8 C s
200 10.103928 8 C py 43 8.236431 2 N s
72 -7.173814 3 O s 172 -6.627515 7 C pz
111 -6.579758 5 C s 199 -5.929472 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242665D+00
MO Center= -2.0D-01, -6.9D-02, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.439901 5 C s 136 10.891604 6 C s
109 -10.543883 5 C py 255 9.780996 10 C pz
252 -9.674540 10 C s 253 9.395276 10 C px
72 8.386959 3 O s 165 -7.903483 7 C s
108 7.345724 5 C px 223 -6.493323 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252153D+00
MO Center= 4.0D-01, -4.1D-02, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.713687 7 C s 314 -7.644241 12 O s
107 -6.890808 5 C s 194 6.625319 8 C s
165 -6.478563 7 C s 223 -6.110330 9 C s
343 6.084915 13 O s 136 5.806693 6 C s
227 -4.313499 9 C s 286 4.322898 11 N px
Vector 202 Occ=0.000000D+00 E= 1.254896D+00
MO Center= -3.4D-01, 3.9D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.539291 5 C s 169 -12.834460 7 C s
194 -12.822761 8 C s 252 -8.428082 10 C s
227 8.137451 9 C s 72 7.299455 3 O s
138 7.231067 6 C py 223 7.009194 9 C s
165 6.376555 7 C s 200 6.347984 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289363D+00
MO Center= 2.2D-01, -7.9D-02, 4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.711921 5 C s 43 -9.881835 2 N s
136 -9.670862 6 C s 14 8.746966 1 O s
252 8.506426 10 C s 339 7.698840 13 O s
223 -7.155261 9 C s 10 -6.367297 1 O s
310 -6.219285 12 O s 343 -5.614739 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293429D+00
MO Center= -1.4D-01, -8.8D-02, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -14.119699 5 C s 136 13.505859 6 C s
43 13.391035 2 N s 252 -12.109565 10 C s
14 -11.392415 1 O s 111 -9.644991 5 C s
223 8.724346 9 C s 10 8.350557 1 O s
165 -7.872304 7 C s 41 6.300338 2 N py
Vector 205 Occ=0.000000D+00 E= 1.304257D+00
MO Center= 2.4D-02, 1.4D-01, 3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.300581 7 C s 111 10.634522 5 C s
139 -9.586708 6 C pz 252 -9.170625 10 C s
108 8.231965 5 C px 168 -7.954377 7 C pz
368 -7.395229 14 O s 196 7.354492 8 C py
107 7.218133 5 C s 110 7.097801 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.312509D+00
MO Center= -5.5D-01, 3.2D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.251413 13 O s 314 -1.872604 12 O s
43 -1.669917 2 N s 286 1.650435 11 N px
180 1.288528 7 C dxy 108 -1.212428 5 C px
310 1.108492 12 O s 183 -1.068424 7 C dyz
114 -1.020847 5 C pz 138 0.921929 6 C py
Vector 207 Occ=0.000000D+00 E= 1.318032D+00
MO Center= -1.9D-01, 3.2D-01, -5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.269921 11 N s 43 8.505254 2 N s
111 -8.292975 5 C s 368 6.376298 14 O s
136 5.615885 6 C s 169 5.094047 7 C s
197 -4.990742 8 C pz 165 -4.906298 7 C s
223 -4.730801 9 C s 194 -4.407271 8 C s
Vector 208 Occ=0.000000D+00 E= 1.321913D+00
MO Center= -3.2D-01, 1.1D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.854857 5 C s 252 -19.406645 10 C s
136 -12.770884 6 C s 223 12.725306 9 C s
226 -9.991865 9 C pz 227 9.433044 9 C s
255 -8.767242 10 C pz 254 -8.446205 10 C py
194 7.491363 8 C s 224 -6.300928 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339111D+00
MO Center= -9.6D-01, 3.3D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.413466 6 C s 285 11.722497 11 N s
165 -9.464713 7 C s 252 -8.130975 10 C s
139 7.274275 6 C pz 109 7.000130 5 C py
168 6.822791 7 C pz 43 -6.302659 2 N s
169 6.007678 7 C s 255 -5.857191 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349153D+00
MO Center= -5.0D-01, 2.5D-01, -5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.327256 9 C s 194 -7.963767 8 C s
39 -7.122377 2 N s 169 -6.468444 7 C s
252 -6.239463 10 C s 109 -5.494957 5 C py
196 4.351093 8 C py 219 -4.166721 9 C s
225 4.106296 9 C py 41 -3.930170 2 N py
Vector 211 Occ=0.000000D+00 E= 1.373964D+00
MO Center= -9.8D-01, 1.3D+00, -6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.190180 10 C s 194 18.357158 8 C s
223 -17.708051 9 C s 107 -14.404599 5 C s
227 12.083296 9 C s 165 -11.733786 7 C s
111 -11.382384 5 C s 197 -6.756437 8 C pz
142 -6.306571 6 C py 39 6.120498 2 N s
Vector 212 Occ=0.000000D+00 E= 1.378511D+00
MO Center= 6.5D-02, 2.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.842135 10 C s 165 9.789997 7 C s
111 9.652553 5 C s 107 -8.765418 5 C s
109 7.748620 5 C py 169 -7.715556 7 C s
194 -7.210258 8 C s 195 6.885257 8 C px
225 -6.820091 9 C py 196 -6.776084 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395234D+00
MO Center= 9.2D-02, -6.7D-02, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.548244 8 C s 196 -8.696402 8 C py
223 -8.500545 9 C s 136 7.969661 6 C s
225 -7.848204 9 C py 111 -6.591005 5 C s
252 -6.289958 10 C s 169 6.067295 7 C s
368 5.416676 14 O s 165 -5.378715 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399358D+00
MO Center= 1.7D-02, -2.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.169017 9 C s 196 4.849200 8 C py
225 4.704441 9 C py 194 -4.518983 8 C s
111 3.382424 5 C s 169 -2.878992 7 C s
107 2.785411 5 C s 197 2.304964 8 C pz
168 -2.184465 7 C pz 368 -2.067332 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413145D+00
MO Center= -1.5D-01, -1.6D-01, -3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.407155 7 C s 136 1.394532 6 C s
154 1.219851 6 C dyz 197 -1.170100 8 C pz
122 -1.121299 5 C dxy 137 1.091865 6 C px
151 -1.051732 6 C dxy 107 -1.009386 5 C s
111 -1.001436 5 C s 314 0.987324 12 O s
Vector 216 Occ=0.000000D+00 E= 1.430135D+00
MO Center= 2.3D-01, 8.0D-01, 7.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.046048 7 C s 136 -14.737153 6 C s
194 -11.225004 8 C s 285 9.082032 11 N s
168 -7.264087 7 C pz 196 6.730114 8 C py
139 -6.617987 6 C pz 111 -6.278457 5 C s
225 5.722109 9 C py 227 5.688833 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446681D+00
MO Center= 5.4D-02, 5.0D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.890492 9 C s 136 25.053223 6 C s
252 24.403303 10 C s 165 -21.686819 7 C s
194 20.915068 8 C s 107 -19.702948 5 C s
169 -9.814505 7 C s 167 8.377172 7 C py
109 -7.966663 5 C py 39 -7.825895 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463916D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.622350 8 C s 136 5.568763 6 C s
223 -5.108052 9 C s 252 4.667592 10 C s
165 -4.388808 7 C s 111 4.328662 5 C s
169 -2.669634 7 C s 285 -2.526433 11 N s
39 -2.431141 2 N s 167 1.829886 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475140D+00
MO Center= -5.2D-01, 7.2D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.499970 5 C s 107 9.681469 5 C s
169 -7.821276 7 C s 165 7.170143 7 C s
171 6.442313 7 C py 138 6.059767 6 C py
196 -5.898956 8 C py 109 5.314252 5 C py
168 4.658043 7 C pz 225 -4.639282 9 C py
Vector 220 Occ=0.000000D+00 E= 1.510158D+00
MO Center= 3.5D-01, -3.0D-01, 5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.729744 7 C s 165 -7.848073 7 C s
227 -6.221628 9 C s 136 5.891752 6 C s
194 5.523572 8 C s 111 -5.260099 5 C s
223 -4.833846 9 C s 229 -4.391361 9 C py
107 -4.308374 5 C s 258 4.211049 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513531D+00
MO Center= -2.3D-01, -1.2D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.520953 7 C s 165 -12.145235 7 C s
194 9.915206 8 C s 136 9.519419 6 C s
227 -9.396413 9 C s 223 -8.802656 9 C s
111 -6.300352 5 C s 258 6.041030 10 C py
107 -5.895930 5 C s 225 -5.918397 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534919D+00
MO Center= -5.0D-01, 1.6D-01, -5.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.076836 5 C s 165 -13.975622 7 C s
194 12.213332 8 C s 136 12.039761 6 C s
169 -10.309603 7 C s 252 10.341116 10 C s
227 -9.388563 9 C s 142 7.970930 6 C py
223 -7.332651 9 C s 368 6.399693 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564533D+00
MO Center= -4.0D-01, 2.3D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.159507 5 C s 281 -6.322896 11 N s
107 5.969342 5 C s 194 5.797638 8 C s
223 -5.503670 9 C s 227 -5.224394 9 C s
43 -5.149065 2 N s 368 5.117933 14 O s
197 -4.943470 8 C pz 226 4.862742 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566812D+00
MO Center= -3.3D-01, 2.6D-02, -4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.313694 5 C s 107 5.156957 5 C s
281 -4.422033 11 N s 227 -4.223141 9 C s
43 -3.952988 2 N s 194 3.791420 8 C s
226 3.632448 9 C pz 197 -3.597957 8 C pz
368 3.452362 14 O s 223 -3.120804 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599224D+00
MO Center= -5.6D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.864535 9 C s 107 8.397026 5 C s
136 -6.180361 6 C s 111 6.119654 5 C s
165 4.709541 7 C s 194 -4.710598 8 C s
42 -3.743849 2 N pz 39 -3.390878 2 N s
167 -3.349848 7 C py 43 -3.200424 2 N s
Vector 226 Occ=0.000000D+00 E= 1.614181D+00
MO Center= -2.1D+00, -7.0D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.928690 3 O dxy 87 -0.809982 3 O dzz
84 0.683993 3 O dxz 95 0.576760 4 H px
82 0.503683 3 O dxx 25 0.500039 1 O dxy
42 0.486205 2 N pz 40 -0.458991 2 N px
97 -0.433467 4 H pz 44 0.409326 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637009D+00
MO Center= 1.8D-01, 2.0D-01, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.001680 9 C s 227 -10.758182 9 C s
252 -8.189740 10 C s 200 -6.365351 8 C py
111 5.944969 5 C s 136 -5.885679 6 C s
169 5.420797 7 C s 172 5.214214 7 C pz
39 5.149983 2 N s 110 5.009231 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.647878D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.137955 7 C s 223 13.152723 9 C s
252 -10.363626 10 C s 281 8.965942 11 N s
136 -8.854883 6 C s 197 8.053284 8 C pz
194 -7.671636 8 C s 169 -7.428901 7 C s
368 -6.833854 14 O s 224 -6.299186 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668154D+00
MO Center= -1.8D-01, -3.1D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.827955 11 N s 111 8.943654 5 C s
165 8.456847 7 C s 194 -8.119264 8 C s
224 -7.089417 9 C px 226 -7.082643 9 C pz
197 6.937915 8 C pz 41 -6.717720 2 N py
108 -6.311052 5 C px 109 5.714343 5 C py
Vector 230 Occ=0.000000D+00 E= 1.701740D+00
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.759363 5 C s 252 -8.684500 10 C s
223 7.536470 9 C s 109 -6.587845 5 C py
281 6.234809 11 N s 136 5.421883 6 C s
43 -4.612780 2 N s 169 -4.362849 7 C s
41 3.849824 2 N py 285 -3.611271 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709773D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.516100 13 O s 282 3.266499 11 N px
310 -3.146233 12 O s 284 -2.811588 11 N pz
283 2.024420 11 N py 136 -1.342983 6 C s
165 1.330742 7 C s 224 -1.310020 9 C px
311 1.232315 12 O px 195 1.208338 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733543D+00
MO Center= 7.4D-01, -4.2D-01, 7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.360644 9 C s 281 7.051311 11 N s
39 -5.995507 2 N s 226 -4.845951 9 C pz
110 -4.699520 5 C pz 108 -4.372912 5 C px
194 -4.142434 8 C s 41 -3.670699 2 N py
252 -3.672365 10 C s 240 -3.470845 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752281D+00
MO Center= 9.3D-01, 1.2D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.817331 8 C s 225 -5.507976 9 C py
226 -4.377203 9 C pz 255 -4.309299 10 C pz
196 -4.167369 8 C py 253 -3.510949 10 C px
223 -3.212861 9 C s 165 -2.703869 7 C s
109 2.678672 5 C py 227 -2.521948 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759521D+00
MO Center= 5.8D-01, 1.3D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.342950 8 C s 225 -4.666154 9 C py
226 -4.011247 9 C pz 196 -3.702555 8 C py
255 -3.476824 10 C pz 223 -3.419894 9 C s
165 -3.033331 7 C s 253 -2.672193 10 C px
39 -2.334312 2 N s 169 2.328075 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797324D+00
MO Center= 5.6D-01, -3.7D-01, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.002549 2 N s 252 11.875982 10 C s
107 -9.319245 5 C s 223 -7.753736 9 C s
194 7.353021 8 C s 197 -6.616197 8 C pz
226 6.609353 9 C pz 109 6.572116 5 C py
224 6.592100 9 C px 285 -5.725479 11 N s
Vector 236 Occ=0.000000D+00 E= 1.800415D+00
MO Center= -3.3D-01, 3.1D-02, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.410118 11 N s 223 10.219431 9 C s
252 -9.447382 10 C s 39 -6.880903 2 N s
285 -6.841658 11 N s 224 -6.151649 9 C px
226 -5.810515 9 C pz 109 -5.635374 5 C py
194 -4.448696 8 C s 225 4.250474 9 C py
Vector 237 Occ=0.000000D+00 E= 1.836971D+00
MO Center= 1.1D-01, -1.4D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -13.632186 10 C s 39 13.511352 2 N s
225 -10.152110 9 C py 255 -8.423684 10 C pz
226 -7.184327 9 C pz 223 7.115572 9 C s
110 6.936988 5 C pz 109 6.690426 5 C py
253 -5.076832 10 C px 42 4.830022 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847285D+00
MO Center= -5.6D-02, 1.1D-01, -7.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.340364 2 N s 285 6.374779 11 N s
252 -5.904318 10 C s 165 5.026346 7 C s
136 -4.531789 6 C s 110 4.363594 5 C pz
227 -3.876122 9 C s 197 3.018233 8 C pz
368 -2.927222 14 O s 108 2.808482 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887734D+00
MO Center= 3.1D-02, 6.7D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.698220 10 C s 136 8.314813 6 C s
165 -7.911574 7 C s 107 -7.802188 5 C s
223 -7.368148 9 C s 39 4.218272 2 N s
197 -3.958605 8 C pz 194 3.718455 8 C s
254 3.329377 10 C py 368 3.280780 14 O s
Vector 240 Occ=0.000000D+00 E= 1.908623D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.927471 5 C dxy 53 0.921214 2 N dxx
86 0.843245 3 O dyz 58 -0.763351 2 N dzz
83 -0.678240 3 O dxy 82 0.630917 3 O dxx
123 0.602021 5 C dxz 69 0.589629 3 O px
151 0.549284 6 C dxy 125 -0.524808 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.919076D+00
MO Center= -9.5D-01, -8.6D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.177476 2 N s 111 9.059509 5 C s
107 -7.560748 5 C s 252 6.425121 10 C s
169 -4.870515 7 C s 136 4.809630 6 C s
122 4.315617 5 C dxy 35 -3.961262 2 N s
226 3.950099 9 C pz 138 -3.468575 6 C py
Vector 242 Occ=0.000000D+00 E= 1.951763D+00
MO Center= 8.5D-01, 4.0D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.912656 10 C s 295 -0.912093 11 N dxx
213 0.838935 8 C dzz 299 -0.838995 11 N dyz
326 -0.755562 12 O dxz 111 0.749412 5 C s
355 0.690121 13 O dxz 383 -0.691077 14 O dxy
387 0.677521 14 O dzz 369 0.652100 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990426D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.193001 7 C s 252 -8.104807 10 C s
136 -7.729676 6 C s 107 7.036212 5 C s
223 5.993516 9 C s 281 -5.997473 11 N s
211 -4.308761 8 C dyy 190 -4.183077 8 C s
219 4.133826 9 C s 197 4.067726 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057168D+00
MO Center= -6.9D-01, -2.8D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.948038 2 N s 111 7.412274 5 C s
252 -7.444225 10 C s 68 -4.673813 3 O s
110 4.182086 5 C pz 43 -3.798753 2 N s
41 3.617259 2 N py 281 -3.591071 11 N s
108 3.462067 5 C px 223 3.438645 9 C s
Vector 245 Occ=0.000000D+00 E= 2.078624D+00
MO Center= -1.2D+00, -9.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.509468 2 N dxy 25 1.349714 1 O dxy
57 -1.121108 2 N dyz 125 0.882584 5 C dyz
28 -0.816743 1 O dyz 121 0.808790 5 C dxx
11 0.738075 1 O px 26 0.694503 1 O dxz
55 0.694299 2 N dxz 56 0.632149 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082705D+00
MO Center= 2.0D-01, -8.2D-02, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.059245 10 C dyy 409 -4.979660 17 H s
169 4.025136 7 C s 126 -3.711983 5 C dzz
248 3.363811 10 C s 103 -2.873753 5 C s
125 -2.868624 5 C dyz 111 -2.853950 5 C s
123 -2.849576 5 C dxz 42 2.496295 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115123D+00
MO Center= -5.2D-01, 4.4D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.178759 15 H s 223 6.431986 9 C s
132 -6.340557 6 C s 182 5.737832 7 C dyy
281 5.535742 11 N s 399 -5.556608 16 H s
152 -5.444899 6 C dxz 150 -4.795181 6 C dxx
161 4.818985 7 C s 151 4.692051 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148536D+00
MO Center= 1.1D+00, -6.4D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.531804 11 N dyz 325 -1.202455 12 O dxy
296 -1.177183 11 N dxy 237 1.168267 9 C dxx
295 1.146927 11 N dxx 339 -1.077723 13 O s
241 1.035313 9 C dyz 310 1.036131 12 O s
209 -1.028291 8 C dxy 267 0.874286 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.176798D+00
MO Center= 1.5D+00, -6.5D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.291924 11 N dxy 326 1.213438 12 O dxz
297 1.122085 11 N dxz 300 -1.092849 11 N dzz
209 -0.952284 8 C dxy 325 0.923397 12 O dxy
241 0.898648 9 C dyz 295 0.843994 11 N dxx
238 -0.807882 9 C dxy 356 0.783755 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199025D+00
MO Center= 6.2D-01, -4.9D-01, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.929811 11 N s 285 4.157457 11 N s
295 -3.674322 11 N dxx 89 -3.559418 4 H s
252 3.545027 10 C s 228 -3.276263 9 C px
230 -3.226773 9 C pz 298 -3.241349 11 N dyy
277 -3.205470 11 N s 300 -3.096521 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.201997D+00
MO Center= 2.8D-01, -1.5D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.108744 2 N s 252 -7.158680 10 C s
111 6.448672 5 C s 409 -5.133112 17 H s
223 5.033275 9 C s 110 4.725687 5 C pz
269 4.502999 10 C dyy 125 -4.135511 5 C dyz
43 -4.084587 2 N s 108 3.602372 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234251D+00
MO Center= -1.1D+00, 3.2D-02, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.757480 3 O s 89 -6.648451 4 H s
39 -6.284455 2 N s 285 -3.911546 11 N s
194 -3.264009 8 C s 70 -3.181488 3 O py
107 3.146421 5 C s 225 3.111684 9 C py
227 3.076287 9 C s 409 -2.961758 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343171D+00
MO Center= -9.0D-01, 2.8D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.775618 3 O s 111 8.214845 5 C s
252 7.705686 10 C s 165 -7.095965 7 C s
389 6.936244 15 H s 399 -6.761143 16 H s
182 6.655434 7 C dyy 72 -5.527207 3 O s
152 -4.716046 6 C dxz 169 -4.548166 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407833D+00
MO Center= -7.5D-01, -5.3D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.595086 5 C s 136 -7.071103 6 C s
227 -7.017139 9 C s 39 6.894452 2 N s
10 -6.775666 1 O s 109 6.177085 5 C py
41 -5.789936 2 N py 165 5.240640 7 C s
154 -4.051894 6 C dyz 399 3.940384 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427680D+00
MO Center= -3.9D-02, -1.0D+00, 3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.046992 5 C s 10 6.893565 1 O s
339 5.551544 13 O s 169 -4.190593 7 C s
41 3.846166 2 N py 227 -3.800461 9 C s
12 3.236046 1 O py 252 -3.155984 10 C s
43 3.139653 2 N s 284 -3.142550 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.432999D+00
MO Center= 1.2D+00, -6.4D-01, 4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.477207 12 O s 111 6.155771 5 C s
10 4.695599 1 O s 282 -4.711509 11 N px
227 -3.661411 9 C s 311 -3.556198 12 O px
339 -2.962083 13 O s 41 2.637861 2 N py
169 -2.545874 7 C s 252 -2.382552 10 C s
Vector 257 Occ=0.000000D+00 E= 2.498199D+00
MO Center= -3.4D-01, 2.9D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.364694 9 C s 212 3.558790 8 C dyz
136 -3.192208 6 C s 125 -3.027253 5 C dyz
248 -2.885796 10 C s 154 -2.667680 6 C dyz
165 2.572517 7 C s 368 -2.568613 14 O s
227 -2.516847 9 C s 123 2.275272 5 C dxz
Vector 258 Occ=0.000000D+00 E= 2.512154D+00
MO Center= 3.6D-01, 4.6D-01, 7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.091122 14 O s 136 -5.311404 6 C s
107 4.996015 5 C s 169 -5.002864 7 C s
194 -4.395229 8 C s 389 -4.059351 15 H s
154 -4.008542 6 C dyz 165 3.747186 7 C s
399 3.558503 16 H s 111 3.466929 5 C s
Vector 259 Occ=0.000000D+00 E= 2.520665D+00
MO Center= 2.5D-01, -4.9D-01, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.563341 11 N s 223 -6.834836 9 C s
111 -5.212271 5 C s 310 5.175088 12 O s
339 5.153616 13 O s 136 5.050959 6 C s
169 4.978310 7 C s 368 4.486457 14 O s
165 -4.371619 7 C s 230 -4.134278 9 C pz
Vector 260 Occ=0.000000D+00 E= 2.535340D+00
MO Center= 1.6D-01, 3.1D-01, 5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.097025 13 O s 310 -3.016208 12 O s
282 2.768401 11 N px 165 -2.336512 7 C s
169 2.342834 7 C s 284 -2.271431 11 N pz
368 1.829026 14 O s 111 -1.756868 5 C s
197 -1.680674 8 C pz 342 -1.666999 13 O pz
Vector 261 Occ=0.000000D+00 E= 2.539456D+00
MO Center= 1.5D-01, 9.4D-01, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.196862 7 C s 165 7.112151 7 C s
368 -6.679238 14 O s 197 5.154227 8 C pz
281 4.798535 11 N s 111 4.560804 5 C s
223 3.720692 9 C s 136 -3.657687 6 C s
182 -3.614025 7 C dyy 210 3.561321 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.576421D+00
MO Center= 4.3D-01, -2.7D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.758274 11 N s 368 -5.705573 14 O s
409 4.005046 17 H s 230 -3.935874 9 C pz
223 3.846876 9 C s 228 -3.665227 9 C px
190 3.507971 8 C s 339 3.361392 13 O s
269 -3.212495 10 C dyy 197 2.990234 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590163D+00
MO Center= 6.0D-01, -7.8D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.004045 5 C s 223 -8.107253 9 C s
252 7.493413 10 C s 285 -6.405093 11 N s
169 -5.174722 7 C s 269 -4.526497 10 C dyy
409 4.170032 17 H s 39 -3.547529 2 N s
123 3.556436 5 C dxz 248 -3.380617 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652812D+00
MO Center= -1.7D+00, 1.4D-01, -2.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.376822 3 O s 136 -7.190410 6 C s
43 7.052832 2 N s 39 6.316244 2 N s
165 6.084924 7 C s 227 6.047108 9 C s
223 5.675913 9 C s 399 5.132089 16 H s
182 -4.486773 7 C dyy 252 -3.693449 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700922D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832446 7 C px 104 -0.708616 5 C px
164 -0.627923 7 C pz 158 -0.619009 7 C px
133 0.589171 6 C px 106 0.539077 5 C pz
100 0.494620 5 C px 160 0.465980 7 C pz
135 -0.453954 6 C pz 129 -0.447147 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730484D+00
MO Center= -6.5D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.890032 6 C px 314 0.830332 12 O s
310 0.758905 12 O s 249 -0.726718 10 C px
135 -0.671279 6 C pz 129 -0.627277 6 C px
339 -0.610642 13 O s 282 -0.581207 11 N px
104 0.564359 5 C px 251 0.554477 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774537D+00
MO Center= 7.7D-02, 3.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.937685 8 C px 343 0.713672 13 O s
193 -0.707794 8 C pz 104 -0.676304 5 C px
187 -0.629394 8 C px 112 0.610433 5 C px
220 0.607471 9 C px 249 -0.586844 10 C px
257 -0.512423 10 C px 228 0.506501 9 C px
Vector 268 Occ=0.000000D+00 E= 2.826928D+00
MO Center= 3.7D-01, 4.2D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.691107 12 O s 343 -1.343288 13 O s
286 -1.313036 11 N px 288 1.078240 11 N pz
220 -0.893304 9 C px 39 -0.793927 2 N s
191 0.756065 8 C px 287 -0.686446 11 N py
222 0.672139 9 C pz 339 0.670248 13 O s
Vector 269 Occ=0.000000D+00 E= 2.841370D+00
MO Center= -8.1D-01, 9.6D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.540315 2 N s 227 -6.086283 9 C s
389 -4.741634 15 H s 111 4.148308 5 C s
110 3.780025 5 C pz 136 -3.268058 6 C s
223 -3.230229 9 C s 196 -2.883671 8 C py
194 2.805163 8 C s 200 -2.754389 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904198D+00
MO Center= -8.0D-02, 2.0D-01, 3.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.491474 10 C s 227 7.415858 9 C s
223 -5.476895 9 C s 254 5.313999 10 C py
14 -4.995696 1 O s 409 4.376334 17 H s
169 -4.306635 7 C s 165 4.187702 7 C s
200 4.175808 8 C py 45 -3.691047 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914552D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.638149 7 C s 252 7.038226 10 C s
39 -5.696259 2 N s 111 -4.365741 5 C s
110 -4.120945 5 C pz 399 3.902673 16 H s
254 3.500003 10 C py 167 -3.024996 7 C py
227 -2.890804 9 C s 72 -2.731442 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977410D+00
MO Center= -2.4D-01, 5.3D-01, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.000331 12 O s 339 0.999833 13 O s
282 0.913128 11 N px 343 0.766411 13 O s
284 -0.695130 11 N pz 220 -0.609801 9 C px
314 -0.607795 12 O s 133 0.598167 6 C px
162 -0.599661 7 C px 249 0.588072 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983967D+00
MO Center= -3.8D-01, 8.4D-01, -4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.428854 12 O s 111 0.738474 5 C s
227 -0.695836 9 C s 285 -0.684714 11 N s
343 -0.632257 13 O s 288 0.568533 11 N pz
282 -0.534294 11 N px 286 -0.527847 11 N px
287 -0.466253 11 N py 145 0.458496 6 C dxy
Vector 274 Occ=0.000000D+00 E= 3.053350D+00
MO Center= -3.1D-01, 6.7D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.517969 2 N s 72 -4.559235 3 O s
68 4.532263 3 O s 169 4.153660 7 C s
111 -4.046309 5 C s 165 -3.714080 7 C s
136 2.598059 6 C s 310 -2.032647 12 O s
14 -1.972813 1 O s 339 -1.934635 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071902D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.148463 13 O s 314 -1.502172 12 O s
286 1.192898 11 N px 339 -1.188433 13 O s
111 1.009720 5 C s 310 0.842841 12 O s
288 -0.801091 11 N pz 220 0.702158 9 C px
224 -0.616909 9 C px 222 -0.590089 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105857D+00
MO Center= -5.4D-01, 3.4D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.181040 2 N s 72 -4.913761 3 O s
68 4.391894 3 O s 14 -4.339534 1 O s
111 -3.979393 5 C s 368 3.401881 14 O s
10 3.135221 1 O s 107 3.132430 5 C s
285 -3.126478 11 N s 194 2.545498 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135490D+00
MO Center= -4.2D-01, -1.1D+00, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.839026 1 O s 227 -11.121963 9 C s
10 -10.159539 1 O s 45 6.922457 2 N py
43 -6.849108 2 N s 72 -6.661225 3 O s
68 5.294164 3 O s 111 5.320166 5 C s
169 5.291884 7 C s 200 -5.011548 8 C py
Vector 278 Occ=0.000000D+00 E= 3.142848D+00
MO Center= 8.5D-02, -6.8D-01, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.037724 5 C s 227 -8.968770 9 C s
72 8.193331 3 O s 68 -7.048828 3 O s
339 -6.850624 13 O s 285 -6.776414 11 N s
343 6.602351 13 O s 14 -6.474699 1 O s
169 -5.274244 7 C s 10 4.934830 1 O s
Vector 279 Occ=0.000000D+00 E= 3.145820D+00
MO Center= 2.1D+00, -9.3D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.448482 12 O s 343 -10.472731 13 O s
310 -9.736014 12 O s 339 7.425957 13 O s
286 -6.282576 11 N px 288 4.359182 11 N pz
287 -2.845278 11 N py 324 2.458666 12 O dxx
327 2.428299 12 O dyy 329 2.418982 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176032D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.026611 14 O s 252 13.830210 10 C s
165 -13.422036 7 C s 223 -12.666313 9 C s
136 9.585524 6 C s 197 -7.128580 8 C pz
107 -6.843813 5 C s 194 6.786208 8 C s
254 5.462437 10 C py 111 5.316065 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199654D+00
MO Center= -3.2D-01, 7.3D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.293317 9 C s 43 5.369413 2 N s
136 -4.520325 6 C s 72 -3.754321 3 O s
111 -3.204159 5 C s 169 2.841301 7 C s
254 -2.424163 10 C py 165 -2.307220 7 C s
110 2.212197 5 C pz 39 2.067739 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207005D+00
MO Center= -1.5D-01, 2.0D-01, -8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.689043 13 O s 310 1.562688 12 O s
343 0.896199 13 O s 261 0.768013 10 C dxy
314 -0.769895 12 O s 252 -0.758404 10 C s
282 -0.709498 11 N px 267 -0.605491 10 C dxy
226 -0.554409 9 C pz 165 0.472995 7 C s
Vector 283 Occ=0.000000D+00 E= 3.225277D+00
MO Center= -3.7D-01, 2.2D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.399943 1 O s 169 -5.166759 7 C s
111 4.712898 5 C s 43 -3.736989 2 N s
10 -3.692983 1 O s 45 3.268563 2 N py
223 -2.644483 9 C s 230 2.641310 9 C pz
227 2.599919 9 C s 368 2.595814 14 O s
Vector 284 Occ=0.000000D+00 E= 3.231185D+00
MO Center= -8.0D-02, 4.7D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.484991 2 N s 111 -5.458239 5 C s
285 5.256368 11 N s 252 -4.695854 10 C s
368 4.409379 14 O s 223 -4.233443 9 C s
169 4.033997 7 C s 14 -3.758505 1 O s
39 3.180495 2 N s 194 2.971214 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233838D+00
MO Center= -1.5D-01, 4.7D-01, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.450337 5 C s 43 -5.185014 2 N s
169 -4.215427 7 C s 285 -4.191232 11 N s
223 3.651286 9 C s 368 -3.584816 14 O s
14 3.241381 1 O s 252 3.246743 10 C s
310 -3.050714 12 O s 10 -2.592733 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252949D+00
MO Center= -5.8D-01, 5.3D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.560748 5 C s 227 -8.084854 9 C s
169 -7.440210 7 C s 43 -5.837207 2 N s
72 4.936398 3 O s 142 4.817845 6 C py
194 4.836179 8 C s 68 -4.752172 3 O s
39 3.754373 2 N s 172 3.377881 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277424D+00
MO Center= -3.4D-01, 9.8D-01, 9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.311229 14 O s 136 1.871511 6 C s
223 -1.759696 9 C s 165 -1.682512 7 C s
39 1.541941 2 N s 197 -1.420099 8 C pz
43 -1.323920 2 N s 167 1.261539 7 C py
252 1.248199 10 C s 310 1.081514 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278215D+00
MO Center= -4.1D-01, 8.0D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.454446 14 O s 136 3.949006 6 C s
223 -3.625650 9 C s 165 -3.601618 7 C s
39 3.286911 2 N s 252 2.924552 10 C s
43 -2.873811 2 N s 197 -2.787688 8 C pz
167 2.625564 7 C py 72 2.261996 3 O s
Vector 289 Occ=0.000000D+00 E= 3.339453D+00
MO Center= -1.3D-01, 5.6D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.770566 6 C s 227 8.800303 9 C s
169 -7.833928 7 C s 252 -6.891758 10 C s
109 -4.947217 5 C py 200 4.461745 8 C py
229 4.177161 9 C py 167 4.137033 7 C py
138 -4.104141 6 C py 254 -3.799770 10 C py
Vector 290 Occ=0.000000D+00 E= 3.358045D+00
MO Center= -1.2D-01, 5.8D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.880156 5 C s 194 -6.212449 8 C s
136 -5.913917 6 C s 252 -5.618142 10 C s
223 4.568731 9 C s 165 4.272336 7 C s
254 -3.678109 10 C py 197 2.966327 8 C pz
167 -2.858684 7 C py 285 2.697399 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358507D+00
MO Center= -9.4D-02, 5.4D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 10.235516 5 C s 136 -7.083610 6 C s
194 -7.082861 8 C s 252 -6.190602 10 C s
165 5.020919 7 C s 223 4.993012 9 C s
254 -3.729627 10 C py 167 -3.357161 7 C py
285 3.226910 11 N s 197 2.882892 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.391274D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.440695 5 C s 227 -6.123252 9 C s
111 5.267894 5 C s 252 -5.168232 10 C s
165 4.846063 7 C s 109 -4.245413 5 C py
43 -3.914424 2 N s 108 3.279933 5 C px
255 3.252742 10 C pz 253 3.119196 10 C px
Vector 293 Occ=0.000000D+00 E= 3.406956D+00
MO Center= -8.4D-02, 7.6D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.139303 8 C s 136 5.284838 6 C s
227 4.447336 9 C s 107 -3.672152 5 C s
109 -3.645114 5 C py 165 -3.467084 7 C s
138 -3.035498 6 C py 111 -2.967679 5 C s
230 2.678123 9 C pz 399 -2.476342 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411668D+00
MO Center= -1.1D-01, 9.1D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.699312 13 O s 310 1.578315 12 O s
194 1.247303 8 C s 136 0.823305 6 C s
282 -0.753002 11 N px 213 -0.744223 8 C dzz
122 -0.727904 5 C dxy 284 0.706341 11 N pz
209 -0.689402 8 C dxy 206 -0.681642 8 C dyz
Vector 295 Occ=0.000000D+00 E= 3.418488D+00
MO Center= -1.7D-01, 4.2D-01, 4.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.154905 12 O s 339 -2.051207 13 O s
314 -1.046529 12 O s 282 -1.031934 11 N px
343 0.962414 13 O s 209 -0.846996 8 C dxy
194 0.841593 8 C s 136 0.837208 6 C s
284 0.811437 11 N pz 238 -0.798927 9 C dxy
Vector 296 Occ=0.000000D+00 E= 3.429643D+00
MO Center= -4.5D-01, 9.3D-01, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.176213 7 C s 223 4.557795 9 C s
252 -4.571256 10 C s 194 -4.396277 8 C s
136 -4.345050 6 C s 167 -3.767907 7 C py
139 -3.327198 6 C pz 197 3.322174 8 C pz
39 2.892354 2 N s 110 2.460113 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.484982D+00
MO Center= -8.0D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.100806 6 C s 165 -7.911613 7 C s
107 -7.694360 5 C s 223 -7.278185 9 C s
252 6.987368 10 C s 111 -5.557869 5 C s
109 -5.229140 5 C py 254 4.464122 10 C py
43 -4.408948 2 N s 110 -3.920646 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488102D+00
MO Center= -2.0D-01, 5.3D-01, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.019057 6 C s 310 -1.462794 12 O s
339 1.394996 13 O s 223 -1.193394 9 C s
165 -1.074344 7 C s 107 -1.035940 5 C s
241 1.020515 9 C dyz 109 -0.921356 5 C py
169 0.879699 7 C s 252 0.858540 10 C s
Vector 299 Occ=0.000000D+00 E= 3.499054D+00
MO Center= -4.0D-01, 6.7D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.189021 12 O s 339 -2.097287 13 O s
282 -1.455427 11 N px 154 -1.017840 6 C dyz
284 1.021305 11 N pz 314 -1.021329 12 O s
343 0.886801 13 O s 122 0.849727 5 C dxy
123 0.723303 5 C dxz 151 0.696232 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.512737D+00
MO Center= -4.6D-01, 5.7D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.873658 7 C s 227 -7.815556 9 C s
200 -4.421090 8 C py 229 -4.288972 9 C py
136 3.982303 6 C s 41 3.418248 2 N py
224 3.344271 9 C px 125 3.224634 5 C dyz
226 3.196077 9 C pz 154 3.124798 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553667D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.189971 9 C s 194 7.833309 8 C s
165 -6.003758 7 C s 43 -4.217759 2 N s
252 4.165473 10 C s 197 -3.122252 8 C pz
255 2.900084 10 C pz 389 2.664672 15 H s
227 -2.621099 9 C s 107 2.568768 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569545D+00
MO Center= -1.3D-02, 2.7D-02, 8.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.244292 12 O s 343 -1.187809 13 O s
241 1.036622 9 C dyz 237 0.994108 9 C dxx
267 0.941407 10 C dxy 213 0.757634 8 C dzz
242 -0.711013 9 C dzz 231 -0.684387 9 C dxx
209 -0.675677 8 C dxy 235 -0.667638 9 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579465D+00
MO Center= -1.5D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.941257 10 C s 223 -8.621345 9 C s
107 -8.293321 5 C s 136 5.378309 6 C s
194 5.344805 8 C s 165 -4.780376 7 C s
196 -4.298036 8 C py 254 4.093121 10 C py
169 4.066892 7 C s 399 -3.625351 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608270D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.900010 4 H px 94 -0.680189 4 H pz
95 -0.520296 4 H px 228 0.415660 9 C px
97 0.394399 4 H pz 93 0.379616 4 H py
230 -0.311988 9 C pz 286 -0.298249 11 N px
199 -0.289147 8 C px 267 -0.268888 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614522D+00
MO Center= -2.4D-01, 5.4D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.079619 8 C s 266 -0.988253 10 C dxx
238 -0.929635 9 C dxy 125 -0.915862 5 C dyz
184 -0.880860 7 C dzz 242 0.866713 9 C dzz
225 -0.858792 9 C py 209 -0.796973 8 C dxy
212 0.788481 8 C dyz 151 0.776747 6 C dxy
Vector 306 Occ=0.000000D+00 E= 3.622569D+00
MO Center= 1.8D-01, 2.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.594057 8 C s 225 -6.410546 9 C py
165 -4.808216 7 C s 223 -4.620531 9 C s
196 -3.808283 8 C py 136 3.558283 6 C s
197 -3.104347 8 C pz 254 2.952311 10 C py
409 2.922532 17 H s 248 -2.768233 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668730D+00
MO Center= -2.0D-01, 3.8D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.910757 11 N s 111 -4.329882 5 C s
223 -3.185985 9 C s 252 2.970207 10 C s
110 -2.805785 5 C pz 107 -2.570291 5 C s
138 -2.506775 6 C py 270 -2.393765 10 C dyz
219 2.327664 9 C s 225 2.145783 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710863D+00
MO Center= -1.1D+00, -3.2D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.151844 2 N px 112 -1.069898 5 C px
38 -0.872001 2 N pz 32 -0.841585 2 N px
114 0.843591 5 C pz 339 0.827417 13 O s
267 -0.822097 10 C dxy 343 -0.814668 13 O s
44 0.787459 2 N px 286 -0.736371 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744176D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.451539 10 C s 125 -2.886889 5 C dyz
138 -2.773774 6 C py 41 -2.479207 2 N py
165 -2.309836 7 C s 107 -2.292500 5 C s
180 2.218161 7 C dxy 197 -2.166173 8 C pz
270 2.061164 10 C dyz 110 -2.010665 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804402D+00
MO Center= -2.8D-01, 6.7D-01, -6.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.011065 8 C s 223 17.472112 9 C s
107 17.352422 5 C s 136 -14.806163 6 C s
165 14.347476 7 C s 252 -14.034569 10 C s
167 -6.651277 7 C py 154 6.254005 6 C dyz
254 -6.124559 10 C py 197 5.995617 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833666D+00
MO Center= -1.3D+00, 2.1D-01, -1.7D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.681527 7 C s 252 -7.419861 10 C s
136 -5.827606 6 C s 43 5.106947 2 N s
223 5.020336 9 C s 39 3.784634 2 N s
72 -2.992804 3 O s 194 -2.956298 8 C s
226 -2.919745 9 C pz 14 -2.748480 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843119D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.679851 15 H px 395 -0.578674 15 H px
402 0.551629 16 H px 394 -0.501886 15 H pz
397 0.442711 15 H pz 405 -0.443921 16 H px
404 -0.419654 16 H pz 150 -0.401766 6 C dxx
310 -0.392850 12 O s 339 0.394686 13 O s
Vector 313 Occ=0.000000D+00 E= 3.865881D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856677 17 H px 415 -0.792808 17 H px
314 -0.696790 12 O s 267 -0.687305 10 C dxy
414 -0.645256 17 H pz 339 0.609651 13 O s
417 0.592343 17 H pz 261 0.578658 10 C dxy
286 0.571136 11 N px 228 -0.561210 9 C px
Vector 314 Occ=0.000000D+00 E= 3.897219D+00
MO Center= -1.0D+00, 2.2D+00, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.696171 12 O s 343 -0.688994 13 O s
402 -0.667902 16 H px 405 0.617013 16 H px
392 0.557978 15 H px 395 -0.529887 15 H px
404 0.510796 16 H pz 180 -0.489672 7 C dxy
407 -0.477976 16 H pz 286 -0.460875 11 N px
Vector 315 Occ=0.000000D+00 E= 3.900848D+00
MO Center= -4.8D-01, 4.9D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.758078 7 C s 252 -6.477806 10 C s
194 -5.778546 8 C s 223 5.684844 9 C s
136 -5.230701 6 C s 107 5.139335 5 C s
254 -2.785778 10 C py 285 2.346728 11 N s
226 -2.204487 9 C pz 210 -2.045482 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922172D+00
MO Center= -2.7D-01, 2.9D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.909184 10 C s 169 3.936837 7 C s
223 -3.783166 9 C s 136 -3.666373 6 C s
269 -3.527264 10 C dyy 409 3.300552 17 H s
109 3.044730 5 C py 248 -2.936361 10 C s
41 -2.884816 2 N py 132 2.822571 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954070D+00
MO Center= -5.7D-01, 6.8D-01, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.867599 6 C s 223 -4.501417 9 C s
389 4.271235 15 H s 132 -3.197831 6 C s
43 -3.055272 2 N s 154 2.788749 6 C dyz
151 2.749132 6 C dxy 125 2.404658 5 C dyz
150 -2.222455 6 C dxx 165 -2.105510 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982815D+00
MO Center= -7.3D-01, -2.1D-02, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.068049 7 C s 136 -3.961880 6 C s
111 3.779063 5 C s 43 -3.387970 2 N s
165 3.361175 7 C s 399 2.517955 16 H s
182 -2.181661 7 C dyy 161 -2.083968 7 C s
107 2.052846 5 C s 125 1.848935 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019185D+00
MO Center= -4.2D-01, 1.5D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.316264 10 C s 107 8.813025 5 C s
136 -7.672967 6 C s 165 5.940305 7 C s
223 5.236646 9 C s 227 4.179589 9 C s
226 -4.035158 9 C pz 111 -3.504382 5 C s
248 3.287796 10 C s 103 -3.228830 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028175D+00
MO Center= -5.1D-01, 7.0D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.529828 7 C s 136 -9.333522 6 C s
194 -6.629528 8 C s 107 6.089509 5 C s
182 -5.043670 7 C dyy 223 4.937070 9 C s
399 4.946026 16 H s 161 -4.418005 7 C s
389 -4.106826 15 H s 132 3.853045 6 C s
Vector 321 Occ=0.000000D+00 E= 4.068242D+00
MO Center= -9.5D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.901297 5 C s 252 -2.677479 10 C s
111 -2.230495 5 C s 136 -2.091914 6 C s
255 2.056229 10 C pz 126 -1.755903 5 C dzz
253 1.712209 10 C px 90 1.626444 4 H s
114 -1.562602 5 C pz 10 1.550651 1 O s
Vector 322 Occ=0.000000D+00 E= 4.091732D+00
MO Center= -4.9D-02, 4.7D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.679345 10 C s 269 -4.059714 10 C dyy
248 -3.733532 10 C s 409 3.520879 17 H s
111 2.675283 5 C s 161 2.635911 7 C s
132 -2.394786 6 C s 169 -2.373037 7 C s
194 2.252960 8 C s 239 2.189824 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117059D+00
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.561540 7 C s 39 4.532892 2 N s
136 -4.502275 6 C s 194 -4.390597 8 C s
248 3.798319 10 C s 132 3.525345 6 C s
409 -3.458344 17 H s 190 3.416030 8 C s
103 -3.137643 5 C s 161 -3.110682 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166882D+00
MO Center= 7.2D-02, 2.9D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.488662 9 C s 252 -5.027240 10 C s
165 -4.371196 7 C s 227 -4.338245 9 C s
154 -3.797303 6 C dyz 389 -3.493019 15 H s
169 3.467920 7 C s 399 3.324076 16 H s
136 3.267514 6 C s 151 -3.082087 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193770D+00
MO Center= 1.0D-01, 3.9D-01, 3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -3.998739 7 C s 168 3.787603 7 C pz
107 3.744143 5 C s 139 3.603365 6 C pz
196 -3.162408 8 C py 138 3.023842 6 C py
109 2.822183 5 C py 166 2.437264 7 C px
108 -2.325107 5 C px 39 -2.108636 2 N s
Vector 326 Occ=0.000000D+00 E= 4.194929D+00
MO Center= 4.3D-01, 1.1D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.108548 7 C s 168 -3.591535 7 C pz
139 -3.325791 6 C pz 107 -2.935487 5 C s
196 2.857355 8 C py 138 -2.572680 6 C py
109 -2.449541 5 C py 108 2.225047 5 C px
136 -2.105749 6 C s 166 -2.062502 7 C px
Vector 327 Occ=0.000000D+00 E= 4.232162D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.066122 5 C s 169 -5.834383 7 C s
136 5.124930 6 C s 107 -4.250832 5 C s
125 -3.808400 5 C dyz 122 -3.358463 5 C dxy
109 -3.068868 5 C py 154 -2.690770 6 C dyz
399 -2.499265 16 H s 138 -2.216163 6 C py
Vector 328 Occ=0.000000D+00 E= 4.350729D+00
MO Center= -3.8D-01, -3.5D-01, -7.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.940575 10 C pz 109 5.781792 5 C py
225 -4.975437 9 C py 138 4.932993 6 C py
253 -4.873007 10 C px 226 -4.820921 9 C pz
169 4.490619 7 C s 139 4.303216 6 C pz
168 4.304174 7 C pz 196 -4.078486 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365480D+00
MO Center= -7.2D-02, 6.2D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.453843 9 C dyz 223 -6.714466 9 C s
194 6.389531 8 C s 132 -5.067140 6 C s
209 5.061479 8 C dxy 268 -4.959060 10 C dxz
252 4.718725 10 C s 136 4.600633 6 C s
122 -4.558957 5 C dxy 181 4.562144 7 C dxz
Vector 330 Occ=0.000000D+00 E= 4.468616D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.851681 10 C s 409 -4.093249 17 H s
389 3.669531 15 H s 165 -3.093674 7 C s
269 2.849530 10 C dyy 107 -2.801023 5 C s
194 2.706181 8 C s 111 -2.516760 5 C s
227 2.480431 9 C s 241 2.460572 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592275D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.473805 16 H s 389 4.280130 15 H s
182 3.607597 7 C dyy 107 -2.999385 5 C s
151 2.941019 6 C dxy 152 -2.930687 6 C dxz
165 2.755140 7 C s 111 -2.541375 5 C s
252 -2.515098 10 C s 154 2.460604 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692903D+00
MO Center= 5.0D-01, -8.8D-02, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.426049 5 C s 409 -3.340475 17 H s
269 3.040876 10 C dyy 227 -2.758253 9 C s
239 -2.069967 9 C dxz 285 2.037123 11 N s
103 -1.975784 5 C s 241 1.774548 9 C dyz
126 -1.631351 5 C dzz 252 1.560752 10 C s
Vector 333 Occ=0.000000D+00 E= 4.705064D+00
MO Center= 9.0D-01, -3.5D-01, 9.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.425904 5 C s 227 -2.059801 9 C s
409 -1.883124 17 H s 269 1.789500 10 C dyy
169 -1.748539 7 C s 103 -1.362672 5 C s
296 -1.335533 11 N dxy 252 1.296845 10 C s
238 1.243050 9 C dxy 223 -1.233400 9 C s
Vector 334 Occ=0.000000D+00 E= 4.720100D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.908422 2 N dxx 51 0.907997 2 N dyz
57 -0.797238 2 N dyz 53 -0.758431 2 N dxx
52 -0.592401 2 N dzz 122 -0.561690 5 C dxy
125 0.469202 5 C dyz 58 0.465041 2 N dzz
69 -0.455522 3 O px 48 -0.381519 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.727188D+00
MO Center= 1.1D+00, -6.7D-01, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.247402 11 N s 223 4.467283 9 C s
252 -3.570517 10 C s 194 -3.138358 8 C s
241 2.940263 9 C dyz 111 -2.909201 5 C s
224 -2.611696 9 C px 107 2.590599 5 C s
39 -2.545873 2 N s 225 2.249071 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749672D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.973731 2 N s 103 3.382039 5 C s
248 -3.129023 10 C s 123 3.083866 5 C dxz
39 -2.955710 2 N s 126 2.885666 5 C dzz
409 2.892346 17 H s 132 -2.857018 6 C s
269 -2.821082 10 C dyy 194 2.744042 8 C s
Vector 337 Occ=0.000000D+00 E= 4.753369D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.176337 2 N dxy 48 1.162569 2 N dxy
55 -0.851855 2 N dxz 49 0.776376 2 N dxz
126 0.776797 5 C dzz 52 -0.615755 2 N dzz
56 -0.609549 2 N dyy 50 0.522678 2 N dyy
58 0.510023 2 N dzz 51 -0.483863 2 N dyz
Vector 338 Occ=0.000000D+00 E= 4.810572D+00
MO Center= -2.0D+00, -8.0D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.021846 3 O px 61 -0.825637 3 O px
67 -0.766389 3 O pz 63 0.619464 3 O pz
69 -0.618820 3 O px 71 0.473917 3 O pz
66 0.429829 3 O py 52 0.413283 2 N dzz
58 -0.384933 2 N dzz 122 0.376727 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819583D+00
MO Center= 2.3D-01, 9.6D-01, 8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.870442 9 C s 223 3.719932 9 C s
252 -3.074420 10 C s 111 3.054581 5 C s
200 -2.670420 8 C py 165 2.377496 7 C s
241 -2.066808 9 C dyz 239 2.041562 9 C dxz
238 -1.804954 9 C dxy 172 1.746643 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848349D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.315952 12 O s 343 -1.270119 13 O s
295 1.021934 11 N dxx 299 0.978663 11 N dyz
286 -0.965677 11 N px 288 0.738800 11 N pz
340 0.736423 13 O px 289 -0.653914 11 N dxx
293 -0.643052 11 N dyz 228 0.621694 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852641D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.355325 10 C s 226 2.270549 9 C pz
223 -1.853364 9 C s 169 -1.834831 7 C s
107 -1.685225 5 C s 194 -1.679501 8 C s
225 1.642448 9 C py 227 1.580242 9 C s
110 -1.440280 5 C pz 254 1.415895 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857733D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082783 1 O px 3 -0.876140 1 O px
9 -0.817551 1 O pz 11 -0.773231 1 O px
5 0.661559 1 O pz 13 0.581716 1 O pz
44 -0.563249 2 N px 15 0.471406 1 O px
8 0.455437 1 O py 46 0.398533 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883019D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.316816 9 C s 308 0.819045 12 O py
337 -0.801492 13 O py 200 0.663562 8 C py
304 -0.665721 12 O py 338 -0.660759 13 O pz
333 0.656580 13 O py 169 -0.651596 7 C s
230 0.653013 9 C pz 309 0.632671 12 O pz
Vector 344 Occ=0.000000D+00 E= 4.934827D+00
MO Center= -4.4D-01, -8.2D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.669930 5 C s 227 -4.880614 9 C s
142 2.486382 6 C py 269 -1.900783 10 C dyy
172 1.880809 7 C pz 200 -1.712298 8 C py
409 1.570454 17 H s 170 1.549837 7 C px
241 -1.361514 9 C dyz 229 -1.336271 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951538D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.275855 8 C s 252 -1.808058 10 C s
259 -1.767588 10 C pz 230 1.735579 9 C pz
225 -1.624482 9 C py 226 -1.475713 9 C pz
258 -1.314385 10 C py 409 -1.273506 17 H s
45 1.166304 2 N py 269 1.075659 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958519D+00
MO Center= 9.5D-01, 1.5D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.260643 9 C px 343 1.206273 13 O s
199 1.193404 8 C px 365 -1.188166 14 O px
314 -1.000982 12 O s 286 0.954998 11 N px
361 0.939693 14 O px 367 0.885028 14 O pz
369 0.853445 14 O px 201 -0.738010 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975618D+00
MO Center= -2.6D-01, -8.5D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.812619 6 C s 111 2.768861 5 C s
45 -1.999264 2 N py 169 -1.967075 7 C s
194 1.937796 8 C s 14 -1.879547 1 O s
68 -1.706016 3 O s 165 -1.642772 7 C s
72 1.556359 3 O s 252 -1.520703 10 C s
Vector 348 Occ=0.000000D+00 E= 5.007291D+00
MO Center= 2.2D-02, 2.6D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.316675 7 C s 270 -2.688343 10 C dyz
125 2.554199 5 C dyz 227 -2.471751 9 C s
200 -2.100034 8 C py 151 2.012268 6 C dxy
105 1.985626 5 C py 222 -1.972650 9 C pz
251 -1.768681 10 C pz 154 1.731186 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050663D+00
MO Center= 1.0D+00, -3.5D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.731873 11 N s 281 -6.061756 11 N s
111 -3.794439 5 C s 169 2.963080 7 C s
252 2.720985 10 C s 343 -2.725893 13 O s
314 -2.697199 12 O s 224 2.446923 9 C px
225 -2.328602 9 C py 230 -2.230797 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063765D+00
MO Center= -2.4D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.394715 11 N s 281 -3.500753 11 N s
252 3.385594 10 C s 223 -3.032535 9 C s
111 -2.761968 5 C s 152 2.518585 6 C dxz
165 -2.193841 7 C s 226 2.183535 9 C pz
224 2.165824 9 C px 107 -2.135617 5 C s
Vector 351 Occ=0.000000D+00 E= 5.107605D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.523374 11 N dxx 299 1.527736 11 N dyz
339 1.313584 13 O s 310 -1.299992 12 O s
282 1.058308 11 N px 336 1.019157 13 O px
300 -0.916068 11 N dzz 309 -0.778806 12 O pz
284 -0.766247 11 N pz 293 -0.724781 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.193790D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.165301 2 N s 111 -4.446307 5 C s
169 3.180184 7 C s 285 2.595644 11 N s
110 2.577340 5 C pz 125 -2.471876 5 C dyz
72 2.405871 3 O s 55 2.056019 2 N dxz
154 -2.036647 6 C dyz 43 -1.986119 2 N s
Vector 353 Occ=0.000000D+00 E= 5.252099D+00
MO Center= -1.4D+00, -6.0D-01, -2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.190516 2 N s 111 -2.533303 5 C s
122 2.275196 5 C dxy 54 -1.883807 2 N dxy
58 -1.722288 2 N dzz 10 -1.660213 1 O s
169 1.654913 7 C s 42 -1.582634 2 N pz
68 -1.547006 3 O s 107 -1.525885 5 C s
Vector 354 Occ=0.000000D+00 E= 5.324866D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.197354 9 C s 169 -5.038504 7 C s
200 4.130711 8 C py 196 -3.750716 8 C py
225 -3.695597 9 C py 168 2.750174 7 C pz
212 2.548982 8 C dyz 138 2.473076 6 C py
166 2.467127 7 C px 199 -2.316658 8 C px
Vector 355 Occ=0.000000D+00 E= 5.376844D+00
MO Center= -8.9D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.065537 2 N s 125 3.432169 5 C dyz
109 2.821190 5 C py 154 2.648555 6 C dyz
110 2.549691 5 C pz 136 -2.493454 6 C s
72 -2.428123 3 O s 252 -2.386085 10 C s
122 2.346215 5 C dxy 225 -2.351653 9 C py
Vector 356 Occ=0.000000D+00 E= 5.452505D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.661212 11 N s 39 3.570665 2 N s
241 2.836950 9 C dyz 297 -2.766939 11 N dxz
219 2.475564 9 C s 296 2.005936 11 N dxy
285 1.933565 11 N s 240 1.795566 9 C dyy
110 1.782581 5 C pz 230 1.791266 9 C pz
Vector 357 Occ=0.000000D+00 E= 5.689547D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.002900 2 N dyz 124 2.603998 5 C dyy
136 2.501518 6 C s 169 2.503426 7 C s
132 -2.474556 6 C s 123 -2.315110 5 C dxz
125 1.766427 5 C dyz 55 -1.744767 2 N dxz
269 1.676255 10 C dyy 41 1.542781 2 N py
Vector 358 Occ=0.000000D+00 E= 5.905972D+00
MO Center= -2.0D+00, -1.1D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.284725 5 C dxy 39 2.267469 2 N s
110 2.036416 5 C pz 109 1.922994 5 C py
136 -1.895460 6 C s 42 1.836391 2 N pz
54 1.829314 2 N dxy 125 -1.836922 5 C dyz
67 1.536704 3 O pz 57 1.472087 2 N dyz
Vector 359 Occ=0.000000D+00 E= 6.064006D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.607233 11 N s 223 2.456157 9 C s
252 -2.463708 10 C s 277 2.058286 11 N s
107 1.892245 5 C s 194 -1.613709 8 C s
295 1.558901 11 N dxx 307 1.478799 12 O px
165 1.437592 7 C s 300 1.232803 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.218821D+00
MO Center= 4.7D-01, 1.1D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.171142 5 C s 165 2.892588 7 C s
223 2.699309 9 C s 252 -2.582245 10 C s
212 -2.566881 8 C dyz 169 -2.408024 7 C s
210 -2.336141 8 C dxz 399 -2.295897 16 H s
182 2.276394 7 C dyy 213 -2.087212 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244316D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.923543 11 N px 307 1.408597 12 O px
280 -1.388866 11 N pz 343 1.278111 13 O s
314 -1.251733 12 O s 324 -1.189767 12 O dxx
282 1.118394 11 N px 338 -1.079027 13 O pz
357 -1.081184 13 O dyz 279 0.897864 11 N py
Vector 362 Occ=0.000000D+00 E= 6.264084D+00
MO Center= -9.4D-01, -7.8D-01, -1.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.703646 6 C s 223 -2.158026 9 C s
165 -2.023548 7 C s 122 -1.997855 5 C dxy
37 1.958694 2 N py 8 1.912946 1 O py
252 1.852909 10 C s 111 1.759330 5 C s
154 -1.764579 6 C dyz 56 -1.615802 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551227D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893313 1 O dxx 23 -0.756949 1 O dzz
22 0.668090 1 O dyz 24 -0.440765 1 O dxx
80 0.372424 3 O dyz 29 0.368970 1 O dzz
77 -0.364492 3 O dxy 28 -0.333293 1 O dyz
20 0.330453 1 O dxz 76 0.234977 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576124D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.039170 13 O dxy 349 0.854440 13 O dxz
321 0.663075 12 O dyy 323 -0.665524 12 O dzz
354 -0.496130 13 O dxy 355 -0.413775 13 O dxz
111 0.356438 5 C s 322 -0.342741 12 O dyz
327 -0.320376 12 O dyy 329 0.319134 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639949D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.161962 12 O dyz 282 0.883870 11 N px
310 -0.708723 12 O s 339 0.709332 13 O s
284 -0.626518 11 N pz 348 -0.598329 13 O dxy
328 -0.590732 12 O dyz 351 -0.560564 13 O dyz
347 0.550365 13 O dxx 354 0.456485 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.644530D+00
MO Center= -2.1D+00, -7.9D-03, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.041842 3 O dxy 81 -0.748336 3 O dzz
78 0.704765 3 O dxz 83 -0.612361 3 O dxy
19 0.468248 1 O dxy 87 0.437439 3 O dzz
84 -0.413394 3 O dxz 76 0.374780 3 O dxx
79 0.373525 3 O dyy 20 0.290825 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653584D+00
MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.954580 9 C s 227 1.655074 9 C s
194 -1.613586 8 C s 20 1.577354 1 O dxz
165 1.361523 7 C s 169 -1.335633 7 C s
252 -1.323070 10 C s 225 1.121261 9 C py
43 -1.092397 2 N s 196 0.950150 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675161D+00
MO Center= -1.6D+00, 2.3D-01, -2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.834104 3 O dyz 76 0.799571 3 O dxx
86 -0.519133 3 O dyz 82 -0.501451 3 O dxx
81 -0.484792 3 O dzz 380 0.409503 14 O dyz
77 -0.407103 3 O dxy 377 -0.365423 14 O dxy
343 0.335289 13 O s 19 -0.331763 1 O dxy
Vector 369 Occ=0.000000D+00 E= 6.686231D+00
MO Center= 4.9D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.932331 14 O dyz 377 -0.844372 14 O dxy
376 0.646822 14 O dxx 343 0.554460 13 O s
386 -0.499328 14 O dyz 379 -0.467984 14 O dyy
383 0.451544 14 O dxy 286 0.438530 11 N px
310 -0.392189 12 O s 80 -0.385394 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695181D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.737748 10 C s 226 2.931221 9 C pz
225 2.209206 9 C py 194 -1.882833 8 C s
255 1.881901 10 C pz 285 -1.862374 11 N s
196 1.832412 8 C py 169 -1.500359 7 C s
136 -1.339131 6 C s 227 1.340116 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705648D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.187665 11 N s 223 -2.652467 9 C s
225 1.979044 9 C py 281 1.656102 11 N s
224 -1.260474 9 C px 322 1.167904 12 O dyz
368 -1.089673 14 O s 252 1.080610 10 C s
229 1.073484 9 C py 39 -1.062207 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775910D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.081229 12 O dxy 320 0.872366 12 O dxz
325 -0.780119 12 O dxy 352 -0.689307 13 O dzz
350 0.648400 13 O dyy 326 -0.623497 12 O dxz
296 -0.504953 11 N dxy 358 0.495902 13 O dzz
356 -0.462266 13 O dyy 351 -0.347674 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788663D+00
MO Center= 1.1D+00, 1.2D+00, 2.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.790854 10 C s 226 2.123802 9 C pz
223 -1.883612 9 C s 209 -1.684861 8 C dxy
241 -1.561473 9 C dyz 255 1.520130 10 C pz
169 -1.468031 7 C s 225 1.408493 9 C py
212 -1.261827 8 C dyz 165 -1.255538 7 C s
Vector 374 Occ=0.000000D+00 E= 6.790390D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.178078 1 O dxy 25 -0.842581 1 O dxy
22 -0.827548 1 O dyz 28 0.592954 1 O dyz
20 0.586821 1 O dxz 21 0.546528 1 O dyy
77 -0.531938 3 O dxy 26 -0.419741 1 O dxz
27 -0.381117 1 O dyy 54 -0.369769 2 N dxy
Vector 375 Occ=0.000000D+00 E= 6.842554D+00
MO Center= 1.9D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.915318 12 O dxy 320 0.863583 12 O dxz
107 -0.828231 5 C s 325 -0.633601 12 O dxy
326 -0.601564 12 O dxz 352 0.576049 13 O dzz
348 -0.559787 13 O dxy 350 -0.554681 13 O dyy
268 -0.491481 10 C dxz 43 0.484797 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873174D+00
MO Center= -1.5D+00, -7.4D-01, -2.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.132687 2 N s 252 -1.597864 10 C s
223 1.392850 9 C s 136 -1.336282 6 C s
43 1.252084 2 N s 111 -1.143091 5 C s
109 1.114722 5 C py 255 -1.063273 10 C pz
110 0.966216 5 C pz 19 0.925065 1 O dxy
Vector 377 Occ=0.000000D+00 E= 6.873841D+00
MO Center= 1.9D+00, -1.1D+00, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.930332 12 O dxz 349 0.917828 13 O dxz
319 0.896864 12 O dxy 282 -0.687210 11 N px
348 -0.640003 13 O dxy 325 -0.596595 12 O dxy
326 0.584671 12 O dxz 355 -0.573286 13 O dxz
310 0.556305 12 O s 339 -0.521313 13 O s
Vector 378 Occ=0.000000D+00 E= 6.915223D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916308 14 O dzz 377 0.904752 14 O dxy
378 0.740491 14 O dxz 387 0.676882 14 O dzz
383 -0.663218 14 O dxy 376 0.654339 14 O dxx
384 -0.542761 14 O dxz 382 -0.481876 14 O dxx
209 -0.463100 8 C dxy 213 0.448017 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025746D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455508 2 N s 68 -2.136874 3 O s
110 2.101573 5 C pz 252 -1.682235 10 C s
78 1.399196 3 O dxz 42 1.348664 2 N pz
41 1.243816 2 N py 126 -1.218675 5 C dzz
136 -1.204809 6 C s 84 -1.187424 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052392D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.530292 5 C s 169 -1.776831 7 C s
223 -1.680097 9 C s 227 -1.454736 9 C s
252 1.045573 10 C s 219 0.991181 9 C s
142 0.910994 6 C py 39 -0.898106 2 N s
285 -0.895111 11 N s 107 0.854379 5 C s
Vector 381 Occ=0.000000D+00 E= 7.127914D+00
MO Center= -1.7D+00, -2.7D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.836696 3 O s 109 2.851504 5 C py
136 -2.850501 6 C s 72 -2.298941 3 O s
252 2.142306 10 C s 41 -2.056574 2 N py
43 2.014687 2 N s 70 -2.008367 3 O py
40 1.968886 2 N px 89 -1.938578 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174638D+00
MO Center= 7.5D-01, 1.5D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.427443 9 C s 212 2.015480 8 C dyz
169 1.928145 7 C s 68 -1.786665 3 O s
211 1.186620 8 C dyy 165 -1.150058 7 C s
210 -1.141675 8 C dxz 378 1.086092 14 O dxz
384 -1.073913 14 O dxz 241 1.067996 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214209D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.662466 12 O s 339 -3.662831 13 O s
282 -2.350359 11 N px 284 1.702757 11 N pz
311 -1.577302 12 O px 342 1.245736 13 O pz
351 -1.185964 13 O dyz 283 -1.092797 11 N py
357 0.957306 13 O dyz 341 -0.940157 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255638D+00
MO Center= 5.7D-01, 1.2D+00, 1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.773106 14 O s 165 -5.507684 7 C s
223 -5.401562 9 C s 252 5.132258 10 C s
194 4.270781 8 C s 197 -4.282772 8 C pz
136 3.248952 6 C s 213 -2.784586 8 C dzz
371 -2.716591 14 O pz 190 -2.644394 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258343D+00
MO Center= -7.7D-01, -8.4D-01, -1.5D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.343584 1 O s 368 3.467468 14 O s
41 3.323069 2 N py 165 -3.082182 7 C s
136 2.760934 6 C s 12 2.311133 1 O py
111 2.215017 5 C s 109 -2.121222 5 C py
197 -2.019672 8 C pz 223 -1.940780 9 C s
Vector 386 Occ=0.000000D+00 E= 7.274324D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.931612 5 C s 41 1.847908 2 N py
72 -1.850212 3 O s 71 -1.701690 3 O pz
89 -1.709792 4 H s 86 1.688970 3 O dyz
80 -1.614005 3 O dyz 109 -1.253329 5 C py
69 -1.203131 3 O px 83 1.165469 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295193D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.288081 11 N s 227 -3.325788 9 C s
339 3.304873 13 O s 310 3.281467 12 O s
230 -3.163907 9 C pz 228 -2.940044 9 C px
169 2.679954 7 C s 277 -1.911412 11 N s
282 -1.760335 11 N px 200 -1.740043 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517485D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.306688 5 C s 132 4.675978 6 C s
107 4.026309 5 C s 169 -3.984126 7 C s
161 3.415279 7 C s 43 -2.988776 2 N s
165 3.003153 7 C s 248 2.675594 10 C s
103 2.644009 5 C s 136 2.400142 6 C s
Vector 389 Occ=0.000000D+00 E= 8.550810D+00
MO Center= -5.5D-03, 1.7D-01, 8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.474347 10 C s 223 4.340716 9 C s
111 3.636186 5 C s 219 3.171179 9 C s
285 -2.995399 11 N s 161 -2.923376 7 C s
252 2.539841 10 C s 169 -2.279952 7 C s
132 -2.066521 6 C s 136 -2.023908 6 C s
Vector 390 Occ=0.000000D+00 E= 8.664921D+00
MO Center= -1.1D-01, 6.1D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.744318 5 C s 111 -4.005609 5 C s
190 -3.685868 8 C s 103 3.613182 5 C s
285 3.436589 11 N s 169 3.374677 7 C s
194 -3.056434 8 C s 223 -2.984514 9 C s
219 -2.872100 9 C s 161 -2.518948 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743198D+00
MO Center= -5.2D-02, 8.7D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.805707 8 C s 107 5.452659 5 C s
190 4.361199 8 C s 103 2.910615 5 C s
213 -2.436224 8 C dzz 202 -2.377814 8 C dxx
207 -2.387041 8 C dzz 205 -2.353799 8 C dyy
165 -2.276921 7 C s 211 -2.230741 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808264D+00
MO Center= -2.3D-01, 6.8D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.524289 7 C s 136 5.416868 6 C s
223 5.178688 9 C s 169 5.029723 7 C s
227 -4.886041 9 C s 252 -4.841752 10 C s
219 2.811731 9 C s 132 2.754928 6 C s
161 -2.717560 7 C s 248 -2.702438 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895247D+00
MO Center= -1.9D-01, 5.9D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.474402 10 C s 223 6.869898 9 C s
165 6.600563 7 C s 136 -6.418150 6 C s
194 -6.260017 8 C s 107 6.029905 5 C s
248 -2.499112 10 C s 132 -2.328342 6 C s
161 2.308305 7 C s 219 2.163547 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256552D+01
MO Center= 4.2D-01, -7.6D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.332098 11 N s 281 -5.286746 11 N s
39 4.972434 2 N s 35 4.249138 2 N s
111 3.762363 5 C s 289 2.498193 11 N dxx
292 2.502244 11 N dyy 294 2.501361 11 N dzz
169 -2.147474 7 C s 47 -2.047591 2 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258429D+01
MO Center= -1.8D-01, -6.8D-01, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.418641 2 N s 111 5.579018 5 C s
35 5.141140 2 N s 277 4.387352 11 N s
281 4.284595 11 N s 169 -2.986761 7 C s
47 -2.505431 2 N dxx 52 -2.503198 2 N dzz
50 -2.489655 2 N dyy 53 -2.154220 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760943D+01
MO Center= 5.3D-01, -8.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.008150 2 N s 169 4.875013 7 C s
335 -4.293281 13 O s 306 -4.239288 12 O s
339 -3.992321 13 O s 64 3.956916 3 O s
310 -3.940663 12 O s 72 -3.644045 3 O s
68 3.611788 3 O s 111 -3.325078 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764567D+01
MO Center= -3.7D-01, -3.8D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.260975 5 C s 227 -7.743614 9 C s
43 -6.673541 2 N s 72 4.885396 3 O s
64 -4.807851 3 O s 68 -4.607210 3 O s
142 3.534055 6 C py 285 -3.405135 11 N s
169 -3.355064 7 C s 10 -3.097050 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769837D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.099214 14 O s 364 7.023894 14 O s
111 6.405126 5 C s 227 -4.463116 9 C s
223 -4.303597 9 C s 165 -3.552305 7 C s
194 3.444720 8 C s 381 -3.157538 14 O dzz
43 -3.132760 2 N s 376 -3.146661 14 O dxx
Vector 399 Occ=0.000000D+00 E= 1.775859D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.249800 1 O s 10 -7.094222 1 O s
6 -6.265189 1 O s 72 -5.040318 3 O s
45 4.813654 2 N py 68 4.236706 3 O s
64 3.898239 3 O s 43 -3.644703 2 N s
169 3.089712 7 C s 18 2.819306 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777401D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.899591 12 O s 343 -5.903734 13 O s
310 -5.652147 12 O s 339 5.597297 13 O s
306 -5.313222 12 O s 335 5.238146 13 O s
286 -3.133779 11 N px 318 2.372695 12 O dxx
321 2.364250 12 O dyy 323 2.364462 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469139D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.218784 5 C s 169 -6.976313 7 C s
165 4.554125 7 C s 223 4.397208 9 C s
161 3.661977 7 C s 285 -3.649050 11 N s
107 3.485132 5 C s 132 3.283084 6 C s
43 -2.791933 2 N s 157 -2.719303 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554855D+01
MO Center= 7.5D-02, 8.0D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.238632 8 C s 165 -6.516938 7 C s
169 4.007932 7 C s 190 3.627282 8 C s
252 -3.642028 10 C s 136 3.394297 6 C s
186 -3.218460 8 C s 248 -2.963186 10 C s
213 -2.466132 8 C dzz 244 2.426843 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564365D+01
MO Center= -3.3D-01, 6.1D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.160069 5 C s 223 4.079155 9 C s
285 -4.054650 11 N s 169 -3.912212 7 C s
136 -3.726006 6 C s 248 3.644218 10 C s
132 -3.517823 6 C s 111 3.465701 5 C s
219 2.596199 9 C s 128 2.535539 6 C s
Vector 404 Occ=0.000000D+00 E= 3.567529D+01
MO Center= -2.9D-01, 1.2D+00, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.007354 9 C s 227 -5.131389 9 C s
136 4.955407 6 C s 194 -4.978292 8 C s
165 -3.468970 7 C s 132 3.396429 6 C s
161 -3.278114 7 C s 128 -2.675113 6 C s
200 -2.440954 8 C py 252 -2.427886 10 C s
Vector 405 Occ=0.000000D+00 E= 3.596234D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.320539 5 C s 103 4.993574 5 C s
99 -4.258277 5 C s 124 -3.292006 5 C dyy
126 -3.283809 5 C dzz 43 -3.138219 2 N s
252 -3.146029 10 C s 121 -3.051932 5 C dxx
169 2.805475 7 C s 115 -2.664686 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632452D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.697101 9 C s 252 -5.826146 10 C s
194 -4.302105 8 C s 219 3.990254 9 C s
248 -3.927319 10 C s 215 -3.048372 9 C s
132 -2.965622 6 C s 169 2.836552 7 C s
244 2.715320 10 C s 161 2.468286 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058130D+01
MO Center= 3.9D-01, -7.6D-01, 9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.849194 11 N s 39 5.704660 2 N s
111 5.205749 5 C s 277 -4.324023 11 N s
273 3.451383 11 N s 35 3.396053 2 N s
31 -2.889749 2 N s 169 -2.671453 7 C s
298 2.089755 11 N dyy 272 -2.030168 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085125D+01
MO Center= -1.4D-01, -6.9D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.538195 2 N s 111 6.206028 5 C s
281 5.112711 11 N s 35 4.049295 2 N s
169 -3.753030 7 C s 277 3.670882 11 N s
31 -3.471257 2 N s 273 -2.903061 11 N s
53 -2.309234 2 N dxx 56 -2.250933 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706817D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.859112 9 C s 339 4.947184 13 O s
310 4.802106 12 O s 285 3.715661 11 N s
335 3.592615 13 O s 343 -3.566893 13 O s
306 3.506640 12 O s 314 -3.462009 12 O s
200 3.409718 8 C py 169 -3.228277 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720831D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.521335 14 O s 223 -5.372117 9 C s
364 4.922965 14 O s 360 -4.271420 14 O s
165 -3.902576 7 C s 194 3.464708 8 C s
252 3.285496 10 C s 285 3.235130 11 N s
197 -3.180043 8 C pz 136 3.111356 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753207D+01
MO Center= -1.2D+00, -1.2D+00, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.012860 5 C s 43 -10.562054 2 N s
227 -8.169954 9 C s 14 7.365510 1 O s
10 -6.712928 1 O s 142 4.334630 6 C py
6 -4.268289 1 O s 169 -3.995544 7 C s
2 3.642660 1 O s 72 3.575503 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754138D+01
MO Center= 1.9D+00, -1.1D+00, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.635737 12 O s 343 -6.303416 13 O s
310 -5.897838 12 O s 339 5.465655 13 O s
306 -3.736864 12 O s 286 -3.531543 11 N px
335 3.425436 13 O s 302 3.184008 12 O s
331 -2.920812 13 O s 111 2.705849 5 C s
Vector 413 Occ=0.000000D+00 E= 6.769010D+01
MO Center= -1.9D+00, -2.7D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.390128 3 O s 111 7.433816 5 C s
68 -6.780482 3 O s 14 -6.620943 1 O s
169 -5.977202 7 C s 45 -5.337520 2 N py
10 4.794802 1 O s 64 -4.384612 3 O s
60 3.741527 3 O s 44 3.015807 2 N px
center of mass
--------------
x = 0.06458333 y = -0.02508827 z = 0.07146952
moments of inertia (a.u.)
------------------
3168.307344631108 211.366381131203 -1473.065710735166
211.366381131203 3525.504273833106 -179.848278796778
-1473.065710735166 -179.848278796778 2316.109120903594
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.896312 -1.678336 -1.678336 1.460361
1 0 1 0 0.291561 -0.065957 -0.065957 0.423476
1 0 0 1 -2.367282 -2.253186 -2.253186 2.139089
2 2 0 0 -55.758438 -371.507173 -371.507173 687.255908
2 1 1 0 -1.394417 57.106185 57.106185 -115.606786
2 1 0 1 0.389528 -377.874518 -377.874518 756.138564
2 0 2 0 -55.480343 -287.002259 -287.002259 518.524175
2 0 1 1 -1.066983 -46.867507 -46.867507 92.668030
2 0 0 2 -56.652949 -589.319702 -589.319702 1121.986455
Line search:
step= 1.00 grad=-2.8D-06 hess= 2.5D-06 energy= -715.945213 mode=accept
new step= 1.00 predicted energy= -715.945213
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 -1.19802481 -1.68325158 -2.53071154
2 N 7.0000 -1.37115232 -0.53406510 -2.11885806
3 O 8.0000 -2.27109437 0.28149491 -2.85396200
4 H 1.0000 -2.54202967 -0.34198073 -3.56068846
5 C 6.0000 -0.81161510 0.06545833 -1.04444612
6 C 6.0000 -1.11534893 1.42372735 -0.69523007
7 C 6.0000 -0.53148258 1.98641403 0.39560015
8 C 6.0000 0.41310354 1.26234559 1.25305244
9 C 6.0000 0.67435471 -0.13173691 0.82246873
10 C 6.0000 0.10111913 -0.71073955 -0.25994257
11 N 7.0000 1.62029842 -0.90204612 1.64818368
12 O 8.0000 2.81290606 -0.79004948 1.36494690
13 O 8.0000 1.13893611 -1.56966322 2.56304123
14 O 8.0000 0.94667352 1.75950370 2.24864037
15 H 1.0000 -1.81228072 1.98593125 -1.31248789
16 H 1.0000 -0.74409345 3.01530681 0.68415794
17 H 1.0000 0.31121428 -1.73947267 -0.54895845
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 770.3325016202
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4603610803 0.4234756362 2.1390894516
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36513E-07
Largest S eigenvalue : 8.31733E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.37D-07 2.07D-06 2.53D-06 8.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 3846.8
Time prior to 1st pass: 3846.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9452150483 -1.49D+03 9.43D-06 9.44D-07 3881.5
d= 0,ls=0.0,diis 2 -715.9452116404 3.41D-06 8.57D-06 2.54D-05 3915.3
d= 0,ls=0.0,diis 3 -715.9452150983 -3.46D-06 1.09D-06 5.34D-07 3949.8
d= 0,ls=0.0,diis 4 -715.9452151630 -6.46D-08 3.29D-07 4.44D-08 3984.6
Total DFT energy = -715.945215162993
One electron energy = -2505.981970663554
Coulomb energy = 1109.533752263656
Exchange-Corr. energy = -89.829498383257
Nuclear repulsion energy = 770.332501620162
Numeric. integr. density = 93.999982983553
Total iterative time = 137.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887280D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461766 3 O s
111 -0.080705 5 C s 72 -0.060586 3 O s
169 0.050378 7 C s 68 0.047808 3 O s
43 0.042319 2 N s 227 0.025402 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883339D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461811 1 O s
14 -0.065728 1 O s 43 0.059094 2 N s
10 0.051869 1 O s 111 -0.048551 5 C s
227 0.038594 9 C s 45 -0.028591 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880687D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553223 13 O s 331 0.461880 13 O s
343 -0.049026 13 O s 339 0.047794 13 O s
227 0.038883 9 C s 111 -0.028183 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880684D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553224 12 O s 302 0.461879 12 O s
314 -0.049018 12 O s 310 0.047794 12 O s
227 0.039754 9 C s 111 -0.026755 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875723D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461889 14 O s
368 0.054460 14 O s 223 -0.035788 9 C s
165 -0.028051 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423695D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455852 2 N s
39 0.064173 2 N s 111 0.063234 5 C s
169 -0.036118 7 C s 35 0.025670 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422757D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455912 11 N s
281 0.053339 11 N s 277 0.028128 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996239D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565754 8 C s 186 0.450721 8 C s
194 0.064771 8 C s 190 0.036005 8 C s
111 0.028528 5 C s 169 -0.025166 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995834D+00
MO Center= -8.1D-01, 6.6D-02, -1.0D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565790 5 C s 99 0.450316 5 C s
107 0.076174 5 C s 103 0.032032 5 C s
126 -0.027700 5 C dzz 43 -0.027523 2 N s
124 -0.026433 5 C dyy 121 -0.025449 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.978024D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450441 9 C s
223 0.078486 9 C s 111 0.050046 5 C s
219 0.034483 9 C s 285 -0.028091 11 N s
237 -0.025846 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955714D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565760 10 C s 244 0.450439 10 C s
111 0.075726 5 C s 169 -0.072048 7 C s
248 0.046584 10 C s 165 0.031816 7 C s
252 0.031125 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949807D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565709 6 C s 128 0.450559 6 C s
132 0.046083 6 C s 227 -0.044036 9 C s
111 0.043127 5 C s 136 0.035246 6 C s
223 0.026249 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933364D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565677 7 C s 157 0.450681 7 C s
165 0.053742 7 C s 111 0.040255 5 C s
161 0.039574 7 C s 169 -0.032840 7 C s
252 0.027625 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158204D+00
MO Center= -1.5D+00, -7.5D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374398 2 N s 6 0.302852 1 O s
64 0.236835 3 O s 10 0.183572 1 O s
68 0.130949 3 O s 31 -0.129075 2 N s
39 0.117285 2 N s 2 -0.103908 1 O s
8 0.095253 1 O py 111 0.090673 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151456D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396487 11 N s 306 0.263725 12 O s
335 0.264215 13 O s 281 0.150886 11 N s
310 0.148156 12 O s 339 0.148572 13 O s
273 -0.139460 11 N s 285 0.123816 11 N s
272 -0.093714 11 N s 302 -0.089807 12 O s
Vector 16 Occ=2.000000D+00 E=-1.013836D+00
MO Center= -1.9D+00, -3.9D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.445458 3 O s 68 0.296205 3 O s
6 -0.289540 1 O s 10 -0.212110 1 O s
60 -0.147944 3 O s 37 0.136781 2 N py
2 0.098761 1 O s 59 -0.096896 3 O s
33 0.093015 2 N py 88 0.075683 4 H s
Vector 17 Occ=2.000000D+00 E=-9.907542D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359657 12 O s 335 -0.359618 13 O s
310 0.225148 12 O s 339 -0.225690 13 O s
278 0.162239 11 N px 302 -0.120211 12 O s
331 0.120234 13 O s 280 -0.116294 11 N pz
274 0.114009 11 N px 307 -0.090655 12 O px
Vector 18 Occ=2.000000D+00 E=-9.671883D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463888 14 O s 368 0.331295 14 O s
190 0.221190 8 C s 360 -0.158810 14 O s
194 0.130704 8 C s 359 -0.104263 14 O s
186 -0.098830 8 C s 367 -0.092409 14 O pz
252 0.081633 10 C s 193 0.077028 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.652829D-01
MO Center= -8.8D-01, -6.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324253 5 C s 35 0.185952 2 N s
6 -0.172398 1 O s 248 0.168412 10 C s
132 0.155608 6 C s 10 -0.134393 1 O s
99 -0.117931 5 C s 38 0.114210 2 N pz
64 -0.112313 3 O s 219 0.107914 9 C s
Vector 20 Occ=2.000000D+00 E=-8.003763D-01
MO Center= 4.2D-02, -1.3D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.301083 9 C s 35 -0.184938 2 N s
248 0.184506 10 C s 285 -0.134489 11 N s
6 0.123304 1 O s 39 -0.115661 2 N s
223 0.113250 9 C s 364 -0.111678 14 O s
215 -0.109009 9 C s 161 0.102074 7 C s
Vector 21 Occ=2.000000D+00 E=-7.548863D-01
MO Center= -2.9D-01, 8.6D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289453 7 C s 132 0.284772 6 C s
219 -0.162775 9 C s 285 0.130507 11 N s
165 0.112026 7 C s 157 -0.105627 7 C s
128 -0.104632 6 C s 35 -0.103947 2 N s
111 -0.099770 5 C s 248 -0.098710 10 C s
Vector 22 Occ=2.000000D+00 E=-6.933056D-01
MO Center= -4.9D-03, -2.7D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.292148 10 C s 111 -0.219842 5 C s
35 -0.165567 2 N s 277 -0.165562 11 N s
285 0.148741 11 N s 103 0.137996 5 C s
306 0.117781 12 O s 252 0.116786 10 C s
335 0.116120 13 O s 161 -0.103144 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423623D-01
MO Center= -2.1D-01, 6.6D-01, 9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.246294 8 C s 132 0.242670 6 C s
277 0.156031 11 N s 35 -0.148767 2 N s
364 0.133059 14 O s 161 -0.129791 7 C s
103 0.120948 5 C s 368 0.113413 14 O s
136 0.112572 6 C s 10 0.108203 1 O s
Vector 24 Occ=2.000000D+00 E=-6.039631D-01
MO Center= -1.1D+00, -3.1D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.296269 5 C s 169 -0.192387 7 C s
38 -0.172304 2 N pz 67 0.165806 3 O pz
36 -0.153307 2 N px 65 0.140221 3 O px
34 -0.115046 2 N pz 248 0.113663 10 C s
63 0.112105 3 O pz 71 0.110337 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880784D-01
MO Center= 1.2D-02, 5.3D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.222433 7 C s 169 -0.199783 7 C s
248 0.171593 10 C s 111 0.168804 5 C s
190 -0.159985 8 C s 221 -0.138185 9 C py
103 -0.130821 5 C s 192 0.125334 8 C py
219 -0.111765 9 C s 134 0.097612 6 C py
Vector 26 Occ=2.000000D+00 E=-5.361718D-01
MO Center= 4.8D-01, -6.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.231004 5 C s 277 0.227711 11 N s
227 -0.222450 9 C s 306 -0.198542 12 O s
335 -0.198206 13 O s 310 -0.192627 12 O s
339 -0.191545 13 O s 285 0.143146 11 N s
219 -0.123729 9 C s 10 -0.119489 1 O s
Vector 27 Occ=2.000000D+00 E=-5.331164D-01
MO Center= -7.9D-01, -7.9D-01, -1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303124 1 O s 6 0.268849 1 O s
8 -0.200387 1 O py 111 -0.187194 5 C s
35 -0.161649 2 N s 37 0.154693 2 N py
4 -0.141393 1 O py 227 0.138658 9 C s
12 -0.120786 1 O py 67 0.107829 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.111973D-01
MO Center= -1.4D+00, -5.9D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252583 2 N px 38 -0.189682 2 N pz
40 0.165580 2 N px 32 0.164244 2 N px
7 0.141066 1 O px 42 -0.124586 2 N pz
34 -0.123327 2 N pz 65 0.111145 3 O px
9 -0.106314 1 O pz 37 0.105127 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041694D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.214632 11 N py 280 0.155154 11 N pz
275 0.140934 11 N py 283 0.127943 11 N py
308 0.108630 12 O py 276 0.101431 11 N pz
337 0.101452 13 O py 284 0.098436 11 N pz
251 -0.096716 10 C pz 200 -0.095004 8 C py
Vector 30 Occ=2.000000D+00 E=-4.949538D-01
MO Center= 2.4D-01, -8.4D-03, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316252 7 C s 227 -0.240429 9 C s
285 0.205642 11 N s 230 -0.193220 9 C pz
200 -0.159609 8 C py 103 -0.147420 5 C s
111 -0.144800 5 C s 228 -0.143888 9 C px
278 0.127168 11 N px 336 0.113796 13 O px
Vector 31 Occ=2.000000D+00 E=-4.778543D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252673 12 O s 339 -0.251026 13 O s
307 0.225525 12 O px 306 0.218115 12 O s
335 -0.216776 13 O s 278 -0.193744 11 N px
338 -0.173892 13 O pz 303 0.157413 12 O px
311 0.143791 12 O px 280 0.142370 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.564919D-01
MO Center= -1.6D-01, 2.1D-01, -9.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.200556 8 C s 368 -0.159402 14 O s
364 -0.156671 14 O s 250 -0.138627 10 C py
409 0.130427 17 H s 219 -0.120441 9 C s
251 -0.115656 10 C pz 246 -0.101038 10 C py
367 -0.100976 14 O pz 408 0.101075 17 H s
Vector 33 Occ=2.000000D+00 E=-4.518032D-01
MO Center= -2.5D-01, 3.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.207521 7 C s 68 0.133535 3 O s
135 0.133518 6 C pz 227 -0.133051 9 C s
164 -0.125293 7 C pz 64 0.118724 3 O s
66 0.110995 3 O py 111 -0.109797 5 C s
279 -0.110209 11 N py 280 -0.109403 11 N pz
Vector 34 Occ=2.000000D+00 E=-4.494484D-01
MO Center= -1.1D+00, -5.7D-02, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.230501 3 O py 68 0.225470 3 O s
111 -0.193056 5 C s 70 0.171551 3 O py
64 0.161675 3 O s 62 0.160765 3 O py
169 0.136819 7 C s 89 -0.128340 4 H s
37 -0.126995 2 N py 8 0.122235 1 O py
Vector 35 Occ=2.000000D+00 E=-4.283877D-01
MO Center= -3.3D-01, 9.0D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194614 7 C py 250 0.153904 10 C py
399 0.152632 16 H s 159 0.136798 7 C py
409 -0.122782 17 H s 398 0.110300 16 H s
111 0.105506 5 C s 246 0.105509 10 C py
389 0.102121 15 H s 135 -0.100921 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.009416D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169019 8 C px 365 0.141185 14 O px
193 -0.128782 8 C pz 369 0.114855 14 O px
220 0.111380 9 C px 187 0.108199 8 C px
367 -0.101992 14 O pz 162 0.096702 7 C px
361 0.095954 14 O px 195 0.094443 8 C px
Vector 37 Occ=2.000000D+00 E=-3.843919D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233207 14 O pz 368 0.226924 14 O s
193 -0.185541 8 C pz 364 0.182224 14 O s
363 0.166262 14 O pz 371 0.155236 14 O pz
366 0.143251 14 O py 189 -0.125839 8 C pz
191 -0.114513 8 C px 365 0.111350 14 O px
Vector 38 Occ=2.000000D+00 E=-3.732640D-01
MO Center= -3.4D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.249892 7 C s 227 -0.171641 9 C s
163 0.157476 7 C py 134 -0.154174 6 C py
399 0.149691 16 H s 105 0.146388 5 C py
192 -0.132831 8 C py 200 -0.132942 8 C py
398 0.121480 16 H s 250 -0.111767 10 C py
Vector 39 Occ=2.000000D+00 E=-3.470412D-01
MO Center= -1.4D+00, 2.5D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.266425 3 O px 69 0.238018 3 O px
67 -0.201699 3 O pz 61 0.182029 3 O px
71 -0.180142 3 O pz 63 -0.137811 3 O pz
66 0.112741 3 O py 365 0.103654 14 O px
70 0.100683 3 O py 104 -0.097956 5 C px
Vector 40 Occ=2.000000D+00 E=-3.393564D-01
MO Center= -6.5D-01, 7.0D-02, -8.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.180204 1 O px 11 0.155574 1 O px
365 0.139349 14 O px 9 -0.137186 1 O pz
65 -0.127304 3 O px 3 0.123338 1 O px
13 -0.118430 1 O pz 104 -0.117814 5 C px
369 0.115859 14 O px 69 -0.114964 3 O px
Vector 41 Occ=2.000000D+00 E=-3.113021D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296348 1 O pz 13 0.265959 1 O pz
7 0.256801 1 O px 11 0.236783 1 O px
5 0.204472 1 O pz 3 0.178460 1 O px
66 -0.176446 3 O py 70 -0.156630 3 O py
43 -0.143132 2 N s 169 -0.140121 7 C s
Vector 42 Occ=2.000000D+00 E=-3.038542D-01
MO Center= 4.3D-01, 5.4D-02, 6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.168997 12 O pz 336 -0.160402 13 O px
220 -0.144379 9 C px 313 0.143895 12 O pz
133 0.137003 6 C px 340 -0.134106 13 O px
305 0.117458 12 O pz 162 0.115080 7 C px
332 -0.112353 13 O px 224 -0.111081 9 C px
Vector 43 Occ=2.000000D+00 E=-2.973515D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275751 12 O py 337 -0.245002 13 O py
312 0.237461 12 O py 341 -0.213601 13 O py
338 -0.193305 13 O pz 304 0.188722 12 O py
333 -0.166823 13 O py 342 -0.163997 13 O pz
309 0.151523 12 O pz 334 -0.132801 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.778084D-01
MO Center= 1.8D+00, -9.8D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.209933 13 O px 340 0.198807 13 O px
111 -0.190770 5 C s 309 0.183296 12 O pz
227 0.179832 9 C s 313 0.171047 12 O pz
308 -0.157839 12 O py 307 0.155897 12 O px
312 -0.145330 12 O py 332 0.145182 13 O px
Vector 45 Occ=2.000000D+00 E=-2.622775D-01
MO Center= 8.0D-01, -2.1D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.235710 13 O px 340 0.206716 13 O px
309 -0.191606 12 O pz 313 -0.169871 12 O pz
332 0.162554 13 O px 308 0.146440 12 O py
305 -0.132015 12 O pz 312 0.130503 12 O py
162 0.121769 7 C px 249 -0.105311 10 C px
Vector 46 Occ=2.000000D+00 E=-2.378260D-01
MO Center= 8.6D-03, -1.2D-01, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153297 1 O px 11 0.148348 1 O px
336 -0.140539 13 O px 365 -0.130814 14 O px
340 -0.125282 13 O px 309 0.124131 12 O pz
104 -0.119885 5 C px 220 0.120318 9 C px
9 -0.114998 1 O pz 369 -0.114901 14 O px
Vector 47 Occ=2.000000D+00 E=-2.337883D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.333227 14 O py 169 0.322825 7 C s
370 -0.305553 14 O py 227 -0.286069 9 C s
362 -0.231503 14 O py 365 0.196530 14 O px
200 -0.192455 8 C py 369 0.182402 14 O px
285 0.178447 11 N s 196 0.149003 8 C py
Vector 48 Occ=0.000000D+00 E=-1.655191D-01
MO Center= -5.6D-01, 5.0D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222855 2 N px 36 0.215951 2 N px
11 -0.168177 1 O px 42 -0.168016 2 N pz
38 -0.163464 2 N pz 7 -0.158479 1 O px
32 0.142402 2 N px 365 -0.140618 14 O px
369 -0.133728 14 O px 13 0.127323 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268565D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305579 11 N py 279 0.284795 11 N py
227 0.239700 9 C s 284 0.240821 11 N pz
280 0.224098 11 N pz 312 -0.223888 12 O py
341 -0.222129 13 O py 308 -0.207756 12 O py
337 -0.208186 13 O py 275 0.188137 11 N py
Vector 50 Occ=0.000000D+00 E=-8.637947D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239305 9 C px 166 -0.232993 7 C px
137 0.221637 6 C px 253 -0.222211 10 C px
257 -0.208724 10 C px 170 -0.206644 7 C px
141 0.195885 6 C px 220 0.188593 9 C px
228 0.182376 9 C px 226 -0.178089 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.595252D-02
MO Center= -2.2D+00, -6.8D-02, -3.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.251707 5 C s 227 -0.905261 9 C s
169 -0.800126 7 C s 391 -0.803216 15 H s
142 0.687282 6 C py 91 -0.640856 4 H s
411 -0.528169 17 H s 172 0.516353 7 C pz
140 0.455742 6 C s 258 -0.452623 10 C py
Vector 52 Occ=0.000000D+00 E=-5.070909D-02
MO Center= -2.5D-01, 6.0D-01, 6.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.438156 5 C px 114 -0.334798 5 C pz
108 0.308558 5 C px 257 -0.303772 10 C px
195 0.278543 8 C px 141 -0.240690 6 C px
110 -0.229054 5 C pz 197 -0.208171 8 C pz
104 0.204901 5 C px 191 0.203956 8 C px
Vector 53 Occ=0.000000D+00 E=-2.530815D-02
MO Center= -2.2D+00, -4.7D-01, -3.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.965899 5 C s 43 -1.627488 2 N s
227 -1.140435 9 C s 169 -1.048770 7 C s
91 0.944681 4 H s 142 0.909992 6 C py
391 -0.864517 15 H s 90 0.817873 4 H s
45 -0.656186 2 N py 140 0.617933 6 C s
Vector 54 Occ=0.000000D+00 E=-1.459320D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.243414 5 C s 401 -2.144618 16 H s
43 2.086041 2 N s 391 -1.851858 15 H s
171 1.790507 7 C py 285 1.745390 11 N s
114 1.617691 5 C pz 227 -1.550793 9 C s
113 1.509342 5 C py 229 1.404037 9 C py
Vector 55 Occ=0.000000D+00 E=-4.712852D-03
MO Center= -2.6D-01, -7.9D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.955408 7 C s 411 3.625263 17 H s
258 3.318935 10 C py 229 -2.289876 9 C py
391 -1.821862 15 H s 43 -1.789455 2 N s
227 -1.697921 9 C s 111 -1.295145 5 C s
114 -1.252036 5 C pz 257 -1.197849 10 C px
Vector 56 Occ=0.000000D+00 E= 9.382778D-03
MO Center= -2.1D-01, -2.5D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.148048 9 C s 285 -3.980201 11 N s
43 -3.279080 2 N s 111 -3.288756 5 C s
142 -2.133099 6 C py 114 -1.946894 5 C pz
256 1.879195 10 C s 411 -1.842950 17 H s
200 1.786867 8 C py 172 -1.646668 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.242456D-02
MO Center= -9.2D-01, 2.6D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.528122 16 H s 391 -4.240093 15 H s
171 -4.037754 7 C py 169 2.648733 7 C s
229 -2.448874 9 C py 142 2.207471 6 C py
111 -2.012653 5 C s 141 -1.966302 6 C px
43 1.940577 2 N s 170 1.724468 7 C px
Vector 58 Occ=0.000000D+00 E= 3.037181D-02
MO Center= -8.2D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.870789 9 C px 257 -0.772635 10 C px
141 -0.644038 6 C px 230 -0.586199 9 C pz
343 -0.568199 13 O s 314 0.564676 12 O s
199 -0.559066 8 C px 286 -0.525981 11 N px
259 0.505145 10 C pz 143 0.468671 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.605243D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.444732 9 C s 111 -3.843508 5 C s
391 3.600753 15 H s 230 3.301326 9 C pz
228 2.755566 9 C px 285 -2.749767 11 N s
200 2.576364 8 C py 114 2.303042 5 C pz
142 -2.225835 6 C py 401 -2.177927 16 H s
Vector 60 Occ=0.000000D+00 E= 5.136440D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.943039 7 C px 172 -0.761073 7 C pz
257 -0.686397 10 C px 259 0.475741 10 C pz
141 -0.469364 6 C px 143 0.370864 6 C pz
171 0.371858 7 C py 112 0.354283 5 C px
228 0.348844 9 C px 195 -0.332199 8 C px
Vector 61 Occ=0.000000D+00 E= 5.760001D-02
MO Center= -5.7D-01, -2.9D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.054161 5 C s 169 -8.972674 7 C s
227 -5.216790 9 C s 142 4.707885 6 C py
43 -4.134454 2 N s 411 -3.648897 17 H s
143 3.077163 6 C pz 258 -3.025089 10 C py
172 2.574429 7 C pz 257 2.412895 10 C px
Vector 62 Occ=0.000000D+00 E= 6.707223D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.197639 13 O s 314 -1.018013 12 O s
141 -0.930455 6 C px 257 0.777287 10 C px
286 0.700649 11 N px 143 0.685895 6 C pz
259 -0.541624 10 C pz 288 -0.497066 11 N pz
199 0.486744 8 C px 201 -0.477308 8 C pz
Vector 63 Occ=0.000000D+00 E= 7.018217D-02
MO Center= 2.9D-01, 2.7D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.417957 7 C s 111 5.057354 5 C s
285 -4.193912 11 N s 142 3.418048 6 C py
14 2.152588 1 O s 45 2.058699 2 N py
201 -1.935970 8 C pz 401 1.867194 16 H s
227 -1.855049 9 C s 314 1.822535 12 O s
Vector 64 Occ=0.000000D+00 E= 7.487677D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.262150 5 C s 43 8.279329 2 N s
142 5.465674 6 C py 227 -5.305458 9 C s
169 -5.224628 7 C s 114 5.135461 5 C pz
172 4.629966 7 C pz 72 -3.859650 3 O s
391 -3.677503 15 H s 401 -3.392861 16 H s
Vector 65 Occ=0.000000D+00 E= 7.916308D-02
MO Center= -6.1D-01, 4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.273011 5 C px 114 -1.663695 5 C pz
141 -1.041700 6 C px 257 -0.985734 10 C px
113 0.902420 5 C py 143 0.845934 6 C pz
199 -0.809388 8 C px 142 -0.625752 6 C py
44 -0.620550 2 N px 201 0.614715 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.095922D-02
MO Center= -6.2D-02, -4.2D-03, -9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.113208 5 C s 142 5.898598 6 C py
169 -5.624197 7 C s 227 -5.268691 9 C s
228 3.419312 9 C px 172 3.282917 7 C pz
230 3.130787 9 C pz 200 -2.692380 8 C py
43 -2.670547 2 N s 391 -2.613184 15 H s
Vector 67 Occ=0.000000D+00 E= 8.542212D-02
MO Center= -1.3D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.684045 5 C s 169 -6.846682 7 C s
171 4.660849 7 C py 401 -4.395732 16 H s
229 4.276208 9 C py 258 -4.022709 10 C py
72 3.965664 3 O s 113 3.848754 5 C py
411 -2.528974 17 H s 257 2.514089 10 C px
Vector 68 Occ=0.000000D+00 E= 8.733975D-02
MO Center= -6.3D-01, 9.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.377990 5 C s 169 -6.202848 7 C s
171 3.276163 7 C py 43 -3.177418 2 N s
113 2.916698 5 C py 257 2.807332 10 C px
172 2.750994 7 C pz 259 2.444420 10 C pz
258 -2.328626 10 C py 391 -2.311688 15 H s
Vector 69 Occ=0.000000D+00 E= 1.012981D-01
MO Center= 2.3D-02, -1.2D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.403831 5 C s 169 -17.702375 7 C s
258 -9.445795 10 C py 411 -9.328496 17 H s
143 5.503087 6 C pz 257 4.766504 10 C px
229 4.309135 9 C py 142 3.540245 6 C py
198 2.999413 8 C s 141 2.771966 6 C px
Vector 70 Occ=0.000000D+00 E= 1.019368D-01
MO Center= -1.7D-01, 3.5D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.549873 5 C s 227 -21.051153 9 C s
285 11.116463 11 N s 230 -9.346925 9 C pz
200 -8.037392 8 C py 228 -8.032890 9 C px
142 7.414260 6 C py 259 7.027495 10 C pz
199 6.063994 8 C px 257 6.074344 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079124D-01
MO Center= 5.8D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.082378 5 C px 257 -2.354136 10 C px
114 -2.179320 5 C pz 259 2.141572 10 C pz
343 -1.975047 13 O s 314 1.867553 12 O s
286 -1.825080 11 N px 111 1.805109 5 C s
258 -1.605687 10 C py 143 1.493886 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.119125D-01
MO Center= -4.0D-01, 3.2D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.841960 2 N s 169 -5.464397 7 C s
227 5.194513 9 C s 258 -4.996580 10 C py
411 -4.574220 17 H s 14 -4.200644 1 O s
401 3.601760 16 H s 230 3.187499 9 C pz
142 -3.139137 6 C py 199 -2.988647 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140253D-01
MO Center= 5.0D-01, 6.4D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.796112 12 O s 343 -3.745219 13 O s
286 -2.609205 11 N px 288 1.905388 11 N pz
141 -1.807998 6 C px 170 1.733564 7 C px
143 1.287192 6 C pz 287 -1.267279 11 N py
172 -1.214093 7 C pz 315 -1.147864 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221740D-01
MO Center= -2.9D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.897135 5 C s 169 -9.733745 7 C s
171 -9.733065 7 C py 142 8.679055 6 C py
401 7.866421 16 H s 285 -6.551595 11 N s
43 -5.519509 2 N s 229 -5.438785 9 C py
228 4.574537 9 C px 258 4.522117 10 C py
Vector 75 Occ=0.000000D+00 E= 1.235373D-01
MO Center= 2.6D-02, 4.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.833927 9 C px 343 -4.813595 13 O s
314 4.698907 12 O s 286 -4.542351 11 N px
230 -3.724150 9 C pz 288 3.330136 11 N pz
199 -2.465779 8 C px 229 2.222741 9 C py
287 -2.165849 11 N py 201 2.031659 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.305216D-01
MO Center= -9.0D-01, 1.5D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.469893 7 C s 111 -16.677041 5 C s
391 -9.743455 15 H s 171 -8.459788 7 C py
227 -8.143832 9 C s 200 -8.081525 8 C py
143 -7.728951 6 C pz 401 7.676039 16 H s
141 -6.822480 6 C px 229 -6.760602 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439318D-01
MO Center= -1.5D-01, 7.4D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.953011 7 C s 227 -19.880847 9 C s
200 -15.284298 8 C py 43 -12.914683 2 N s
114 -9.265663 5 C pz 199 7.939322 8 C px
229 -7.728145 9 C py 170 6.571909 7 C px
230 -5.992047 9 C pz 172 5.520130 7 C pz
Vector 78 Occ=0.000000D+00 E= 1.480007D-01
MO Center= 8.6D-02, 3.0D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.397272 7 C s 227 -18.470713 9 C s
111 -15.160133 5 C s 200 -10.965658 8 C py
199 10.093292 8 C px 229 -9.841693 9 C py
230 -9.662667 9 C pz 201 7.480715 8 C pz
171 -5.164214 7 C py 258 5.094002 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511645D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.573083 8 C px 228 -5.176735 9 C px
170 -4.588796 7 C px 112 -4.524115 5 C px
257 4.527353 10 C px 141 4.475429 6 C px
172 3.716991 7 C pz 201 -3.544261 8 C pz
143 -3.453812 6 C pz 259 -3.450539 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.514817D-01
MO Center= -1.7D-01, -3.0D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.491611 5 C s 43 -16.805580 2 N s
169 -16.417432 7 C s 143 8.157418 6 C pz
142 5.952946 6 C py 285 -5.331542 11 N s
14 5.192585 1 O s 114 -5.142628 5 C pz
259 4.759205 10 C pz 227 -3.957737 9 C s
Vector 81 Occ=0.000000D+00 E= 1.608861D-01
MO Center= -2.6D-01, 2.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.474780 9 C s 111 -27.277379 5 C s
200 21.228537 8 C py 172 -15.010503 7 C pz
199 -11.649454 8 C px 230 10.655284 9 C pz
170 -10.079120 7 C px 169 -9.942756 7 C s
285 -8.110332 11 N s 142 -7.467014 6 C py
Vector 82 Occ=0.000000D+00 E= 1.660255D-01
MO Center= 6.8D-02, 3.9D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.251439 7 C s 111 17.092589 5 C s
285 -11.972372 11 N s 230 8.899933 9 C pz
227 8.005010 9 C s 113 6.246877 5 C py
200 6.145492 8 C py 171 5.780214 7 C py
228 5.801145 9 C px 45 -5.114336 2 N py
Vector 83 Occ=0.000000D+00 E= 1.728264D-01
MO Center= -4.4D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.888339 5 C s 314 -4.479806 12 O s
343 3.995275 13 O s 286 3.877161 11 N px
227 -3.768215 9 C s 228 -3.293818 9 C px
288 -3.048978 11 N pz 112 2.921330 5 C px
230 2.819390 9 C pz 172 2.308359 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762556D-01
MO Center= 2.6D-01, 5.6D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.914540 9 C s 169 -23.423515 7 C s
200 16.532058 8 C py 229 15.135698 9 C py
172 -13.730868 7 C pz 170 -13.149416 7 C px
111 -12.558960 5 C s 142 -10.412489 6 C py
140 -7.540557 6 C s 43 7.225322 2 N s
Vector 85 Occ=0.000000D+00 E= 1.771261D-01
MO Center= -6.3D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.182356 5 C s 169 -40.985369 7 C s
227 -23.397777 9 C s 142 19.980118 6 C py
172 12.429866 7 C pz 114 12.192475 5 C pz
143 10.179915 6 C pz 230 8.353783 9 C pz
170 8.233396 7 C px 113 8.145038 5 C py
Vector 86 Occ=0.000000D+00 E= 1.863590D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.930646 7 C s 227 -19.732622 9 C s
200 -11.332656 8 C py 230 -10.742948 9 C pz
199 8.383104 8 C px 142 6.601496 6 C py
229 -6.515022 9 C py 170 6.150172 7 C px
228 -5.425826 9 C px 172 5.369297 7 C pz
Vector 87 Occ=0.000000D+00 E= 1.981958D-01
MO Center= -5.3D-01, -6.0D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.720067 11 N s 227 6.279999 9 C s
229 6.047287 9 C py 230 -5.120501 9 C pz
112 -4.632267 5 C px 111 -3.895552 5 C s
170 -3.841674 7 C px 343 -3.758019 13 O s
43 -3.271169 2 N s 172 -3.176552 7 C pz
Vector 88 Occ=0.000000D+00 E= 1.984995D-01
MO Center= 2.7D-01, 4.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.566603 9 C s 285 16.310130 11 N s
229 12.345636 9 C py 169 -11.976455 7 C s
200 10.839770 8 C py 228 -10.314169 9 C px
172 -9.976765 7 C pz 111 -8.807460 5 C s
170 -8.806586 7 C px 43 -7.389478 2 N s
Vector 89 Occ=0.000000D+00 E= 2.056840D-01
MO Center= -3.6D-01, 5.9D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 25.207725 9 C s 169 -18.487343 7 C s
200 14.162076 8 C py 172 -13.601784 7 C pz
229 11.573184 9 C py 170 -10.315511 7 C px
43 -10.007783 2 N s 111 -8.034282 5 C s
142 -7.824212 6 C py 140 -7.690835 6 C s
Vector 90 Occ=0.000000D+00 E= 2.204692D-01
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.324537 5 C s 169 -23.480692 7 C s
43 -13.619529 2 N s 142 10.635372 6 C py
258 -6.852933 10 C py 285 -6.757264 11 N s
391 -5.966648 15 H s 201 -5.244185 8 C pz
230 5.270090 9 C pz 411 -5.076569 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283556D-01
MO Center= 2.7D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.225501 5 C s 227 -14.358102 9 C s
43 -11.583695 2 N s 200 -7.637901 8 C py
285 -7.494729 11 N s 172 7.227418 7 C pz
140 6.463836 6 C s 142 6.395562 6 C py
170 6.221648 7 C px 229 -6.201379 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356265D-01
MO Center= 6.5D-02, -2.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.049587 9 C s 111 -17.388066 5 C s
285 -9.544766 11 N s 43 8.833961 2 N s
230 8.555397 9 C pz 259 -7.216774 10 C pz
228 6.160818 9 C px 200 5.910185 8 C py
142 -5.794857 6 C py 170 -5.233822 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394487D-01
MO Center= 1.8D-01, -3.2D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.440916 5 C s 169 -5.176516 7 C s
44 -3.202698 2 N px 200 2.654840 8 C py
201 -2.248851 8 C pz 230 2.245540 9 C pz
142 2.082996 6 C py 286 -1.743820 11 N px
172 1.451893 7 C pz 15 1.426667 1 O px
Vector 94 Occ=0.000000D+00 E= 2.481162D-01
MO Center= -7.9D-01, 5.6D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.835798 5 C s 169 -46.939402 7 C s
142 22.699016 6 C py 227 -15.099239 9 C s
230 14.068800 9 C pz 143 12.781832 6 C pz
228 11.644152 9 C px 172 9.780949 7 C pz
114 8.766307 5 C pz 170 7.850071 7 C px
Vector 95 Occ=0.000000D+00 E= 2.516757D-01
MO Center= 4.7D-01, -5.0D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.831798 5 C s 169 -16.586586 7 C s
227 -12.474230 9 C s 142 8.992994 6 C py
143 6.882084 6 C pz 170 5.863573 7 C px
172 4.721085 7 C pz 257 4.148850 10 C px
44 -4.117284 2 N px 230 3.319021 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.591354D-01
MO Center= -8.4D-01, 2.6D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.148952 7 C s 43 -9.846369 2 N s
111 -8.509253 5 C s 258 7.676118 10 C py
114 -7.155905 5 C pz 285 -6.391556 11 N s
14 6.196514 1 O s 401 -5.858301 16 H s
229 -5.291969 9 C py 171 4.986700 7 C py
Vector 97 Occ=0.000000D+00 E= 2.611374D-01
MO Center= 2.7D-01, 6.2D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 69.110340 5 C s 227 -43.850520 9 C s
169 -19.254563 7 C s 200 -19.168555 8 C py
172 17.954558 7 C pz 142 17.001881 6 C py
143 13.354918 6 C pz 259 11.412176 10 C pz
257 10.804024 10 C px 170 9.951796 7 C px
Vector 98 Occ=0.000000D+00 E= 2.656578D-01
MO Center= 9.6D-01, -1.0D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.289103 11 N px 343 5.756796 13 O s
314 -5.690723 12 O s 112 5.321846 5 C px
288 -5.306739 11 N pz 257 -3.700226 10 C px
287 3.494021 11 N py 44 -3.163896 2 N px
170 2.733761 7 C px 114 -2.528662 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.698369D-01
MO Center= -3.4D-01, -1.9D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -22.412665 9 C s 111 21.178472 5 C s
171 -9.063878 7 C py 142 8.082124 6 C py
170 8.014436 7 C px 143 7.372733 6 C pz
257 6.755496 10 C px 200 -6.685243 8 C py
229 -6.592460 9 C py 401 6.197129 16 H s
Vector 100 Occ=0.000000D+00 E= 2.764516D-01
MO Center= -4.2D-01, 1.9D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.864175 7 C s 227 -33.597021 9 C s
111 -22.484322 5 C s 200 -20.500669 8 C py
229 -18.544484 9 C py 171 -16.412234 7 C py
170 14.654928 7 C px 258 13.728085 10 C py
199 13.495127 8 C px 142 12.717112 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805541D-01
MO Center= 5.7D-01, 1.6D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.897506 9 C s 111 -25.259606 5 C s
200 17.768197 8 C py 285 -15.735034 11 N s
230 15.434290 9 C pz 199 -12.762764 8 C px
172 -12.129255 7 C pz 228 12.100287 9 C px
169 -11.465126 7 C s 170 -8.244100 7 C px
Vector 102 Occ=0.000000D+00 E= 2.863395D-01
MO Center= 5.4D-01, -7.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.067814 11 N s 114 -10.575367 5 C pz
43 -8.011602 2 N s 46 6.516641 2 N pz
112 -6.224887 5 C px 259 5.154215 10 C pz
44 4.998763 2 N px 140 -4.988935 6 C s
172 -4.732816 7 C pz 230 -4.745451 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.926812D-01
MO Center= 3.4D-01, -8.9D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.178947 5 C s 114 8.991729 5 C pz
285 8.113041 11 N s 230 8.049760 9 C pz
172 7.269831 7 C pz 171 6.829667 7 C py
113 6.246733 5 C py 227 -6.085458 9 C s
223 -6.006676 9 C s 259 -5.956860 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.003568D-01
MO Center= 7.5D-01, -3.7D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -5.109403 5 C pz 112 5.059091 5 C px
44 -3.453612 2 N px 46 3.130099 2 N pz
141 -2.453801 6 C px 259 2.261137 10 C pz
143 2.008429 6 C pz 113 1.959590 5 C py
201 1.890184 8 C pz 169 1.865815 7 C s
Vector 105 Occ=0.000000D+00 E= 3.087799D-01
MO Center= -3.5D-01, 7.0D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.453562 5 C s 227 -27.448848 9 C s
142 17.749880 6 C py 172 15.230627 7 C pz
169 -13.941225 7 C s 170 11.868175 7 C px
200 -7.569440 8 C py 259 6.081006 10 C pz
140 5.649531 6 C s 194 5.613306 8 C s
Vector 106 Occ=0.000000D+00 E= 3.098164D-01
MO Center= -3.5D-01, 5.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 36.249452 7 C s 227 -22.358556 9 C s
230 -18.510160 9 C pz 200 -17.916653 8 C py
111 -15.547718 5 C s 199 12.838231 8 C px
228 -11.009026 9 C px 259 8.676492 10 C pz
114 -8.308057 5 C pz 45 -8.039934 2 N py
Vector 107 Occ=0.000000D+00 E= 3.117670D-01
MO Center= 1.0D+00, -1.5D-01, 1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.126739 7 C s 111 -7.022216 5 C s
199 6.036176 8 C px 227 -5.903148 9 C s
228 -5.051943 9 C px 114 -4.419832 5 C pz
230 -4.405568 9 C pz 200 -4.147233 8 C py
229 -3.044168 9 C py 259 3.021552 10 C pz
Vector 108 Occ=0.000000D+00 E= 3.235905D-01
MO Center= 1.2D+00, 5.4D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.937730 9 C pz 314 -6.393555 12 O s
228 -6.149998 9 C px 343 6.179200 13 O s
286 5.757037 11 N px 201 -4.367404 8 C pz
288 -4.271481 11 N pz 199 3.624694 8 C px
200 3.580502 8 C py 227 3.048330 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349321D-01
MO Center= 7.8D-01, 2.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.327371 7 C s 111 17.234689 5 C s
114 8.216842 5 C pz 200 6.757303 8 C py
46 -5.808943 2 N pz 72 -4.977125 3 O s
44 -4.704540 2 N px 112 4.348647 5 C px
113 4.154369 5 C py 285 -4.124455 11 N s
Vector 110 Occ=0.000000D+00 E= 3.413172D-01
MO Center= -8.0D-02, 6.2D-02, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.586387 5 C s 169 -24.807751 7 C s
229 13.061952 9 C py 258 -11.555128 10 C py
171 10.482344 7 C py 72 -9.533144 3 O s
43 8.126407 2 N s 114 5.672739 5 C pz
401 -5.645460 16 H s 411 -5.458622 17 H s
Vector 111 Occ=0.000000D+00 E= 3.468149D-01
MO Center= 1.7D-02, 9.6D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.106734 5 C s 142 8.982922 6 C py
114 -7.969784 5 C pz 169 -7.612126 7 C s
257 6.884243 10 C px 198 6.328014 8 C s
391 -6.346138 15 H s 259 6.161040 10 C pz
229 6.093859 9 C py 201 -5.837689 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.618677D-01
MO Center= 1.1D-01, 8.8D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.592919 10 C pz 228 -10.252475 9 C px
169 -10.055701 7 C s 43 9.605291 2 N s
230 -9.429659 9 C pz 111 9.175891 5 C s
257 7.697160 10 C px 229 7.151538 9 C py
171 5.910081 7 C py 285 5.875849 11 N s
Vector 113 Occ=0.000000D+00 E= 3.676313D-01
MO Center= -5.5D-01, 3.4D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.124548 5 C s 227 -16.857118 9 C s
43 8.419039 2 N s 285 7.569969 11 N s
14 -6.776335 1 O s 45 -6.103696 2 N py
72 -6.090755 3 O s 169 -5.876266 7 C s
142 5.779725 6 C py 143 5.582482 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.780848D-01
MO Center= -4.1D-01, 1.0D+00, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.071516 9 C s 111 -14.590967 5 C s
200 11.706368 8 C py 172 -9.424139 7 C pz
169 -9.107355 7 C s 285 8.253661 11 N s
140 -7.761530 6 C s 229 7.422508 9 C py
170 -7.295411 7 C px 142 -6.894870 6 C py
Vector 115 Occ=0.000000D+00 E= 3.851565D-01
MO Center= -1.2D+00, 3.9D-03, -1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.713923 5 C s 169 -44.117239 7 C s
43 -26.715738 2 N s 72 18.853794 3 O s
285 15.464396 11 N s 142 14.466127 6 C py
229 10.931278 9 C py 227 -10.072215 9 C s
257 8.947837 10 C px 259 8.557322 10 C pz
Vector 116 Occ=0.000000D+00 E= 3.902153D-01
MO Center= 4.8D-01, -2.8D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 54.354190 9 C s 111 -37.741608 5 C s
200 26.514718 8 C py 43 19.621480 2 N s
142 -18.304632 6 C py 172 -17.673870 7 C pz
170 -16.320130 7 C px 199 -14.726375 8 C px
169 -13.493833 7 C s 14 -12.694595 1 O s
Vector 117 Occ=0.000000D+00 E= 3.997122D-01
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.720900 7 C s 230 -19.249058 9 C pz
227 -15.490630 9 C s 228 -13.135152 9 C px
111 -11.671509 5 C s 287 -9.591936 11 N py
372 9.556767 14 O s 199 8.032019 8 C px
200 -7.058371 8 C py 201 6.905487 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123003D-01
MO Center= 1.1D+00, -9.5D-01, 9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.315770 11 N s 111 -34.561829 5 C s
169 14.674813 7 C s 343 -12.678814 13 O s
314 -12.557106 12 O s 227 12.300019 9 C s
228 -11.611535 9 C px 229 11.138692 9 C py
172 -9.911033 7 C pz 140 -9.461302 6 C s
Vector 119 Occ=0.000000D+00 E= 4.253762D-01
MO Center= -4.1D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.534164 5 C s 285 -20.046994 11 N s
169 -17.066437 7 C s 252 11.232891 10 C s
72 9.788857 3 O s 227 -9.543675 9 C s
136 9.343648 6 C s 143 8.562609 6 C pz
230 8.230776 9 C pz 43 -7.980409 2 N s
Vector 120 Occ=0.000000D+00 E= 4.315866D-01
MO Center= 3.4D-01, 3.1D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.543918 13 O s 314 9.600408 12 O s
111 -7.112129 5 C s 286 -6.770900 11 N px
288 5.301232 11 N pz 230 -4.331648 9 C pz
169 4.296781 7 C s 287 -3.812316 11 N py
43 3.175406 2 N s 142 -2.281511 6 C py
Vector 121 Occ=0.000000D+00 E= 4.376155D-01
MO Center= -9.6D-01, -8.7D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.657522 1 O s 111 24.443236 5 C s
43 -20.589634 2 N s 45 19.395394 2 N py
72 -16.071757 3 O s 142 13.463510 6 C py
227 -11.173434 9 C s 285 -11.156706 11 N s
44 -9.126996 2 N px 143 8.159253 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.417336D-01
MO Center= -2.5D-01, 7.0D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.129490 5 C s 169 -30.746575 7 C s
285 -15.893780 11 N s 230 14.172675 9 C pz
72 10.647477 3 O s 228 10.686913 9 C px
142 10.466216 6 C py 43 -8.610485 2 N s
223 7.541450 9 C s 194 7.187377 8 C s
Vector 123 Occ=0.000000D+00 E= 4.516252D-01
MO Center= 6.4D-01, -1.0D-02, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.784200 13 O s 314 15.696941 12 O s
286 -10.475079 11 N px 288 7.802207 11 N pz
287 -4.913679 11 N py 112 -3.354325 5 C px
111 -3.188797 5 C s 169 2.794416 7 C s
315 -2.707479 12 O px 346 2.319914 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.635612D-01
MO Center= -8.7D-01, 7.1D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.835679 7 C s 111 -8.816298 5 C s
227 -6.969516 9 C s 200 -6.370882 8 C py
230 -5.698515 9 C pz 90 -5.636799 4 H s
199 4.534282 8 C px 223 4.438349 9 C s
286 4.020419 11 N px 143 -3.798510 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.641317D-01
MO Center= -2.1D-01, 6.5D-01, 1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.820621 12 O s 343 -8.763311 13 O s
286 -5.201525 11 N px 288 4.099830 11 N pz
287 -2.800661 11 N py 169 2.497427 7 C s
111 -1.789994 5 C s 199 1.697820 8 C px
228 -1.523238 9 C px 315 -1.486438 12 O px
Vector 126 Occ=0.000000D+00 E= 4.886254D-01
MO Center= -1.9D-01, 4.7D-01, 2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.409422 7 C s 111 23.678735 5 C s
285 -9.233082 11 N s 165 8.739267 7 C s
230 7.536142 9 C pz 43 -7.110408 2 N s
252 5.810604 10 C s 229 5.460473 9 C py
72 5.299811 3 O s 142 5.105491 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946099D-01
MO Center= 8.3D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.627835 13 O s 111 3.411114 5 C s
286 3.318757 11 N px 314 -3.303098 12 O s
169 -3.188954 7 C s 230 2.538870 9 C pz
288 -2.165299 11 N pz 257 1.824348 10 C px
114 1.623917 5 C pz 287 1.598454 11 N py
Vector 128 Occ=0.000000D+00 E= 5.063245D-01
MO Center= -3.3D-01, 6.7D-02, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.342137 7 C s 285 19.202402 11 N s
43 -14.834178 2 N s 111 -14.786536 5 C s
227 -10.270179 9 C s 230 -10.246829 9 C pz
200 -9.621597 8 C py 223 -9.001558 9 C s
114 -8.136877 5 C pz 107 7.477624 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079280D-01
MO Center= -3.6D-01, 8.1D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.109966 9 C s 169 -28.021869 7 C s
200 22.241801 8 C py 199 -13.609346 8 C px
172 -13.426053 7 C pz 230 13.358595 9 C pz
170 -10.491661 7 C px 111 -9.338740 5 C s
229 9.021195 9 C py 107 6.930238 5 C s
Vector 130 Occ=0.000000D+00 E= 5.160893D-01
MO Center= -6.6D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.766302 11 N s 169 6.490152 7 C s
43 -5.570582 2 N s 111 -5.217057 5 C s
107 3.311353 5 C s 228 -3.140211 9 C px
343 -3.041251 13 O s 199 2.687919 8 C px
223 -2.414060 9 C s 114 -2.368158 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297273D-01
MO Center= -2.5D-01, 6.8D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.497253 5 C s 227 -11.123201 9 C s
285 8.992573 11 N s 223 8.130318 9 C s
72 7.851338 3 O s 136 7.488002 6 C s
43 -6.819070 2 N s 169 -6.751207 7 C s
228 -6.328866 9 C px 230 -6.038904 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315020D-01
MO Center= -3.6D-01, 7.8D-01, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.861851 5 C s 169 -8.843755 7 C s
107 -7.390098 5 C s 136 5.545514 6 C s
223 5.286528 9 C s 229 5.249798 9 C py
72 5.074030 3 O s 257 4.635980 10 C px
194 -4.324325 8 C s 228 -4.309732 9 C px
Vector 133 Occ=0.000000D+00 E= 5.390749D-01
MO Center= -4.3D-01, 1.7D-01, -4.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.049143 9 C s 169 -14.053724 7 C s
229 10.048855 9 C py 223 -9.713083 9 C s
200 9.358341 8 C py 171 8.838205 7 C py
107 -8.255292 5 C s 170 -8.276821 7 C px
142 -7.513353 6 C py 44 6.555994 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491274D-01
MO Center= -4.5D-02, 8.5D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.072101 2 N s 111 5.932794 5 C s
72 -4.112899 3 O s 227 -3.539566 9 C s
114 3.518248 5 C pz 142 3.080494 6 C py
169 -2.968001 7 C s 172 2.415617 7 C pz
46 -2.247019 2 N pz 112 2.168784 5 C px
Vector 135 Occ=0.000000D+00 E= 5.507766D-01
MO Center= -2.2D-01, 5.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.675395 2 N s 72 -12.269808 3 O s
111 11.954209 5 C s 114 9.667398 5 C pz
227 -8.843611 9 C s 44 -6.789627 2 N px
142 6.752709 6 C py 285 6.322784 11 N s
46 -6.180130 2 N pz 112 5.832757 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750465D-01
MO Center= -8.3D-02, 3.6D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.261126 2 N s 107 -8.657442 5 C s
285 6.685182 11 N s 72 -6.415532 3 O s
194 -5.714783 8 C s 165 5.214082 7 C s
45 4.003098 2 N py 227 -3.693266 9 C s
136 3.655303 6 C s 343 -3.477004 13 O s
Vector 137 Occ=0.000000D+00 E= 5.768094D-01
MO Center= -4.6D-01, 2.9D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.801663 2 N s 107 -12.978961 5 C s
72 -10.546728 3 O s 285 10.447117 11 N s
165 7.231284 7 C s 194 -7.047725 8 C s
227 -6.296042 9 C s 45 5.925316 2 N py
142 5.805593 6 C py 136 5.630574 6 C s
Vector 138 Occ=0.000000D+00 E= 5.809219D-01
MO Center= -7.0D-01, 7.3D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.732573 2 N s 107 -3.695808 5 C s
72 -2.887224 3 O s 285 2.780075 11 N s
142 2.175130 6 C py 44 -1.927825 2 N px
165 1.879713 7 C s 314 -1.874853 12 O s
114 1.833205 5 C pz 172 1.816777 7 C pz
Vector 139 Occ=0.000000D+00 E= 6.013919D-01
MO Center= -8.3D-01, 5.3D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 29.009441 9 C s 200 15.173306 8 C py
169 -15.078872 7 C s 111 -14.707993 5 C s
172 -12.666393 7 C pz 252 11.012058 10 C s
230 10.528180 9 C pz 142 -10.473512 6 C py
258 -10.159030 10 C py 199 -9.307338 8 C px
Vector 140 Occ=0.000000D+00 E= 6.123272D-01
MO Center= -5.8D-02, 9.8D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.406676 8 C s 43 11.918246 2 N s
111 11.959972 5 C s 227 -11.734084 9 C s
142 10.156501 6 C py 165 -9.356104 7 C s
285 -8.148838 11 N s 170 7.538824 7 C px
72 -7.049192 3 O s 172 6.630249 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.322370D-01
MO Center= -1.5D+00, 2.6D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.651293 12 O s 343 -3.391106 13 O s
228 2.652034 9 C px 286 -2.651733 11 N px
288 1.791855 11 N pz 230 -1.344640 9 C pz
257 -1.195387 10 C px 287 -1.181589 11 N py
199 -1.115919 8 C px 194 0.879429 8 C s
Vector 142 Occ=0.000000D+00 E= 6.338963D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.608838 7 C s 171 -16.688098 7 C py
227 -11.665665 9 C s 229 -11.484433 9 C py
142 10.385153 6 C py 111 -10.253419 5 C s
165 -9.016974 7 C s 170 8.695945 7 C px
401 8.093439 16 H s 113 -7.832598 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371101D-01
MO Center= 1.8D-01, 5.8D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.245235 7 C s 111 -7.778114 5 C s
227 -7.525604 9 C s 171 -6.221042 7 C py
229 -4.783120 9 C py 230 -4.752962 9 C pz
194 -4.561151 8 C s 200 -4.525619 8 C py
199 4.137713 8 C px 113 -3.878736 5 C py
Vector 144 Occ=0.000000D+00 E= 6.383847D-01
MO Center= -2.3D-02, 6.9D-01, 6.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.438357 7 C s 111 -15.000222 5 C s
227 -13.631558 9 C s 230 -11.658130 9 C pz
200 -10.867878 8 C py 194 -10.301578 8 C s
199 8.247847 8 C px 285 -6.469399 11 N s
252 -6.275583 10 C s 229 -6.243389 9 C py
Vector 145 Occ=0.000000D+00 E= 6.539203D-01
MO Center= -4.0D-01, -4.8D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.849916 11 N s 252 -8.680890 10 C s
136 8.151163 6 C s 281 -7.471098 11 N s
200 4.013245 8 C py 227 3.879992 9 C s
39 3.609642 2 N s 109 -3.617864 5 C py
14 -3.569145 1 O s 194 -3.463879 8 C s
Vector 146 Occ=0.000000D+00 E= 6.739159D-01
MO Center= -3.1D-01, 1.3D-01, 2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.470421 5 C s 169 -17.860507 7 C s
227 -14.845720 9 C s 107 13.027282 5 C s
142 10.892633 6 C py 43 -9.506205 2 N s
172 7.972660 7 C pz 165 7.130822 7 C s
258 -6.130622 10 C py 170 5.157865 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762486D-01
MO Center= -5.0D-03, 3.3D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 35.999901 5 C s 169 -16.360332 7 C s
227 -15.248045 9 C s 107 12.540171 5 C s
142 10.952254 6 C py 43 -8.973889 2 N s
165 7.982058 7 C s 172 7.989003 7 C pz
170 5.698163 7 C px 258 -5.569983 10 C py
Vector 148 Occ=0.000000D+00 E= 6.851970D-01
MO Center= -9.3D-01, 1.0D+00, -6.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.032490 7 C s 165 12.564184 7 C s
227 -10.976265 9 C s 223 -10.405377 9 C s
136 -10.261450 6 C s 252 6.876696 10 C s
200 -6.826521 8 C py 107 -6.671592 5 C s
229 -6.357247 9 C py 168 -5.824470 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.932659D-01
MO Center= -7.7D-01, 3.1D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.481739 5 C s 227 -13.021717 9 C s
14 -10.462517 1 O s 169 -10.066771 7 C s
257 8.985655 10 C px 45 -8.626988 2 N py
259 8.528866 10 C pz 107 8.323226 5 C s
172 7.826062 7 C pz 223 7.137566 9 C s
Vector 150 Occ=0.000000D+00 E= 7.120420D-01
MO Center= -3.6D-01, 1.8D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.629620 9 C s 252 -12.183547 10 C s
136 -10.829895 6 C s 194 -9.311999 8 C s
165 8.998083 7 C s 39 5.927984 2 N s
111 -5.548206 5 C s 43 4.450638 2 N s
226 -4.293262 9 C pz 255 -4.179471 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.190326D-01
MO Center= -5.2D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.454050 5 C s 46 -1.310537 2 N pz
112 -1.229410 5 C px 228 1.155345 9 C px
282 1.083063 11 N px 114 1.068110 5 C pz
39 1.020539 2 N s 224 -0.986993 9 C px
44 0.927902 2 N px 284 -0.911998 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.251923D-01
MO Center= -4.5D-01, -2.1D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.289561 5 C s 252 18.933957 10 C s
169 -17.026854 7 C s 227 -15.000234 9 C s
142 9.785826 6 C py 39 8.769942 2 N s
223 -7.471825 9 C s 72 -7.237703 3 O s
143 7.071338 6 C pz 136 6.993729 6 C s
Vector 153 Occ=0.000000D+00 E= 7.552050D-01
MO Center= 4.6D-01, -2.0D-01, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.631664 9 C py 109 7.127676 5 C py
255 -6.843136 10 C pz 111 6.335289 5 C s
285 6.325235 11 N s 253 -6.037128 10 C px
227 -5.827718 9 C s 226 -5.681873 9 C pz
108 -5.504480 5 C px 194 5.082658 8 C s
Vector 154 Occ=0.000000D+00 E= 7.624654D-01
MO Center= 1.4D-01, 6.0D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.164930 13 O s 314 -1.586471 12 O s
310 1.269742 12 O s 339 -1.109340 13 O s
226 -1.043216 9 C pz 197 1.029646 8 C pz
288 -0.954368 11 N pz 196 -0.924876 8 C py
195 -0.801707 8 C px 166 0.789954 7 C px
Vector 155 Occ=0.000000D+00 E= 7.659329D-01
MO Center= 1.0D-01, -1.4D-01, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.453280 9 C s 252 -9.823782 10 C s
136 9.316919 6 C s 109 -9.208820 5 C py
281 8.619943 11 N s 111 6.966120 5 C s
108 5.225244 5 C px 138 -5.114349 6 C py
169 -4.943716 7 C s 285 -4.906036 11 N s
Vector 156 Occ=0.000000D+00 E= 7.730914D-01
MO Center= -1.3D+00, -3.1D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.045921 5 C px 343 2.766223 13 O s
314 -2.701265 12 O s 44 -2.514995 2 N px
114 -2.474419 5 C pz 286 2.338904 11 N px
46 2.062359 2 N pz 40 1.468577 2 N px
113 1.393901 5 C py 141 -1.288213 6 C px
Vector 157 Occ=0.000000D+00 E= 7.886934D-01
MO Center= 8.4D-01, -3.8D-01, 9.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.725592 11 N s 111 11.138603 5 C s
252 9.914545 10 C s 107 -8.477814 5 C s
314 -7.454756 12 O s 343 -7.354300 13 O s
226 6.420707 9 C pz 169 -6.286574 7 C s
227 -6.050178 9 C s 43 -5.427582 2 N s
Vector 158 Occ=0.000000D+00 E= 7.997425D-01
MO Center= 4.0D-01, -1.0D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.850116 10 C s 194 10.488491 8 C s
230 8.517594 9 C pz 111 7.425422 5 C s
372 -6.492913 14 O s 169 -6.067070 7 C s
228 6.094209 9 C px 285 -5.470425 11 N s
259 -5.051654 10 C pz 226 -4.991536 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.268558D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.663786 7 C s 111 -8.063495 5 C s
227 -7.993468 9 C s 107 6.465377 5 C s
285 6.200624 11 N s 223 -6.017795 9 C s
196 -5.686619 8 C py 200 -5.234806 8 C py
225 -5.206659 9 C py 229 -4.740747 9 C py
Vector 160 Occ=0.000000D+00 E= 8.513708D-01
MO Center= -1.5D-02, 3.3D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.557108 11 N s 165 5.409276 7 C s
227 -4.148507 9 C s 196 -4.110264 8 C py
223 -3.825950 9 C s 230 -3.696406 9 C pz
228 -3.504163 9 C px 195 3.191971 8 C px
226 -3.047780 9 C pz 197 2.917174 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.537632D-01
MO Center= 1.0D-01, 6.4D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.532476 7 C s 223 -6.928846 9 C s
227 -6.173300 9 C s 285 6.101456 11 N s
196 -5.903345 8 C py 195 5.221974 8 C px
230 -4.947606 9 C pz 225 -4.366311 9 C py
228 -4.057423 9 C px 226 -3.125126 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.724629D-01
MO Center= -1.7D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.596000 11 N px 284 -1.850755 11 N pz
339 1.795802 13 O s 314 -1.780192 12 O s
343 1.784230 13 O s 310 -1.607041 12 O s
137 -1.246293 6 C px 283 1.180510 11 N py
166 1.125223 7 C px 226 1.064377 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.922217D-01
MO Center= -6.2D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.643497 6 C py 167 -5.673140 7 C py
111 -5.211749 5 C s 197 5.233083 8 C pz
136 -4.493548 6 C s 169 4.388388 7 C s
195 4.127778 8 C px 109 4.015711 5 C py
372 -3.761615 14 O s 165 3.679755 7 C s
Vector 164 Occ=0.000000D+00 E= 9.119676D-01
MO Center= 3.2D-01, 4.3D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.694418 9 C s 285 -8.692528 11 N s
111 -5.477390 5 C s 230 4.906009 9 C pz
196 4.771245 8 C py 200 4.656900 8 C py
228 4.593147 9 C px 39 -4.535456 2 N s
109 -3.842664 5 C py 195 -3.182745 8 C px
Vector 165 Occ=0.000000D+00 E= 9.300085D-01
MO Center= -4.3D-01, 5.0D-03, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.897207 9 C s 136 5.273087 6 C s
110 -4.939260 5 C pz 169 -4.926783 7 C s
165 -4.396168 7 C s 43 -4.359201 2 N s
111 4.323589 5 C s 281 4.281001 11 N s
39 -4.004703 2 N s 252 -3.835557 10 C s
Vector 166 Occ=0.000000D+00 E= 9.326123D-01
MO Center= -4.1D-01, 1.1D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.773647 9 C s 136 5.929335 6 C s
111 5.113141 5 C s 169 -5.029399 7 C s
43 -4.862600 2 N s 165 -4.726873 7 C s
285 4.408164 11 N s 39 -4.302796 2 N s
281 4.201183 11 N s 109 -3.988526 5 C py
Vector 167 Occ=0.000000D+00 E= 9.499970D-01
MO Center= -9.8D-03, -2.0D-01, -6.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.227905 2 N s 110 2.539630 5 C pz
223 -2.447465 9 C s 194 2.310378 8 C s
43 1.834062 2 N s 72 -1.630455 3 O s
109 1.425177 5 C py 111 -1.230307 5 C s
138 1.145482 6 C py 196 -1.100766 8 C py
Vector 168 Occ=0.000000D+00 E= 9.574432D-01
MO Center= 8.1D-02, 1.2D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.568732 2 N s 165 -9.077122 7 C s
194 8.720778 8 C s 223 -6.332648 9 C s
111 -4.766009 5 C s 136 4.364565 6 C s
110 4.167395 5 C pz 109 4.010434 5 C py
227 3.838669 9 C s 167 3.798044 7 C py
Vector 169 Occ=0.000000D+00 E= 9.814589D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.854350 5 C s 169 -4.325490 7 C s
165 2.113995 7 C s 227 -1.988271 9 C s
143 1.736884 6 C pz 142 1.637178 6 C py
257 1.507458 10 C px 136 -1.429792 6 C s
69 -1.044245 3 O px 197 1.017016 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.843585D-01
MO Center= -1.6D+00, 1.4D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.359699 5 C s 169 -25.750409 7 C s
227 -10.867595 9 C s 142 9.787734 6 C py
143 8.538715 6 C pz 259 5.855266 10 C pz
107 -5.508300 5 C s 257 5.344756 10 C px
165 5.193305 7 C s 72 4.848670 3 O s
Vector 171 Occ=0.000000D+00 E= 9.916201D-01
MO Center= -2.1D-03, 2.6D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.133999 5 C s 169 -6.435480 7 C s
72 2.379694 3 O s 143 2.242991 6 C pz
227 -2.117445 9 C s 43 -1.997376 2 N s
194 1.970105 8 C s 314 -1.971199 12 O s
142 1.918701 6 C py 230 1.915848 9 C pz
Vector 172 Occ=0.000000D+00 E= 1.004736D+00
MO Center= 3.3D-01, 1.4D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.827085 5 C s 169 -7.270413 7 C s
197 -6.574432 8 C pz 368 6.113874 14 O s
72 5.961839 3 O s 194 5.933977 8 C s
165 -5.789535 7 C s 196 -5.602273 8 C py
225 -5.293793 9 C py 43 -5.099448 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013719D+00
MO Center= -4.4D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.464026 13 O s 46 -1.407859 2 N pz
11 1.342771 1 O px 44 1.279092 2 N px
111 -1.254683 5 C s 15 -1.120502 1 O px
284 1.100434 11 N pz 339 -1.071225 13 O s
112 -0.992938 5 C px 13 -0.980330 1 O pz
Vector 174 Occ=0.000000D+00 E= 1.024403D+00
MO Center= -4.2D-01, -5.1D-02, -5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.894372 3 O s 252 -6.979397 10 C s
43 -5.369192 2 N s 254 -4.248471 10 C py
107 4.114435 5 C s 165 -4.082628 7 C s
44 4.032053 2 N px 228 -3.827687 9 C px
230 -3.844998 9 C pz 285 3.594923 11 N s
Vector 175 Occ=0.000000D+00 E= 1.029912D+00
MO Center= 1.2D+00, -1.3D+00, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.094151 11 N s 343 -1.014909 13 O s
312 0.997416 12 O py 259 0.882022 10 C pz
341 -0.862946 13 O py 114 -0.801351 5 C pz
342 -0.779053 13 O pz 230 -0.748360 9 C pz
339 0.745282 13 O s 346 0.737175 13 O pz
Vector 176 Occ=0.000000D+00 E= 1.037751D+00
MO Center= -4.3D-01, 8.9D-01, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.368578 3 O s 43 -2.011268 2 N s
227 -1.809638 9 C s 111 1.736943 5 C s
282 -1.587186 11 N px 314 1.239658 12 O s
310 1.101366 12 O s 168 0.978077 7 C pz
284 0.964448 11 N pz 228 -0.957767 9 C px
Vector 177 Occ=0.000000D+00 E= 1.049105D+00
MO Center= 7.6D-01, 3.3D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.277907 6 C s 111 14.108779 5 C s
227 -13.436980 9 C s 43 -10.286682 2 N s
223 -9.448329 9 C s 252 8.919749 10 C s
107 -8.094698 5 C s 72 7.734783 3 O s
110 -7.216535 5 C pz 39 -6.594293 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064409D+00
MO Center= -2.1D-01, -9.0D-01, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.330692 9 C s 111 -11.968873 5 C s
107 8.263663 5 C s 229 6.946180 9 C py
14 -6.855874 1 O s 142 -5.614209 6 C py
172 -5.476694 7 C pz 200 5.203130 8 C py
223 -4.930870 9 C s 170 -4.826849 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067317D+00
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.010254 5 C s 343 4.307072 13 O s
194 -4.174746 8 C s 314 -4.102221 12 O s
252 -4.080341 10 C s 136 -3.525409 6 C s
282 3.370499 11 N px 310 -3.380429 12 O s
339 2.986752 13 O s 286 2.930480 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070549D+00
MO Center= -8.0D-01, -4.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.568024 5 C s 136 -18.415711 6 C s
194 -17.716076 8 C s 252 -16.184840 10 C s
223 15.223512 9 C s 165 14.767444 7 C s
43 -12.926709 2 N s 14 9.732187 1 O s
167 -8.211219 7 C py 254 -7.537763 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078271D+00
MO Center= 1.0D+00, 6.0D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.893472 5 C s 227 -20.592974 9 C s
165 12.130386 7 C s 252 -10.379714 10 C s
142 8.617188 6 C py 169 -8.388813 7 C s
172 7.324351 7 C pz 136 -7.274715 6 C s
223 6.135210 9 C s 230 -5.817599 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089520D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.676086 6 C s 223 -11.980243 9 C s
39 -11.874821 2 N s 14 10.825442 1 O s
109 -8.314067 5 C py 72 -7.437067 3 O s
45 7.343551 2 N py 194 7.225326 8 C s
165 -6.718544 7 C s 111 -5.681682 5 C s
Vector 183 Occ=0.000000D+00 E= 1.095908D+00
MO Center= -1.4D-02, 2.3D-01, 1.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.140109 10 C s 165 -9.776427 7 C s
136 9.223638 6 C s 194 8.668674 8 C s
223 -8.057817 9 C s 39 -5.389088 2 N s
110 -5.123516 5 C pz 107 -4.994373 5 C s
254 4.646650 10 C py 197 -3.926551 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.096253D+00
MO Center= -1.9D-02, 9.7D-02, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 29.703243 10 C s 165 -26.348828 7 C s
194 22.358396 8 C s 136 20.103211 6 C s
223 -17.466727 9 C s 107 -14.308974 5 C s
254 12.642369 10 C py 110 -11.222294 5 C pz
43 -10.858479 2 N s 285 -10.860876 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107749D+00
MO Center= 5.5D-01, -1.8D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.308401 10 C s 136 5.285492 6 C s
165 -5.218368 7 C s 194 4.956213 8 C s
223 -4.380746 9 C s 314 3.603595 12 O s
107 -3.214578 5 C s 254 3.029299 10 C py
343 -3.039021 13 O s 43 -2.898550 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116649D+00
MO Center= -1.0D-01, 2.9D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.727670 7 C s 136 -16.155244 6 C s
252 -11.883852 10 C s 107 9.272869 5 C s
223 8.515298 9 C s 169 -7.918275 7 C s
72 7.737967 3 O s 167 -7.192924 7 C py
227 7.090416 9 C s 14 -6.367572 1 O s
Vector 187 Occ=0.000000D+00 E= 1.119268D+00
MO Center= -1.2D-01, 6.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.065204 6 C s 111 14.313951 5 C s
169 -11.284505 7 C s 194 -10.023342 8 C s
223 9.423179 9 C s 110 9.201023 5 C pz
107 8.021508 5 C s 252 -7.987584 10 C s
39 7.860789 2 N s 285 -6.803394 11 N s
Vector 188 Occ=0.000000D+00 E= 1.128509D+00
MO Center= 1.2D+00, 3.9D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.598283 13 O s 314 8.260701 12 O s
286 -3.885566 11 N px 288 3.105405 11 N pz
228 -2.625234 9 C px 199 2.512573 8 C px
282 -2.296530 11 N px 287 -2.031385 11 N py
252 1.914838 10 C s 136 1.871379 6 C s
Vector 189 Occ=0.000000D+00 E= 1.135755D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.296016 10 C s 14 14.223597 1 O s
72 -13.632624 3 O s 45 10.818001 2 N py
223 9.843243 9 C s 110 6.470751 5 C pz
39 5.899856 2 N s 108 5.263142 5 C px
44 -5.108371 2 N px 227 5.090188 9 C s
Vector 190 Occ=0.000000D+00 E= 1.152892D+00
MO Center= 2.1D-01, 3.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.902729 7 C s 227 -25.436459 9 C s
200 -15.328942 8 C py 136 -14.134794 6 C s
43 11.965436 2 N s 199 10.242255 8 C px
109 9.233916 5 C py 230 -8.945602 9 C pz
229 -7.653521 9 C py 170 7.400711 7 C px
Vector 191 Occ=0.000000D+00 E= 1.154891D+00
MO Center= 1.1D+00, -2.9D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.026017 13 O s 314 -10.563011 12 O s
286 7.805732 11 N px 227 -5.828527 9 C s
288 -5.850024 11 N pz 169 5.305639 7 C s
287 3.750814 11 N py 339 -3.371382 13 O s
229 -3.294587 9 C py 199 3.260693 8 C px
Vector 192 Occ=0.000000D+00 E= 1.159661D+00
MO Center= 6.3D-01, -2.4D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.821980 11 N s 111 16.695662 5 C s
227 -15.222133 9 C s 314 9.466495 12 O s
200 -7.870336 8 C py 172 7.288403 7 C pz
39 -6.470064 2 N s 229 -6.162124 9 C py
223 5.778313 9 C s 142 5.631688 6 C py
Vector 193 Occ=0.000000D+00 E= 1.168924D+00
MO Center= -6.4D-01, -1.1D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.712580 7 C s 111 18.118152 5 C s
107 7.743780 5 C s 39 -6.997545 2 N s
200 6.004172 8 C py 14 -5.521060 1 O s
45 -5.404690 2 N py 229 4.551375 9 C py
230 4.181423 9 C pz 171 4.038668 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196648D+00
MO Center= 2.2D-01, 2.1D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.298847 5 C s 285 -15.644932 11 N s
169 -15.519003 7 C s 223 11.807034 9 C s
227 -9.964060 9 C s 252 -9.516622 10 C s
230 8.899640 9 C pz 72 7.331692 3 O s
228 7.361967 9 C px 142 7.013858 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197593D+00
MO Center= -4.7D-01, 6.3D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.226568 10 C s 136 19.949053 6 C s
43 -14.240441 2 N s 165 -14.265183 7 C s
223 -11.539869 9 C s 254 7.020209 10 C py
111 6.498144 5 C s 72 6.454516 3 O s
114 -6.061160 5 C pz 226 5.962415 9 C pz
Vector 196 Occ=0.000000D+00 E= 1.202958D+00
MO Center= 3.0D-01, 3.1D-03, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.859749 13 O s 314 -5.751658 12 O s
43 4.268111 2 N s 286 3.829225 11 N px
288 -3.415982 11 N pz 285 -3.113388 11 N s
339 -2.354285 13 O s 227 2.092709 9 C s
223 -2.053100 9 C s 287 2.016753 11 N py
Vector 197 Occ=0.000000D+00 E= 1.207633D+00
MO Center= -1.3D-01, -3.1D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.365235 9 C s 43 17.038550 2 N s
285 -12.577478 11 N s 223 -10.967017 9 C s
111 -9.951367 5 C s 14 -9.443470 1 O s
200 8.070757 8 C py 230 7.644112 9 C pz
169 -7.039495 7 C s 72 -6.576532 3 O s
Vector 198 Occ=0.000000D+00 E= 1.223113D+00
MO Center= 1.9D-01, 6.7D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.311243 7 C s 227 -15.353490 9 C s
200 -10.490609 8 C py 107 8.770543 5 C s
194 -8.795763 8 C s 72 -7.272831 3 O s
285 7.297719 11 N s 230 -6.778860 9 C pz
199 6.578574 8 C px 14 6.080904 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230234D+00
MO Center= -7.3D-02, 2.1D-01, -2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.716153 9 C s 227 16.135721 9 C s
169 -11.501976 7 C s 194 -10.874949 8 C s
200 10.104612 8 C py 43 8.235167 2 N s
72 -7.170394 3 O s 172 -6.627352 7 C pz
111 -6.578296 5 C s 199 -5.930069 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242669D+00
MO Center= -2.0D-01, -6.9D-02, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.445185 5 C s 136 10.890915 6 C s
109 -10.543070 5 C py 255 9.782264 10 C pz
252 -9.676380 10 C s 253 9.396409 10 C px
72 8.388857 3 O s 165 -7.902707 7 C s
108 7.346040 5 C px 223 -6.493031 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252160D+00
MO Center= 4.0D-01, -4.1D-02, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.720651 7 C s 314 -7.641964 12 O s
107 -6.898326 5 C s 194 6.632355 8 C s
165 -6.482446 7 C s 223 -6.115250 9 C s
343 6.083460 13 O s 136 5.809210 6 C s
227 -4.320335 9 C s 286 4.322081 11 N px
Vector 202 Occ=0.000000D+00 E= 1.254900D+00
MO Center= -3.4D-01, 3.9D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.531982 5 C s 169 -12.832208 7 C s
194 -12.819958 8 C s 252 -8.424415 10 C s
227 8.139325 9 C s 72 7.295873 3 O s
138 7.230521 6 C py 223 7.009446 9 C s
165 6.374628 7 C s 200 6.348749 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289370D+00
MO Center= 2.2D-01, -7.9D-02, 4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.729641 5 C s 43 -9.896823 2 N s
136 -9.686750 6 C s 14 8.759802 1 O s
252 8.517271 10 C s 339 7.692897 13 O s
223 -7.162177 9 C s 10 -6.376465 1 O s
310 -6.212934 12 O s 343 -5.609585 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293431D+00
MO Center= -1.4D-01, -8.8D-02, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -14.108692 5 C s 136 13.495343 6 C s
43 13.381003 2 N s 252 -12.098185 10 C s
14 -11.382884 1 O s 111 -9.638895 5 C s
223 8.714609 9 C s 10 8.343929 1 O s
165 -7.866333 7 C s 41 6.295295 2 N py
Vector 205 Occ=0.000000D+00 E= 1.304260D+00
MO Center= 2.4D-02, 1.4D-01, 3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.299953 7 C s 111 10.633603 5 C s
139 -9.586867 6 C pz 252 -9.171407 10 C s
108 8.232214 5 C px 168 -7.954698 7 C pz
368 -7.394994 14 O s 196 7.355131 8 C py
107 7.217261 5 C s 110 7.097995 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.312512D+00
MO Center= -5.5D-01, 3.2D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.251894 13 O s 314 -1.872551 12 O s
43 -1.670335 2 N s 286 1.650568 11 N px
180 1.288460 7 C dxy 108 -1.212571 5 C px
310 1.108836 12 O s 183 -1.068398 7 C dyz
114 -1.020917 5 C pz 138 0.922022 6 C py
Vector 207 Occ=0.000000D+00 E= 1.318038D+00
MO Center= -1.9D-01, 3.2D-01, -5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.269897 11 N s 43 8.504581 2 N s
111 -8.292206 5 C s 368 6.374440 14 O s
136 5.607476 6 C s 169 5.089995 7 C s
197 -4.988431 8 C pz 165 -4.906367 7 C s
223 -4.723945 9 C s 194 -4.404099 8 C s
Vector 208 Occ=0.000000D+00 E= 1.321917D+00
MO Center= -3.2D-01, 1.1D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.855954 5 C s 252 -19.408348 10 C s
136 -12.775069 6 C s 223 12.730808 9 C s
226 -9.992004 9 C pz 227 9.432238 9 C s
255 -8.766372 10 C pz 254 -8.446441 10 C py
194 7.494087 8 C s 224 -6.301487 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339113D+00
MO Center= -9.6D-01, 3.3D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.412812 6 C s 285 11.722991 11 N s
165 -9.467277 7 C s 252 -8.130037 10 C s
139 7.274810 6 C pz 109 7.001792 5 C py
168 6.823181 7 C pz 43 -6.301146 2 N s
169 6.007300 7 C s 255 -5.858643 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349156D+00
MO Center= -5.0D-01, 2.5D-01, -5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.326391 9 C s 194 -7.963417 8 C s
39 -7.122425 2 N s 169 -6.467947 7 C s
252 -6.237591 10 C s 109 -5.495108 5 C py
196 4.350603 8 C py 219 -4.166775 9 C s
225 4.105988 9 C py 41 -3.930049 2 N py
Vector 211 Occ=0.000000D+00 E= 1.373965D+00
MO Center= -9.8D-01, 1.3D+00, -6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.190108 10 C s 194 18.355926 8 C s
223 -17.706941 9 C s 107 -14.402742 5 C s
227 12.084722 9 C s 165 -11.731813 7 C s
111 -11.382769 5 C s 197 -6.756000 8 C pz
142 -6.306821 6 C py 39 6.120411 2 N s
Vector 212 Occ=0.000000D+00 E= 1.378518D+00
MO Center= 6.5D-02, 2.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.845149 10 C s 165 9.788268 7 C s
111 9.653231 5 C s 107 -8.766108 5 C s
109 7.747836 5 C py 169 -7.716572 7 C s
194 -7.207570 8 C s 195 6.884798 8 C px
225 -6.819567 9 C py 196 -6.775816 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395237D+00
MO Center= 9.2D-02, -6.7D-02, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.546627 8 C s 196 -8.693182 8 C py
223 -8.500059 9 C s 136 7.968719 6 C s
225 -7.845177 9 C py 111 -6.590773 5 C s
252 -6.286532 10 C s 169 6.065646 7 C s
368 5.415666 14 O s 165 -5.379628 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399364D+00
MO Center= 1.7D-02, -2.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.175354 9 C s 196 4.854564 8 C py
225 4.709274 9 C py 194 -4.526302 8 C s
111 3.387080 5 C s 169 -2.882724 7 C s
107 2.789216 5 C s 197 2.308298 8 C pz
168 -2.186920 7 C pz 368 -2.070769 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413148D+00
MO Center= -1.5D-01, -1.6D-01, -3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.407098 7 C s 136 1.394638 6 C s
154 1.219774 6 C dyz 197 -1.169098 8 C pz
122 -1.121432 5 C dxy 137 1.091704 6 C px
151 -1.051852 6 C dxy 107 -1.008963 5 C s
111 -0.999375 5 C s 314 0.987196 12 O s
Vector 216 Occ=0.000000D+00 E= 1.430147D+00
MO Center= 2.3D-01, 8.0D-01, 7.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.047046 7 C s 136 -14.737883 6 C s
194 -11.226326 8 C s 285 9.082141 11 N s
168 -7.264040 7 C pz 196 6.730583 8 C py
139 -6.617986 6 C pz 111 -6.276533 5 C s
225 5.722549 9 C py 227 5.688628 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446690D+00
MO Center= 5.4D-02, 5.0D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.890347 9 C s 136 25.051759 6 C s
252 24.402747 10 C s 165 -21.686684 7 C s
194 20.914479 8 C s 107 -19.701710 5 C s
169 -9.813922 7 C s 167 8.376705 7 C py
109 -7.966640 5 C py 39 -7.825341 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463926D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.623614 8 C s 136 5.570297 6 C s
223 -5.110595 9 C s 252 4.669135 10 C s
165 -4.390102 7 C s 111 4.327225 5 C s
169 -2.669374 7 C s 285 -2.526451 11 N s
39 -2.431467 2 N s 167 1.830433 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475144D+00
MO Center= -5.2D-01, 7.2D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.499069 5 C s 107 9.678946 5 C s
169 -7.819845 7 C s 165 7.167398 7 C s
171 6.441836 7 C py 138 6.059847 6 C py
196 -5.899868 8 C py 109 5.314125 5 C py
168 4.658701 7 C pz 225 -4.640225 9 C py
Vector 220 Occ=0.000000D+00 E= 1.510161D+00
MO Center= 3.5D-01, -3.0D-01, 5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.738576 7 C s 165 -7.855341 7 C s
227 -6.226837 9 C s 136 5.896793 6 C s
194 5.529769 8 C s 111 -5.265004 5 C s
223 -4.839387 9 C s 229 -4.395099 9 C py
107 -4.311922 5 C s 258 4.214929 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513537D+00
MO Center= -2.3D-01, -1.2D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.515229 7 C s 165 -12.140572 7 C s
194 9.911637 8 C s 136 9.515687 6 C s
227 -9.392321 9 C s 223 -8.800119 9 C s
111 -6.297864 5 C s 258 6.038573 10 C py
107 -5.894185 5 C s 225 -5.916429 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534921D+00
MO Center= -5.0D-01, 1.6D-01, -5.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.077178 5 C s 165 -13.975687 7 C s
194 12.213761 8 C s 136 12.039455 6 C s
169 -10.309711 7 C s 252 10.340956 10 C s
227 -9.388698 9 C s 142 7.970985 6 C py
223 -7.332411 9 C s 368 6.399830 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564538D+00
MO Center= -4.0D-01, 2.2D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.155150 5 C s 281 -6.319876 11 N s
107 5.967345 5 C s 194 5.794716 8 C s
223 -5.500818 9 C s 227 -5.221673 9 C s
43 -5.147273 2 N s 368 5.115890 14 O s
197 -4.940932 8 C pz 226 4.860048 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566814D+00
MO Center= -3.3D-01, 2.6D-02, -4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.321024 5 C s 107 5.161707 5 C s
281 -4.425556 11 N s 227 -4.226091 9 C s
43 -3.956575 2 N s 194 3.794535 8 C s
226 3.635464 9 C pz 197 -3.601042 8 C pz
368 3.455804 14 O s 223 -3.122822 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599228D+00
MO Center= -5.6D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.863860 9 C s 107 8.396091 5 C s
136 -6.180352 6 C s 111 6.118321 5 C s
165 4.710132 7 C s 194 -4.711865 8 C s
42 -3.744323 2 N pz 39 -3.391919 2 N s
167 -3.350722 7 C py 43 -3.200470 2 N s
Vector 226 Occ=0.000000D+00 E= 1.614172D+00
MO Center= -2.1D+00, -7.0D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.928686 3 O dxy 87 -0.809982 3 O dzz
84 0.683997 3 O dxz 95 0.576759 4 H px
82 0.503692 3 O dxx 25 0.500042 1 O dxy
42 0.486102 2 N pz 40 -0.459057 2 N px
97 -0.433465 4 H pz 44 0.409332 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637020D+00
MO Center= 1.8D-01, 2.0D-01, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.001877 9 C s 227 -10.758559 9 C s
252 -8.187728 10 C s 200 -6.365566 8 C py
111 5.945332 5 C s 136 -5.887265 6 C s
169 5.420984 7 C s 172 5.214258 7 C pz
39 5.149423 2 N s 110 5.008071 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.647894D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.138400 7 C s 223 13.152922 9 C s
252 -10.363600 10 C s 281 8.967075 11 N s
136 -8.854724 6 C s 197 8.053688 8 C pz
194 -7.672281 8 C s 169 -7.428919 7 C s
368 -6.834361 14 O s 224 -6.299589 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668156D+00
MO Center= -1.8D-01, -3.1D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.826590 11 N s 111 8.941622 5 C s
165 8.455709 7 C s 194 -8.118159 8 C s
224 -7.088643 9 C px 226 -7.082092 9 C pz
197 6.937110 8 C pz 41 -6.717451 2 N py
108 -6.311247 5 C px 109 5.715085 5 C py
Vector 230 Occ=0.000000D+00 E= 1.701736D+00
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.760096 5 C s 252 -8.684303 10 C s
223 7.536487 9 C s 109 -6.587556 5 C py
281 6.234033 11 N s 136 5.421365 6 C s
43 -4.612668 2 N s 169 -4.362452 7 C s
41 3.850121 2 N py 285 -3.611309 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709780D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.516303 13 O s 282 3.266327 11 N px
310 -3.146065 12 O s 284 -2.811691 11 N pz
283 2.024694 11 N py 136 -1.341929 6 C s
165 1.329635 7 C s 224 -1.309709 9 C px
311 1.232267 12 O px 195 1.207881 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733551D+00
MO Center= 7.4D-01, -4.2D-01, 7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.361243 9 C s 281 7.052424 11 N s
39 -5.996491 2 N s 226 -4.846904 9 C pz
110 -4.699900 5 C pz 108 -4.372788 5 C px
194 -4.142297 8 C s 41 -3.670336 2 N py
252 -3.673623 10 C s 240 -3.471204 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752292D+00
MO Center= 9.3D-01, 1.2D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.820252 8 C s 225 -5.509456 9 C py
226 -4.378933 9 C pz 255 -4.310326 10 C pz
196 -4.168492 8 C py 253 -3.511657 10 C px
223 -3.214658 9 C s 165 -2.705319 7 C s
109 2.678436 5 C py 227 -2.522639 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759537D+00
MO Center= 5.8D-01, 1.3D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.338794 8 C s 225 -4.662619 9 C py
226 -4.009457 9 C pz 196 -3.700124 8 C py
255 -3.474285 10 C pz 223 -3.417778 9 C s
165 -3.031629 7 C s 253 -2.670077 10 C px
39 -2.335473 2 N s 169 2.326525 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797332D+00
MO Center= 5.6D-01, -3.7D-01, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.009753 2 N s 252 11.881440 10 C s
107 -9.322661 5 C s 223 -7.761622 9 C s
194 7.358134 8 C s 197 -6.619208 8 C pz
226 6.612558 9 C pz 109 6.577693 5 C py
224 6.596859 9 C px 285 -5.718972 11 N s
Vector 236 Occ=0.000000D+00 E= 1.800417D+00
MO Center= -3.3D-01, 3.0D-02, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.407226 11 N s 223 10.213713 9 C s
252 -9.438411 10 C s 39 -6.868218 2 N s
285 -6.845853 11 N s 224 -6.146613 9 C px
226 -5.805508 9 C pz 109 -5.629943 5 C py
194 -4.443005 8 C s 225 4.247434 9 C py
Vector 237 Occ=0.000000D+00 E= 1.836976D+00
MO Center= 1.1D-01, -1.4D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -13.634985 10 C s 39 13.512469 2 N s
225 -10.152254 9 C py 255 -8.424267 10 C pz
226 -7.186045 9 C pz 223 7.116203 9 C s
110 6.937833 5 C pz 109 6.690435 5 C py
253 -5.076801 10 C px 42 4.830120 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847291D+00
MO Center= -5.5D-02, 1.1D-01, -6.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.334906 2 N s 285 6.373895 11 N s
252 -5.900138 10 C s 165 5.026698 7 C s
136 -4.530840 6 C s 110 4.361204 5 C pz
227 -3.876726 9 C s 197 3.018329 8 C pz
368 -2.926732 14 O s 108 2.807756 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887743D+00
MO Center= 3.1D-02, 6.7D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.699385 10 C s 136 8.315341 6 C s
165 -7.911842 7 C s 107 -7.802872 5 C s
223 -7.369016 9 C s 39 4.219194 2 N s
197 -3.958893 8 C pz 194 3.718692 8 C s
254 3.329718 10 C py 368 3.280854 14 O s
Vector 240 Occ=0.000000D+00 E= 1.908617D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.927723 5 C dxy 53 0.921166 2 N dxx
86 0.843271 3 O dyz 58 -0.763500 2 N dzz
83 -0.678263 3 O dxy 82 0.630947 3 O dxx
123 0.602083 5 C dxz 69 0.589636 3 O px
151 0.549434 6 C dxy 125 -0.524764 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.919072D+00
MO Center= -9.5D-01, -8.6D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.177576 2 N s 111 9.059392 5 C s
107 -7.560627 5 C s 252 6.424953 10 C s
169 -4.870560 7 C s 136 4.809486 6 C s
122 4.315456 5 C dxy 35 -3.961280 2 N s
226 3.950183 9 C pz 138 -3.468644 6 C py
Vector 242 Occ=0.000000D+00 E= 1.951781D+00
MO Center= 8.5D-01, 4.0D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.912107 10 C s 295 -0.912202 11 N dxx
213 0.838881 8 C dzz 299 -0.839033 11 N dyz
326 -0.755638 12 O dxz 111 0.749352 5 C s
355 0.690171 13 O dxz 383 -0.691103 14 O dxy
387 0.677557 14 O dzz 369 0.652118 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990439D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.192458 7 C s 252 -8.103666 10 C s
136 -7.729145 6 C s 107 7.035595 5 C s
223 5.993058 9 C s 281 -5.997173 11 N s
211 -4.308694 8 C dyy 190 -4.182924 8 C s
219 4.133579 9 C s 197 4.067422 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057165D+00
MO Center= -6.9D-01, -2.8D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.947845 2 N s 111 7.413160 5 C s
252 -7.445677 10 C s 68 -4.673915 3 O s
110 4.182543 5 C pz 43 -3.798549 2 N s
41 3.617189 2 N py 281 -3.591295 11 N s
108 3.462411 5 C px 223 3.440113 9 C s
Vector 245 Occ=0.000000D+00 E= 2.078619D+00
MO Center= -1.2D+00, -9.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.509529 2 N dxy 25 1.349707 1 O dxy
57 -1.121024 2 N dyz 125 0.881984 5 C dyz
28 -0.816792 1 O dyz 121 0.808432 5 C dxx
11 0.738046 1 O px 26 0.694513 1 O dxz
55 0.694435 2 N dxz 56 0.632360 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082711D+00
MO Center= 2.0D-01, -8.2D-02, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.059213 10 C dyy 409 -4.979577 17 H s
169 4.024381 7 C s 126 -3.712106 5 C dzz
248 3.363673 10 C s 103 -2.873995 5 C s
125 -2.868870 5 C dyz 111 -2.852659 5 C s
123 -2.849693 5 C dxz 42 2.496415 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115128D+00
MO Center= -5.2D-01, 4.4D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.178658 15 H s 223 6.431775 9 C s
132 -6.340325 6 C s 182 5.737904 7 C dyy
281 5.535654 11 N s 399 -5.556714 16 H s
152 -5.444829 6 C dxz 150 -4.795093 6 C dxx
161 4.818976 7 C s 151 4.691975 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148551D+00
MO Center= 1.1D+00, -6.4D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.531735 11 N dyz 325 -1.202586 12 O dxy
296 -1.177435 11 N dxy 237 1.168142 9 C dxx
295 1.146923 11 N dxx 339 -1.077721 13 O s
241 1.035301 9 C dyz 310 1.035975 12 O s
209 -1.028224 8 C dxy 267 0.874127 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.176811D+00
MO Center= 1.5D+00, -6.5D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.291900 11 N dxy 326 1.213486 12 O dxz
297 1.122155 11 N dxz 300 -1.092900 11 N dzz
209 -0.952184 8 C dxy 325 0.923263 12 O dxy
241 0.898688 9 C dyz 295 0.844099 11 N dxx
238 -0.807821 9 C dxy 356 0.783739 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199031D+00
MO Center= 6.2D-01, -4.9D-01, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.930098 11 N s 285 4.156758 11 N s
295 -3.674065 11 N dxx 89 -3.560469 4 H s
252 3.544564 10 C s 228 -3.276049 9 C px
230 -3.226567 9 C pz 298 -3.241211 11 N dyy
277 -3.205303 11 N s 300 -3.096332 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.202003D+00
MO Center= 2.8D-01, -1.5D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.107993 2 N s 252 -7.159037 10 C s
111 6.448094 5 C s 409 -5.133450 17 H s
223 5.033587 9 C s 110 4.725565 5 C pz
269 4.503317 10 C dyy 125 -4.135759 5 C dyz
43 -4.084822 2 N s 108 3.602361 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234249D+00
MO Center= -1.1D+00, 3.2D-02, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.757181 3 O s 89 -6.647807 4 H s
39 -6.285299 2 N s 285 -3.912426 11 N s
194 -3.264129 8 C s 70 -3.181282 3 O py
107 3.146396 5 C s 225 3.111752 9 C py
227 3.076591 9 C s 409 -2.961580 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343172D+00
MO Center= -9.0D-01, 2.8D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.775740 3 O s 111 8.216701 5 C s
252 7.705194 10 C s 165 -7.095136 7 C s
389 6.935684 15 H s 399 -6.760595 16 H s
182 6.655033 7 C dyy 72 -5.527282 3 O s
152 -4.715790 6 C dxz 169 -4.548881 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407833D+00
MO Center= -7.5D-01, -5.3D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.592667 5 C s 136 -7.071635 6 C s
227 -7.016048 9 C s 39 6.894983 2 N s
10 -6.777156 1 O s 109 6.177253 5 C py
41 -5.790451 2 N py 165 5.241397 7 C s
154 -4.052036 6 C dyz 399 3.940942 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427689D+00
MO Center= -4.0D-02, -1.0D+00, 2.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.056290 5 C s 10 6.896751 1 O s
339 5.548546 13 O s 169 -4.194579 7 C s
41 3.847654 2 N py 227 -3.805504 9 C s
12 3.237615 1 O py 252 -3.159471 10 C s
43 3.141289 2 N s 284 -3.141402 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.432998D+00
MO Center= 1.2D+00, -6.4D-01, 4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.479164 12 O s 111 6.146465 5 C s
282 -4.712549 11 N px 10 4.689044 1 O s
227 -3.657484 9 C s 311 -3.557215 12 O px
339 -2.967357 13 O s 41 2.634367 2 N py
169 -2.540793 7 C s 252 -2.378888 10 C s
Vector 257 Occ=0.000000D+00 E= 2.498205D+00
MO Center= -3.4D-01, 2.9D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.363719 9 C s 212 3.557173 8 C dyz
136 -3.193950 6 C s 125 -3.029334 5 C dyz
248 -2.886908 10 C s 154 -2.670523 6 C dyz
165 2.574370 7 C s 368 -2.564830 14 O s
227 -2.516060 9 C s 123 2.275891 5 C dxz
Vector 258 Occ=0.000000D+00 E= 2.512166D+00
MO Center= 3.6D-01, 4.6D-01, 7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.088429 14 O s 136 -5.313349 6 C s
107 4.997848 5 C s 169 -5.007237 7 C s
194 -4.395278 8 C s 389 -4.059354 15 H s
154 -4.007512 6 C dyz 165 3.749597 7 C s
399 3.558653 16 H s 111 3.469767 5 C s
Vector 259 Occ=0.000000D+00 E= 2.520668D+00
MO Center= 2.5D-01, -4.9D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.563702 11 N s 223 -6.834081 9 C s
111 -5.209526 5 C s 310 5.175105 12 O s
339 5.152903 13 O s 136 5.047920 6 C s
169 4.973310 7 C s 368 4.490714 14 O s
165 -4.368854 7 C s 230 -4.132356 9 C pz
Vector 260 Occ=0.000000D+00 E= 2.535352D+00
MO Center= 1.6D-01, 3.1D-01, 5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.098253 13 O s 310 -3.016402 12 O s
282 2.768585 11 N px 165 -2.333184 7 C s
169 2.339981 7 C s 284 -2.272133 11 N pz
368 1.825856 14 O s 111 -1.755635 5 C s
197 -1.677850 8 C pz 342 -1.667470 13 O pz
Vector 261 Occ=0.000000D+00 E= 2.539468D+00
MO Center= 1.5D-01, 9.4D-01, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.198163 7 C s 165 7.112357 7 C s
368 -6.679988 14 O s 197 5.154844 8 C pz
281 4.799824 11 N s 111 4.561805 5 C s
223 3.720595 9 C s 136 -3.657295 6 C s
182 -3.613884 7 C dyy 210 3.561882 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.576428D+00
MO Center= 4.3D-01, -2.6D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.756544 11 N s 368 -5.706998 14 O s
409 4.006136 17 H s 230 -3.935651 9 C pz
223 3.844922 9 C s 228 -3.665193 9 C px
190 3.508231 8 C s 339 3.361527 13 O s
269 -3.213651 10 C dyy 197 2.991120 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590168D+00
MO Center= 6.0D-01, -7.9D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.004510 5 C s 223 -8.108468 9 C s
252 7.493504 10 C s 285 -6.407185 11 N s
169 -5.175381 7 C s 269 -4.525707 10 C dyy
409 4.169085 17 H s 39 -3.546842 2 N s
123 3.555760 5 C dxz 248 -3.380399 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652807D+00
MO Center= -1.7D+00, 1.4D-01, -2.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.376674 3 O s 136 -7.190865 6 C s
43 7.052755 2 N s 39 6.316555 2 N s
165 6.085397 7 C s 227 6.047190 9 C s
223 5.676430 9 C s 399 5.132347 16 H s
182 -4.487077 7 C dyy 252 -3.693933 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700928D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832332 7 C px 104 -0.708635 5 C px
164 -0.627837 7 C pz 158 -0.618933 7 C px
133 0.589309 6 C px 106 0.539089 5 C pz
100 0.494628 5 C px 160 0.465923 7 C pz
135 -0.454055 6 C pz 129 -0.447242 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730486D+00
MO Center= -6.5D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.889941 6 C px 314 0.830437 12 O s
310 0.758804 12 O s 249 -0.726672 10 C px
135 -0.671211 6 C pz 129 -0.627207 6 C px
339 -0.610555 13 O s 282 -0.581133 11 N px
104 0.564491 5 C px 251 0.554441 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774550D+00
MO Center= 7.7D-02, 3.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.937737 8 C px 343 0.713527 13 O s
193 -0.707832 8 C pz 104 -0.676187 5 C px
187 -0.629433 8 C px 112 0.610389 5 C px
220 0.607450 9 C px 249 -0.586863 10 C px
257 -0.512411 10 C px 228 0.506515 9 C px
Vector 268 Occ=0.000000D+00 E= 2.826948D+00
MO Center= 3.7D-01, 4.2D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.691060 12 O s 343 -1.343269 13 O s
286 -1.313001 11 N px 288 1.078237 11 N pz
220 -0.893266 9 C px 39 -0.794638 2 N s
191 0.756063 8 C px 287 -0.686422 11 N py
222 0.672118 9 C pz 339 0.670120 13 O s
Vector 269 Occ=0.000000D+00 E= 2.841371D+00
MO Center= -8.1D-01, 9.6D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.539958 2 N s 227 -6.085483 9 C s
389 -4.741774 15 H s 111 4.148068 5 C s
110 3.779715 5 C pz 136 -3.268300 6 C s
223 -3.231085 9 C s 196 -2.883803 8 C py
194 2.805225 8 C s 200 -2.753943 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904210D+00
MO Center= -8.0D-02, 2.0D-01, 3.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.493461 10 C s 227 7.415730 9 C s
223 -5.477083 9 C s 254 5.315017 10 C py
14 -4.995555 1 O s 409 4.376993 17 H s
169 -4.304109 7 C s 165 4.188929 7 C s
200 4.175473 8 C py 45 -3.690541 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914558D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.639695 7 C s 252 7.035853 10 C s
39 -5.695584 2 N s 111 -4.365123 5 C s
110 -4.120263 5 C pz 399 3.902045 16 H s
254 3.498284 10 C py 167 -3.024156 7 C py
227 -2.893138 9 C s 72 -2.732625 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977420D+00
MO Center= -2.4D-01, 5.3D-01, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.000299 12 O s 339 0.999890 13 O s
282 0.913232 11 N px 343 0.766470 13 O s
284 -0.695187 11 N pz 220 -0.609823 9 C px
314 -0.608030 12 O s 133 0.598134 6 C px
162 -0.599677 7 C px 249 0.588106 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983975D+00
MO Center= -3.8D-01, 8.4D-01, -4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.428850 12 O s 111 0.738608 5 C s
227 -0.696014 9 C s 285 -0.684774 11 N s
343 -0.632123 13 O s 288 0.568507 11 N pz
282 -0.534109 11 N px 286 -0.527808 11 N px
287 -0.466231 11 N py 145 0.458539 6 C dxy
Vector 274 Occ=0.000000D+00 E= 3.053359D+00
MO Center= -3.1D-01, 6.7D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.519381 2 N s 72 -4.560378 3 O s
68 4.533230 3 O s 169 4.154210 7 C s
111 -4.047505 5 C s 165 -3.713904 7 C s
136 2.597684 6 C s 310 -2.033270 12 O s
14 -1.973349 1 O s 339 -1.934188 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071915D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.148167 13 O s 314 -1.502129 12 O s
286 1.192834 11 N px 339 -1.188251 13 O s
111 1.009231 5 C s 310 0.842957 12 O s
288 -0.801007 11 N pz 220 0.702211 9 C px
224 -0.616949 9 C px 222 -0.590111 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105861D+00
MO Center= -5.4D-01, 3.4D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.180955 2 N s 72 -4.913786 3 O s
68 4.391853 3 O s 14 -4.339490 1 O s
111 -3.981707 5 C s 368 3.400468 14 O s
10 3.135183 1 O s 107 3.133656 5 C s
285 -3.125474 11 N s 194 2.544433 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135491D+00
MO Center= -4.3D-01, -1.1D+00, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.846510 1 O s 227 -11.113385 9 C s
10 -10.165326 1 O s 45 6.928240 2 N py
43 -6.848984 2 N s 72 -6.670762 3 O s
68 5.302299 3 O s 111 5.305302 5 C s
169 5.298292 7 C s 200 -5.009247 8 C py
Vector 278 Occ=0.000000D+00 E= 3.142853D+00
MO Center= 9.2D-02, -6.8D-01, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.051746 5 C s 227 -8.991041 9 C s
72 8.186265 3 O s 68 -7.043691 3 O s
339 -6.825173 13 O s 285 -6.781912 11 N s
343 6.563445 13 O s 14 -6.458663 1 O s
169 -5.267040 7 C s 10 4.921828 1 O s
Vector 279 Occ=0.000000D+00 E= 3.145823D+00
MO Center= 2.1D+00, -9.4D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.431662 12 O s 343 -10.503512 13 O s
310 -9.714037 12 O s 339 7.458483 13 O s
286 -6.283771 11 N px 288 4.364337 11 N pz
287 -2.848929 11 N py 324 2.452735 12 O dxx
327 2.422523 12 O dyy 329 2.413119 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176056D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.025801 14 O s 252 13.830781 10 C s
165 -13.421979 7 C s 223 -12.665398 9 C s
136 9.585469 6 C s 197 -7.128202 8 C pz
107 -6.843467 5 C s 194 6.785748 8 C s
254 5.462410 10 C py 111 5.315493 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199665D+00
MO Center= -3.2D-01, 7.3D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.293033 9 C s 43 5.371151 2 N s
136 -4.521107 6 C s 72 -3.754913 3 O s
111 -3.206365 5 C s 169 2.842536 7 C s
254 -2.424215 10 C py 165 -2.306429 7 C s
110 2.212445 5 C pz 39 2.067984 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207013D+00
MO Center= -1.5D-01, 2.0D-01, -8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.689700 13 O s 310 1.563012 12 O s
343 0.896654 13 O s 261 0.768056 10 C dxy
314 -0.770059 12 O s 252 -0.758376 10 C s
282 -0.709651 11 N px 267 -0.605527 10 C dxy
226 -0.554419 9 C pz 165 0.472953 7 C s
Vector 283 Occ=0.000000D+00 E= 3.225284D+00
MO Center= -3.7D-01, 2.2D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.403411 1 O s 169 -5.170612 7 C s
111 4.720660 5 C s 43 -3.742375 2 N s
10 -3.695634 1 O s 45 3.269653 2 N py
223 -2.641072 9 C s 230 2.642822 9 C pz
227 2.596788 9 C s 368 2.593070 14 O s
Vector 284 Occ=0.000000D+00 E= 3.231198D+00
MO Center= -8.0D-02, 4.7D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.481696 2 N s 111 -5.454272 5 C s
285 5.256269 11 N s 252 -4.693529 10 C s
368 4.411741 14 O s 223 -4.235887 9 C s
169 4.030388 7 C s 14 -3.755086 1 O s
39 3.178854 2 N s 194 2.972471 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233849D+00
MO Center= -1.5D-01, 4.7D-01, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.449024 5 C s 43 -5.183962 2 N s
169 -4.214197 7 C s 285 -4.191455 11 N s
223 3.653237 9 C s 368 -3.586635 14 O s
14 3.240198 1 O s 252 3.245681 10 C s
310 -3.050296 12 O s 10 -2.591944 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252956D+00
MO Center= -5.8D-01, 5.3D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.559465 5 C s 227 -8.085258 9 C s
169 -7.438917 7 C s 43 -5.836129 2 N s
72 4.936106 3 O s 142 4.817405 6 C py
194 4.836327 8 C s 68 -4.751908 3 O s
39 3.754890 2 N s 172 3.377926 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277432D+00
MO Center= -3.4D-01, 9.8D-01, 9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.312249 14 O s 136 1.872263 6 C s
223 -1.760595 9 C s 165 -1.683257 7 C s
39 1.542367 2 N s 197 -1.420661 8 C pz
43 -1.324595 2 N s 167 1.261979 7 C py
252 1.248840 10 C s 310 1.081546 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278222D+00
MO Center= -4.1D-01, 8.0D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.454438 14 O s 136 3.948746 6 C s
223 -3.625860 9 C s 165 -3.601545 7 C s
39 3.286254 2 N s 252 2.924742 10 C s
43 -2.873910 2 N s 197 -2.787405 8 C pz
167 2.625282 7 C py 72 2.261623 3 O s
Vector 289 Occ=0.000000D+00 E= 3.339463D+00
MO Center= -1.3D-01, 5.6D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.769453 6 C s 227 8.800527 9 C s
169 -7.833603 7 C s 252 -6.892792 10 C s
109 -4.946895 5 C py 200 4.461837 8 C py
229 4.177220 9 C py 167 4.136431 7 C py
138 -4.103830 6 C py 254 -3.800422 10 C py
Vector 290 Occ=0.000000D+00 E= 3.358056D+00
MO Center= -1.2D-01, 5.7D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.909156 5 C s 194 -6.232307 8 C s
136 -5.935314 6 C s 252 -5.635105 10 C s
223 4.583117 9 C s 165 4.286972 7 C s
254 -3.688255 10 C py 197 2.974741 8 C pz
167 -2.868745 7 C py 285 2.706447 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358517D+00
MO Center= -9.4D-02, 5.4D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 10.210729 5 C s 136 -7.068450 6 C s
194 -7.065330 8 C s 252 -6.174452 10 C s
165 5.009465 7 C s 223 4.980605 9 C s
254 -3.718947 10 C py 167 -3.349733 7 C py
285 3.219293 11 N s 197 2.874951 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.391283D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.440635 5 C s 227 -6.122494 9 C s
111 5.267147 5 C s 252 -5.169798 10 C s
165 4.846357 7 C s 109 -4.246244 5 C py
43 -3.914087 2 N s 108 3.280365 5 C px
255 3.252845 10 C pz 253 3.119400 10 C px
Vector 293 Occ=0.000000D+00 E= 3.406971D+00
MO Center= -8.4D-02, 7.6D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.140115 8 C s 136 5.284673 6 C s
227 4.447542 9 C s 107 -3.673925 5 C s
109 -3.644363 5 C py 165 -3.467645 7 C s
138 -3.035542 6 C py 111 -2.968281 5 C s
230 2.678503 9 C pz 399 -2.476338 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411679D+00
MO Center= -1.1D-01, 9.1D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.698537 13 O s 310 1.577451 12 O s
194 1.247716 8 C s 136 0.823380 6 C s
282 -0.752580 11 N px 213 -0.744385 8 C dzz
122 -0.727904 5 C dxy 284 0.706066 11 N pz
209 -0.689243 8 C dxy 206 -0.681516 8 C dyz
Vector 295 Occ=0.000000D+00 E= 3.418497D+00
MO Center= -1.7D-01, 4.2D-01, 7.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.155604 12 O s 339 -2.051943 13 O s
314 -1.046702 12 O s 282 -1.032249 11 N px
343 0.962625 13 O s 209 -0.847288 8 C dxy
194 0.842026 8 C s 136 0.837387 6 C s
284 0.811717 11 N pz 238 -0.799071 9 C dxy
Vector 296 Occ=0.000000D+00 E= 3.429651D+00
MO Center= -4.5D-01, 9.3D-01, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.175874 7 C s 223 4.557347 9 C s
252 -4.570160 10 C s 194 -4.396494 8 C s
136 -4.344767 6 C s 167 -3.767866 7 C py
139 -3.327022 6 C pz 197 3.321968 8 C pz
39 2.892268 2 N s 110 2.459831 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.484993D+00
MO Center= -8.0D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.100679 6 C s 165 -7.912000 7 C s
107 -7.693904 5 C s 223 -7.278560 9 C s
252 6.987409 10 C s 111 -5.557765 5 C s
109 -5.229130 5 C py 254 4.464264 10 C py
43 -4.409148 2 N s 110 -3.920641 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488115D+00
MO Center= -2.0D-01, 5.3D-01, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.018804 6 C s 310 -1.462343 12 O s
339 1.394441 13 O s 223 -1.193270 9 C s
165 -1.074202 7 C s 107 -1.035795 5 C s
241 1.020449 9 C dyz 109 -0.921244 5 C py
169 0.879939 7 C s 252 0.858265 10 C s
Vector 299 Occ=0.000000D+00 E= 3.499063D+00
MO Center= -4.0D-01, 6.7D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.189343 12 O s 339 -2.097540 13 O s
282 -1.455435 11 N px 154 -1.017974 6 C dyz
284 1.021312 11 N pz 314 -1.021611 12 O s
343 0.887006 13 O s 122 0.849585 5 C dxy
123 0.723332 5 C dxz 151 0.696215 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.512742D+00
MO Center= -4.6D-01, 5.7D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.873659 7 C s 227 -7.815353 9 C s
200 -4.420976 8 C py 229 -4.288891 9 C py
136 3.982025 6 C s 41 3.418138 2 N py
224 3.344210 9 C px 125 3.224695 5 C dyz
226 3.196047 9 C pz 154 3.124769 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553676D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.189447 9 C s 194 7.832741 8 C s
165 -6.003030 7 C s 43 -4.217442 2 N s
252 4.164687 10 C s 197 -3.122009 8 C pz
255 2.900092 10 C pz 389 2.664688 15 H s
227 -2.621104 9 C s 107 2.569205 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569559D+00
MO Center= -1.3D-02, 2.6D-02, 8.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.244343 12 O s 343 -1.187790 13 O s
241 1.036538 9 C dyz 237 0.994118 9 C dxx
267 0.941207 10 C dxy 213 0.757528 8 C dzz
242 -0.710982 9 C dzz 231 -0.684449 9 C dxx
209 -0.675649 8 C dxy 235 -0.667691 9 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579478D+00
MO Center= -1.5D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.941083 10 C s 223 -8.621061 9 C s
107 -8.292730 5 C s 136 5.377813 6 C s
194 5.344009 8 C s 165 -4.779771 7 C s
196 -4.297703 8 C py 254 4.092776 10 C py
169 4.066926 7 C s 399 -3.625329 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608264D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.899998 4 H px 94 -0.680180 4 H pz
95 -0.520288 4 H px 228 0.415622 9 C px
97 0.394397 4 H pz 93 0.379616 4 H py
230 -0.312024 9 C pz 286 -0.298187 11 N px
199 -0.289145 8 C px 267 -0.268969 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614534D+00
MO Center= -2.4D-01, 5.4D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.079219 8 C s 266 -0.988159 10 C dxx
238 -0.929762 9 C dxy 125 -0.915842 5 C dyz
184 -0.880769 7 C dzz 242 0.866593 9 C dzz
225 -0.858376 9 C py 209 -0.796955 8 C dxy
212 0.788436 8 C dyz 151 0.776796 6 C dxy
Vector 306 Occ=0.000000D+00 E= 3.622586D+00
MO Center= 1.8D-01, 2.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.594781 8 C s 225 -6.410825 9 C py
165 -4.808677 7 C s 223 -4.621049 9 C s
196 -3.808624 8 C py 136 3.558097 6 C s
197 -3.104882 8 C pz 254 2.952483 10 C py
409 2.922480 17 H s 248 -2.768159 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668738D+00
MO Center= -2.0D-01, 3.8D-01, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.910876 11 N s 111 -4.329769 5 C s
223 -3.186339 9 C s 252 2.970419 10 C s
110 -2.805803 5 C pz 107 -2.570253 5 C s
138 -2.506688 6 C py 270 -2.393844 10 C dyz
219 2.327796 9 C s 225 2.145624 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710853D+00
MO Center= -1.1D+00, -3.2D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.151790 2 N px 112 -1.069870 5 C px
38 -0.871962 2 N pz 32 -0.841541 2 N px
114 0.843548 5 C pz 339 0.827510 13 O s
267 -0.822214 10 C dxy 343 -0.814615 13 O s
44 0.787425 2 N px 286 -0.736338 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744182D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.451499 10 C s 125 -2.886757 5 C dyz
138 -2.773549 6 C py 41 -2.479252 2 N py
165 -2.309572 7 C s 107 -2.291903 5 C s
180 2.218152 7 C dxy 197 -2.166006 8 C pz
270 2.061092 10 C dyz 110 -2.010528 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804410D+00
MO Center= -2.8D-01, 6.7D-01, -6.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.010848 8 C s 223 17.471985 9 C s
107 17.352568 5 C s 136 -14.806345 6 C s
165 14.347676 7 C s 252 -14.034731 10 C s
167 -6.651407 7 C py 154 6.254293 6 C dyz
254 -6.124606 10 C py 197 5.995798 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833667D+00
MO Center= -1.3D+00, 2.1D-01, -1.7D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.680285 7 C s 252 -7.418470 10 C s
136 -5.826622 6 C s 43 5.107241 2 N s
223 5.019021 9 C s 39 3.784751 2 N s
72 -2.992852 3 O s 194 -2.954860 8 C s
226 -2.919314 9 C pz 14 -2.748604 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843116D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.679957 15 H px 395 -0.578770 15 H px
402 0.551493 16 H px 394 -0.501963 15 H pz
397 0.442788 15 H pz 405 -0.443799 16 H px
404 -0.419555 16 H pz 150 -0.401839 6 C dxx
310 -0.392845 12 O s 339 0.394678 13 O s
Vector 313 Occ=0.000000D+00 E= 3.865883D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856673 17 H px 415 -0.792812 17 H px
314 -0.696767 12 O s 267 -0.687326 10 C dxy
414 -0.645253 17 H pz 339 0.609709 13 O s
417 0.592345 17 H pz 261 0.578669 10 C dxy
286 0.571114 11 N px 228 -0.561212 9 C px
Vector 314 Occ=0.000000D+00 E= 3.897221D+00
MO Center= -1.0D+00, 2.2D+00, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.696130 12 O s 343 -0.689004 13 O s
402 -0.668006 16 H px 405 0.617103 16 H px
392 0.557859 15 H px 395 -0.529800 15 H px
404 0.510860 16 H pz 180 -0.489744 7 C dxy
407 -0.478024 16 H pz 286 -0.460863 11 N px
Vector 315 Occ=0.000000D+00 E= 3.900856D+00
MO Center= -4.8D-01, 4.9D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.759227 7 C s 252 -6.477702 10 C s
194 -5.779362 8 C s 223 5.685226 9 C s
136 -5.232245 6 C s 107 5.140630 5 C s
254 -2.786000 10 C py 285 2.346880 11 N s
226 -2.204767 9 C pz 210 -2.045589 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922180D+00
MO Center= -2.7D-01, 2.9D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.910393 10 C s 169 3.936873 7 C s
223 -3.784388 9 C s 136 -3.665427 6 C s
269 -3.527370 10 C dyy 409 3.300857 17 H s
109 3.044589 5 C py 248 -2.936609 10 C s
41 -2.884679 2 N py 132 2.822332 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954075D+00
MO Center= -5.7D-01, 6.9D-01, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.868422 6 C s 223 -4.502184 9 C s
389 4.271389 15 H s 132 -3.198039 6 C s
43 -3.055350 2 N s 154 2.788697 6 C dyz
151 2.749149 6 C dxy 125 2.404702 5 C dyz
150 -2.222562 6 C dxx 165 -2.106334 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982818D+00
MO Center= -7.3D-01, -2.1D-02, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.068238 7 C s 136 -3.961885 6 C s
111 3.778987 5 C s 43 -3.387514 2 N s
165 3.360586 7 C s 399 2.517751 16 H s
182 -2.181495 7 C dyy 161 -2.083689 7 C s
107 2.052194 5 C s 125 1.848495 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019192D+00
MO Center= -4.2D-01, 1.5D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.317565 10 C s 107 8.816945 5 C s
136 -7.679310 6 C s 165 5.947578 7 C s
223 5.239792 9 C s 227 4.177458 9 C s
226 -4.034373 9 C pz 111 -3.503681 5 C s
248 3.288381 10 C s 103 -3.229941 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028185D+00
MO Center= -5.1D-01, 7.0D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.525098 7 C s 136 -9.326985 6 C s
194 -6.627482 8 C s 107 6.082607 5 C s
182 -5.043696 7 C dyy 223 4.932915 9 C s
399 4.946139 16 H s 161 -4.416315 7 C s
389 -4.106957 15 H s 132 3.850355 6 C s
Vector 321 Occ=0.000000D+00 E= 4.068243D+00
MO Center= -9.5D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.901741 5 C s 252 -2.678548 10 C s
111 -2.230881 5 C s 136 -2.092291 6 C s
255 2.056147 10 C pz 126 -1.756392 5 C dzz
253 1.712229 10 C px 90 1.626346 4 H s
114 -1.562504 5 C pz 10 1.550876 1 O s
Vector 322 Occ=0.000000D+00 E= 4.091741D+00
MO Center= -4.9D-02, 4.7D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.679081 10 C s 269 -4.059479 10 C dyy
248 -3.733396 10 C s 409 3.520683 17 H s
111 2.675256 5 C s 161 2.635950 7 C s
132 -2.394674 6 C s 169 -2.372807 7 C s
194 2.252828 8 C s 239 2.190005 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117065D+00
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.562065 7 C s 39 4.532643 2 N s
136 -4.502768 6 C s 194 -4.391241 8 C s
248 3.798667 10 C s 132 3.525803 6 C s
409 -3.458410 17 H s 190 3.416360 8 C s
103 -3.137903 5 C s 161 -3.111084 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166896D+00
MO Center= 7.2D-02, 2.9D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.488884 9 C s 252 -5.027418 10 C s
165 -4.370786 7 C s 227 -4.338621 9 C s
154 -3.797549 6 C dyz 389 -3.493281 15 H s
169 3.467487 7 C s 399 3.323993 16 H s
136 3.267987 6 C s 151 -3.082317 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193773D+00
MO Center= 8.4D-02, 4.0D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -4.028405 7 C s 168 3.812970 7 C pz
107 3.765027 5 C s 139 3.626846 6 C pz
196 -3.182633 8 C py 138 3.041906 6 C py
109 2.839425 5 C py 166 2.451764 7 C px
108 -2.340824 5 C px 39 -2.121512 2 N s
Vector 326 Occ=0.000000D+00 E= 4.194935D+00
MO Center= 4.6D-01, 8.8D-02, 6.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.079894 7 C s 168 -3.564559 7 C pz
139 -3.300063 6 C pz 107 -2.909010 5 C s
196 2.834751 8 C py 138 -2.551164 6 C py
109 -2.429366 5 C py 108 2.208436 5 C px
136 -2.093574 6 C s 166 -2.045188 7 C px
Vector 327 Occ=0.000000D+00 E= 4.232161D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.066033 5 C s 169 -5.834775 7 C s
136 5.124571 6 C s 107 -4.250263 5 C s
125 -3.808269 5 C dyz 122 -3.358190 5 C dxy
109 -3.068979 5 C py 154 -2.690339 6 C dyz
399 -2.499667 16 H s 138 -2.216121 6 C py
Vector 328 Occ=0.000000D+00 E= 4.350728D+00
MO Center= -3.8D-01, -3.5D-01, -7.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.940733 10 C pz 109 5.781576 5 C py
225 -4.976340 9 C py 138 4.932489 6 C py
253 -4.873450 10 C px 226 -4.820801 9 C pz
169 4.490433 7 C s 139 4.303538 6 C pz
168 4.304290 7 C pz 196 -4.079066 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365492D+00
MO Center= -7.2D-02, 6.3D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.454106 9 C dyz 223 -6.715213 9 C s
194 6.389499 8 C s 132 -5.066626 6 C s
209 5.061720 8 C dxy 268 -4.958598 10 C dxz
252 4.718736 10 C s 136 4.599957 6 C s
122 -4.558420 5 C dxy 181 4.562078 7 C dxz
Vector 330 Occ=0.000000D+00 E= 4.468622D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.851645 10 C s 409 -4.093198 17 H s
389 3.669590 15 H s 165 -3.093786 7 C s
269 2.849490 10 C dyy 107 -2.801216 5 C s
194 2.706302 8 C s 111 -2.516835 5 C s
227 2.480552 9 C s 241 2.460663 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592287D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.473724 16 H s 389 4.280080 15 H s
182 3.607543 7 C dyy 107 -2.999330 5 C s
151 2.941016 6 C dxy 152 -2.930646 6 C dxz
165 2.755187 7 C s 111 -2.541765 5 C s
252 -2.515380 10 C s 154 2.460550 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692911D+00
MO Center= 5.0D-01, -8.7D-02, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.427585 5 C s 409 -3.341164 17 H s
269 3.041547 10 C dyy 227 -2.758836 9 C s
239 -2.070225 9 C dxz 285 2.037451 11 N s
103 -1.976276 5 C s 241 1.774614 9 C dyz
126 -1.631759 5 C dzz 252 1.561105 10 C s
Vector 333 Occ=0.000000D+00 E= 4.705074D+00
MO Center= 9.1D-01, -3.5D-01, 9.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.424344 5 C s 227 -2.058858 9 C s
409 -1.882102 17 H s 269 1.788567 10 C dyy
169 -1.748117 7 C s 103 -1.362114 5 C s
296 -1.335533 11 N dxy 252 1.296108 10 C s
238 1.242562 9 C dxy 223 -1.232829 9 C s
Vector 334 Occ=0.000000D+00 E= 4.720084D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.908407 2 N dxx 51 0.907964 2 N dyz
57 -0.797222 2 N dyz 53 -0.758455 2 N dxx
52 -0.592406 2 N dzz 122 -0.561627 5 C dxy
125 0.469275 5 C dyz 58 0.465000 2 N dzz
69 -0.455496 3 O px 48 -0.381482 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.727200D+00
MO Center= 1.1D+00, -6.7D-01, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.247124 11 N s 223 4.466561 9 C s
252 -3.569409 10 C s 194 -3.137433 8 C s
241 2.940500 9 C dyz 111 -2.908599 5 C s
224 -2.611553 9 C px 107 2.590089 5 C s
39 -2.546891 2 N s 225 2.248748 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749662D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.973166 2 N s 103 3.381744 5 C s
248 -3.128842 10 C s 123 3.083631 5 C dxz
39 -2.955047 2 N s 126 2.885379 5 C dzz
409 2.892484 17 H s 132 -2.856937 6 C s
269 -2.821113 10 C dyy 194 2.745123 8 C s
Vector 337 Occ=0.000000D+00 E= 4.753353D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.176294 2 N dxy 48 1.162511 2 N dxy
55 -0.852003 2 N dxz 49 0.776438 2 N dxz
126 0.777107 5 C dzz 52 -0.615763 2 N dzz
56 -0.609668 2 N dyy 50 0.522711 2 N dyy
58 0.509945 2 N dzz 51 -0.483797 2 N dyz
Vector 338 Occ=0.000000D+00 E= 4.810559D+00
MO Center= -2.0D+00, -8.0D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.021874 3 O px 61 -0.825660 3 O px
67 -0.766432 3 O pz 63 0.619497 3 O pz
69 -0.618861 3 O px 71 0.473911 3 O pz
66 0.429846 3 O py 52 0.413264 2 N dzz
58 -0.384910 2 N dzz 122 0.376753 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819600D+00
MO Center= 2.3D-01, 9.6D-01, 8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.870159 9 C s 223 3.720146 9 C s
252 -3.074515 10 C s 111 3.054230 5 C s
200 -2.670293 8 C py 165 2.377529 7 C s
241 -2.066647 9 C dyz 239 2.041617 9 C dxz
238 -1.804869 9 C dxy 172 1.746543 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848362D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.316123 12 O s 343 -1.269926 13 O s
295 1.021963 11 N dxx 299 0.978515 11 N dyz
286 -0.965732 11 N px 288 0.738804 11 N pz
340 0.736375 13 O px 289 -0.653958 11 N dxx
293 -0.642956 11 N dyz 228 0.621820 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852654D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.355349 10 C s 226 2.270581 9 C pz
223 -1.853367 9 C s 169 -1.834537 7 C s
107 -1.685336 5 C s 194 -1.679459 8 C s
225 1.642419 9 C py 227 1.579662 9 C s
110 -1.440290 5 C pz 254 1.415916 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857723D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082832 1 O px 3 -0.876179 1 O px
9 -0.817590 1 O pz 11 -0.773253 1 O px
5 0.661589 1 O pz 13 0.581753 1 O pz
44 -0.563227 2 N px 15 0.471420 1 O px
8 0.455456 1 O py 46 0.398542 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883031D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.318265 9 C s 308 0.819156 12 O py
337 -0.801403 13 O py 200 0.664422 8 C py
304 -0.665813 12 O py 338 -0.660707 13 O pz
333 0.656505 13 O py 169 -0.652087 7 C s
230 0.652828 9 C pz 309 0.632805 12 O pz
Vector 344 Occ=0.000000D+00 E= 4.934824D+00
MO Center= -4.4D-01, -8.2D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.670199 5 C s 227 -4.880755 9 C s
142 2.486469 6 C py 269 -1.901146 10 C dyy
172 1.880636 7 C pz 200 -1.711956 8 C py
409 1.571032 17 H s 170 1.549806 7 C px
241 -1.361813 9 C dyz 229 -1.336607 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951546D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.275597 8 C s 252 -1.808429 10 C s
259 -1.767545 10 C pz 230 1.735291 9 C pz
225 -1.624931 9 C py 226 -1.476052 9 C pz
258 -1.313804 10 C py 409 -1.273026 17 H s
45 1.166664 2 N py 269 1.074744 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958571D+00
MO Center= 9.5D-01, 1.5D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.260467 9 C px 343 1.206026 13 O s
199 1.193314 8 C px 365 -1.188272 14 O px
314 -1.001526 12 O s 286 0.954945 11 N px
361 0.939784 14 O px 367 0.885121 14 O pz
369 0.853516 14 O px 201 -0.738467 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975617D+00
MO Center= -2.6D-01, -8.5D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.812569 6 C s 111 2.767916 5 C s
45 -1.999001 2 N py 169 -1.966327 7 C s
194 1.938229 8 C s 14 -1.879376 1 O s
68 -1.706028 3 O s 165 -1.642823 7 C s
72 1.556244 3 O s 252 -1.521250 10 C s
Vector 348 Occ=0.000000D+00 E= 5.007303D+00
MO Center= 2.2D-02, 2.6D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.316903 7 C s 270 -2.688408 10 C dyz
125 2.553919 5 C dyz 227 -2.471804 9 C s
200 -2.100028 8 C py 151 2.012160 6 C dxy
105 1.985394 5 C py 222 -1.972809 9 C pz
251 -1.768709 10 C pz 154 1.731157 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050672D+00
MO Center= 1.0D+00, -3.5D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.730706 11 N s 281 -6.060911 11 N s
111 -3.793461 5 C s 169 2.962330 7 C s
252 2.720287 10 C s 343 -2.725569 13 O s
314 -2.696804 12 O s 224 2.446370 9 C px
225 -2.328268 9 C py 230 -2.230419 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063774D+00
MO Center= -2.4D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.396420 11 N s 281 -3.502117 11 N s
252 3.386206 10 C s 223 -3.033059 9 C s
111 -2.762953 5 C s 152 2.518220 6 C dxz
165 -2.194208 7 C s 226 2.183889 9 C pz
224 2.166307 9 C px 107 -2.135876 5 C s
Vector 351 Occ=0.000000D+00 E= 5.107620D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.523287 11 N dxx 299 1.527511 11 N dyz
339 1.313354 13 O s 310 -1.300285 12 O s
282 1.058072 11 N px 336 1.019309 13 O px
300 -0.916210 11 N dzz 309 -0.778666 12 O pz
284 -0.766463 11 N pz 293 -0.724587 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.193775D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.165243 2 N s 111 -4.446370 5 C s
169 3.180328 7 C s 285 2.595927 11 N s
110 2.577362 5 C pz 125 -2.471941 5 C dyz
72 2.405868 3 O s 55 2.056021 2 N dxz
154 -2.036724 6 C dyz 43 -1.986124 2 N s
Vector 353 Occ=0.000000D+00 E= 5.252085D+00
MO Center= -1.4D+00, -6.0D-01, -2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.190578 2 N s 111 -2.533435 5 C s
122 2.275172 5 C dxy 54 -1.883780 2 N dxy
58 -1.722275 2 N dzz 10 -1.660209 1 O s
169 1.655045 7 C s 42 -1.582610 2 N pz
68 -1.546999 3 O s 107 -1.525871 5 C s
Vector 354 Occ=0.000000D+00 E= 5.324906D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.197370 9 C s 169 -5.038807 7 C s
200 4.130687 8 C py 196 -3.750225 8 C py
225 -3.694857 9 C py 168 2.749980 7 C pz
212 2.548796 8 C dyz 138 2.472592 6 C py
166 2.466925 7 C px 199 -2.316715 8 C px
Vector 355 Occ=0.000000D+00 E= 5.376837D+00
MO Center= -8.9D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.065531 2 N s 125 3.432269 5 C dyz
109 2.821743 5 C py 154 2.648511 6 C dyz
110 2.549667 5 C pz 136 -2.493661 6 C s
72 -2.428285 3 O s 252 -2.386038 10 C s
122 2.346073 5 C dxy 225 -2.352846 9 C py
Vector 356 Occ=0.000000D+00 E= 5.452517D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.661169 11 N s 39 3.569910 2 N s
241 2.837048 9 C dyz 297 -2.767022 11 N dxz
219 2.475613 9 C s 296 2.005991 11 N dxy
285 1.933460 11 N s 230 1.791342 9 C pz
240 1.795656 9 C dyy 110 1.782325 5 C pz
Vector 357 Occ=0.000000D+00 E= 5.689534D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.002901 2 N dyz 124 2.604013 5 C dyy
136 2.501539 6 C s 169 2.503440 7 C s
132 -2.474569 6 C s 123 -2.315112 5 C dxz
125 1.766411 5 C dyz 55 -1.744764 2 N dxz
269 1.676263 10 C dyy 41 1.542788 2 N py
Vector 358 Occ=0.000000D+00 E= 5.905961D+00
MO Center= -2.0D+00, -1.1D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.284733 5 C dxy 39 2.267454 2 N s
110 2.036402 5 C pz 109 1.922997 5 C py
136 -1.895437 6 C s 42 1.836389 2 N pz
54 1.829312 2 N dxy 125 -1.836929 5 C dyz
67 1.536705 3 O pz 57 1.472083 2 N dyz
Vector 359 Occ=0.000000D+00 E= 6.064021D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.607231 11 N s 223 2.456122 9 C s
252 -2.463667 10 C s 277 2.058293 11 N s
107 1.892223 5 C s 194 -1.613685 8 C s
295 1.558983 11 N dxx 307 1.478921 12 O px
165 1.437555 7 C s 300 1.232759 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.218860D+00
MO Center= 4.7D-01, 1.1D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.172014 5 C s 165 2.891558 7 C s
223 2.698220 9 C s 252 -2.581298 10 C s
212 -2.566177 8 C dyz 169 -2.408629 7 C s
210 -2.335572 8 C dxz 399 -2.295319 16 H s
182 2.275824 7 C dyy 213 -2.086826 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244329D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.923497 11 N px 307 1.408472 12 O px
280 -1.388905 11 N pz 343 1.278141 13 O s
314 -1.251704 12 O s 324 -1.189688 12 O dxx
282 1.118412 11 N px 338 -1.079123 13 O pz
357 -1.081222 13 O dyz 279 0.897897 11 N py
Vector 362 Occ=0.000000D+00 E= 6.264081D+00
MO Center= -9.4D-01, -7.8D-01, -1.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.704366 6 C s 223 -2.159390 9 C s
165 -2.025013 7 C s 122 -1.997960 5 C dxy
37 1.958319 2 N py 8 1.912549 1 O py
252 1.854208 10 C s 111 1.757222 5 C s
154 -1.765046 6 C dyz 56 -1.615443 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551218D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893310 1 O dxx 23 -0.756944 1 O dzz
22 0.668091 1 O dyz 24 -0.440763 1 O dxx
80 0.372437 3 O dyz 29 0.368967 1 O dzz
77 -0.364506 3 O dxy 28 -0.333294 1 O dyz
20 0.330450 1 O dxz 76 0.234985 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576135D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038946 13 O dxy 349 0.854258 13 O dxz
321 0.663232 12 O dyy 323 -0.665674 12 O dzz
354 -0.495997 13 O dxy 355 -0.413670 13 O dxz
111 0.356500 5 C s 322 -0.342807 12 O dyz
327 -0.320467 12 O dyy 329 0.319220 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639964D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.162443 12 O dyz 282 0.883610 11 N px
310 -0.708535 12 O s 339 0.709553 13 O s
284 -0.626771 11 N pz 348 -0.598169 13 O dxy
328 -0.591015 12 O dyz 351 -0.560300 13 O dyz
347 0.550118 13 O dxx 354 0.456407 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.644518D+00
MO Center= -2.1D+00, -8.0D-03, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.041756 3 O dxy 81 -0.748279 3 O dzz
78 0.704711 3 O dxz 83 -0.612312 3 O dxy
19 0.468189 1 O dxy 87 0.437406 3 O dzz
84 -0.413363 3 O dxz 76 0.374757 3 O dxx
79 0.373491 3 O dyy 20 0.290808 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653581D+00
MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.954935 9 C s 227 1.654769 9 C s
194 -1.613181 8 C s 20 1.577532 1 O dxz
165 1.361343 7 C s 169 -1.335268 7 C s
252 -1.323901 10 C s 225 1.120683 9 C py
43 -1.092478 2 N s 196 0.949745 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675159D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.834913 3 O dyz 76 0.800294 3 O dxx
86 -0.519645 3 O dyz 82 -0.501917 3 O dxx
81 -0.485184 3 O dzz 77 -0.407581 3 O dxy
380 0.407567 14 O dyz 377 -0.363718 14 O dxy
343 0.333983 13 O s 19 -0.332017 1 O dxy
Vector 369 Occ=0.000000D+00 E= 6.686271D+00
MO Center= 5.0D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.933202 14 O dyz 377 -0.845345 14 O dxy
376 0.647429 14 O dxx 343 0.554694 13 O s
386 -0.499754 14 O dyz 379 -0.468375 14 O dyy
383 0.452075 14 O dxy 286 0.438905 11 N px
310 -0.392135 12 O s 80 -0.383643 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695192D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.737825 10 C s 226 2.931559 9 C pz
225 2.209380 9 C py 194 -1.883246 8 C s
255 1.882018 10 C pz 285 -1.862823 11 N s
196 1.832596 8 C py 169 -1.500778 7 C s
136 -1.339066 6 C s 227 1.340603 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705660D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.187621 11 N s 223 -2.652504 9 C s
225 1.979444 9 C py 281 1.656102 11 N s
224 -1.260247 9 C px 322 1.167366 12 O dyz
368 -1.089688 14 O s 252 1.080961 10 C s
229 1.073573 9 C py 39 -1.062196 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775922D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.081572 12 O dxy 320 0.872585 12 O dxz
325 -0.780368 12 O dxy 352 -0.689113 13 O dzz
350 0.648240 13 O dyy 326 -0.623663 12 O dxz
296 -0.505073 11 N dxy 358 0.495763 13 O dzz
356 -0.462139 13 O dyy 351 -0.347552 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788708D+00
MO Center= 1.1D+00, 1.2D+00, 2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.789463 10 C s 226 2.123031 9 C pz
223 -1.882902 9 C s 209 -1.684607 8 C dxy
241 -1.561019 9 C dyz 255 1.519265 10 C pz
169 -1.467548 7 C s 225 1.407717 9 C py
165 -1.255325 7 C s 212 -1.261531 8 C dyz
Vector 374 Occ=0.000000D+00 E= 6.790381D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.177503 1 O dxy 25 -0.842230 1 O dxy
22 -0.827574 1 O dyz 28 0.593147 1 O dyz
20 0.587081 1 O dxz 21 0.546387 1 O dyy
77 -0.531624 3 O dxy 26 -0.419911 1 O dxz
27 -0.380752 1 O dyy 54 -0.369262 2 N dxy
Vector 375 Occ=0.000000D+00 E= 6.842568D+00
MO Center= 1.9D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.914839 12 O dxy 320 0.863288 12 O dxz
107 -0.828145 5 C s 325 -0.633256 12 O dxy
326 -0.601356 12 O dxz 352 0.576271 13 O dzz
348 -0.559839 13 O dxy 350 -0.554896 13 O dyy
268 -0.491612 10 C dxz 43 0.485061 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873164D+00
MO Center= -1.5D+00, -7.4D-01, -2.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.134649 2 N s 252 -1.598007 10 C s
223 1.393640 9 C s 136 -1.337825 6 C s
43 1.252815 2 N s 111 -1.144168 5 C s
109 1.115640 5 C py 255 -1.063143 10 C pz
110 0.966954 5 C pz 19 0.925902 1 O dxy
Vector 377 Occ=0.000000D+00 E= 6.873853D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.931724 12 O dxz 349 0.919049 13 O dxz
319 0.897160 12 O dxy 282 -0.687315 11 N px
348 -0.639945 13 O dxy 325 -0.596803 12 O dxy
326 0.585644 12 O dxz 355 -0.574059 13 O dxz
310 0.556728 12 O s 339 -0.521882 13 O s
Vector 378 Occ=0.000000D+00 E= 6.915275D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916313 14 O dzz 377 0.904747 14 O dxy
378 0.740497 14 O dxz 387 0.676885 14 O dzz
383 -0.663212 14 O dxy 376 0.654343 14 O dxx
384 -0.542763 14 O dxz 382 -0.481875 14 O dxx
209 -0.463096 8 C dxy 213 0.448016 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025737D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455737 2 N s 68 -2.137043 3 O s
110 2.101649 5 C pz 252 -1.682577 10 C s
78 1.399274 3 O dxz 42 1.348722 2 N pz
41 1.243894 2 N py 126 -1.218725 5 C dzz
136 -1.204937 6 C s 84 -1.187491 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052403D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.530463 5 C s 169 -1.776835 7 C s
223 -1.680193 9 C s 227 -1.454884 9 C s
252 1.045414 10 C s 219 0.991314 9 C s
142 0.911074 6 C py 39 -0.897290 2 N s
285 -0.895047 11 N s 107 0.854344 5 C s
Vector 381 Occ=0.000000D+00 E= 7.127905D+00
MO Center= -1.7D+00, -2.7D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.837188 3 O s 109 2.851710 5 C py
136 -2.850880 6 C s 72 -2.299159 3 O s
252 2.142405 10 C s 41 -2.056723 2 N py
43 2.014866 2 N s 70 -2.008531 3 O py
40 1.969036 2 N px 89 -1.938756 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174684D+00
MO Center= 7.5D-01, 1.5D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.427221 9 C s 212 2.015541 8 C dyz
169 1.928153 7 C s 68 -1.785013 3 O s
211 1.186601 8 C dyy 165 -1.150140 7 C s
210 -1.141731 8 C dxz 378 1.086088 14 O dxz
384 -1.073894 14 O dxz 241 1.067955 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214222D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.663234 12 O s 339 -3.662048 13 O s
282 -2.350809 11 N px 284 1.702340 11 N pz
311 -1.577676 12 O px 342 1.245458 13 O pz
351 -1.185831 13 O dyz 283 -1.092460 11 N py
357 0.957126 13 O dyz 341 -0.939964 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255678D+00
MO Center= 5.6D-01, 1.2D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.746100 14 O s 165 -5.483642 7 C s
223 -5.386547 9 C s 252 5.135659 10 C s
194 4.256827 8 C s 197 -4.266988 8 C pz
136 3.227364 6 C s 213 -2.773626 8 C dzz
371 -2.707585 14 O pz 190 -2.636302 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258346D+00
MO Center= -7.6D-01, -8.3D-01, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.326968 1 O s 368 3.527359 14 O s
41 3.312029 2 N py 165 -3.124731 7 C s
136 2.785801 6 C s 12 2.303956 1 O py
111 2.209409 5 C s 109 -2.122069 5 C py
197 -2.052763 8 C pz 223 -1.982149 9 C s
Vector 386 Occ=0.000000D+00 E= 7.274312D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.931391 5 C s 41 1.848323 2 N py
72 -1.850378 3 O s 71 -1.701763 3 O pz
89 -1.709861 4 H s 86 1.689007 3 O dyz
80 -1.614040 3 O dyz 109 -1.253533 5 C py
69 -1.203161 3 O px 83 1.165445 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295204D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.288221 11 N s 227 -3.325854 9 C s
339 3.305809 13 O s 310 3.280774 12 O s
230 -3.163969 9 C pz 228 -2.940058 9 C px
169 2.679914 7 C s 277 -1.911448 11 N s
282 -1.759875 11 N px 200 -1.740071 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517490D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.306051 5 C s 132 4.676340 6 C s
107 4.026461 5 C s 169 -3.983588 7 C s
161 3.415248 7 C s 43 -2.988832 2 N s
165 3.002975 7 C s 248 2.675190 10 C s
103 2.644166 5 C s 136 2.400472 6 C s
Vector 389 Occ=0.000000D+00 E= 8.550828D+00
MO Center= -5.5D-03, 1.7D-01, 8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.474708 10 C s 223 4.340410 9 C s
111 3.636642 5 C s 219 3.170964 9 C s
285 -2.995415 11 N s 161 -2.923095 7 C s
252 2.540148 10 C s 169 -2.280394 7 C s
132 -2.066209 6 C s 136 -2.024028 6 C s
Vector 390 Occ=0.000000D+00 E= 8.664936D+00
MO Center= -1.1D-01, 6.1D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.744657 5 C s 111 -4.006514 5 C s
190 -3.685528 8 C s 103 3.613254 5 C s
285 3.436678 11 N s 169 3.375363 7 C s
194 -3.055926 8 C s 223 -2.984657 9 C s
219 -2.872216 9 C s 161 -2.519166 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743211D+00
MO Center= -5.2D-02, 8.7D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.805604 8 C s 107 5.452524 5 C s
190 4.361498 8 C s 103 2.910288 5 C s
213 -2.436299 8 C dzz 202 -2.377923 8 C dxx
207 -2.387152 8 C dzz 205 -2.353909 8 C dyy
165 -2.276113 7 C s 211 -2.230786 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808281D+00
MO Center= -2.3D-01, 6.8D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.525043 7 C s 136 5.417264 6 C s
223 5.178324 9 C s 169 5.029438 7 C s
227 -4.886042 9 C s 252 -4.840970 10 C s
219 2.811782 9 C s 132 2.754853 6 C s
161 -2.717893 7 C s 248 -2.702069 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895262D+00
MO Center= -1.9D-01, 5.9D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.474634 10 C s 223 6.870628 9 C s
165 6.600301 7 C s 136 -6.417451 6 C s
194 -6.260379 8 C s 107 6.029411 5 C s
248 -2.499216 10 C s 132 -2.327962 6 C s
161 2.308245 7 C s 219 2.163966 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256552D+01
MO Center= 4.2D-01, -7.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.328143 11 N s 281 -5.282884 11 N s
39 4.978215 2 N s 35 4.253768 2 N s
111 3.767387 5 C s 289 2.496352 11 N dxx
292 2.500398 11 N dyy 294 2.499517 11 N dzz
169 -2.150164 7 C s 47 -2.049847 2 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258429D+01
MO Center= -1.7D-01, -6.8D-01, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.414156 2 N s 111 5.575625 5 C s
35 5.137308 2 N s 277 4.392156 11 N s
281 4.289357 11 N s 169 -2.984825 7 C s
47 -2.503585 2 N dxx 52 -2.501351 2 N dzz
50 -2.487819 2 N dyy 53 -2.152665 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760943D+01
MO Center= 5.3D-01, -8.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.010329 2 N s 169 4.876159 7 C s
335 -4.291652 13 O s 306 -4.238963 12 O s
339 -3.990670 13 O s 64 3.958491 3 O s
310 -3.940397 12 O s 72 -3.645680 3 O s
68 3.613308 3 O s 111 -3.328863 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764567D+01
MO Center= -3.7D-01, -3.8D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.262057 5 C s 227 -7.745852 9 C s
43 -6.673025 2 N s 72 4.884994 3 O s
64 -4.807169 3 O s 68 -4.606666 3 O s
142 3.534567 6 C py 285 -3.405610 11 N s
169 -3.354047 7 C s 10 -3.096680 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769842D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.100109 14 O s 364 7.024667 14 O s
111 6.401264 5 C s 227 -4.460694 9 C s
223 -4.304147 9 C s 165 -3.552565 7 C s
194 3.444894 8 C s 376 -3.147009 14 O dxx
381 -3.157888 14 O dzz 43 -3.130311 2 N s
Vector 399 Occ=0.000000D+00 E= 1.775858D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.249826 1 O s 10 -7.094251 1 O s
6 -6.265219 1 O s 72 -5.040272 3 O s
45 4.813650 2 N py 68 4.236663 3 O s
64 3.898195 3 O s 43 -3.644768 2 N s
169 3.089679 7 C s 18 2.819319 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777402D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.898982 12 O s 343 -5.904359 13 O s
310 -5.651279 12 O s 339 5.598187 13 O s
306 -5.312301 12 O s 335 5.239086 13 O s
286 -3.133727 11 N px 318 2.372290 12 O dxx
321 2.363846 12 O dyy 323 2.364058 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469141D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.218765 5 C s 169 -6.976263 7 C s
165 4.554088 7 C s 223 4.397153 9 C s
161 3.661951 7 C s 285 -3.648998 11 N s
107 3.485153 5 C s 132 3.283168 6 C s
43 -2.791942 2 N s 157 -2.719285 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554857D+01
MO Center= 7.5D-02, 8.0D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.238345 8 C s 165 -6.516827 7 C s
169 4.008342 7 C s 190 3.627112 8 C s
252 -3.642178 10 C s 136 3.394636 6 C s
186 -3.218320 8 C s 248 -2.963464 10 C s
213 -2.466035 8 C dzz 244 2.427026 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564367D+01
MO Center= -3.4D-01, 6.1D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.160818 5 C s 223 4.075680 9 C s
285 -4.055054 11 N s 169 -3.913012 7 C s
136 -3.728224 6 C s 248 3.643187 10 C s
132 -3.519329 6 C s 111 3.464406 5 C s
219 2.595319 9 C s 128 2.536734 6 C s
Vector 404 Occ=0.000000D+00 E= 3.567531D+01
MO Center= -2.9D-01, 1.2D+00, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.009181 9 C s 227 -5.130553 9 C s
136 4.953508 6 C s 194 -4.977240 8 C s
165 -3.469911 7 C s 132 3.394734 6 C s
161 -3.279414 7 C s 128 -2.673866 6 C s
200 -2.440150 8 C py 252 -2.427372 10 C s
Vector 405 Occ=0.000000D+00 E= 3.596234D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.320395 5 C s 103 4.993522 5 C s
99 -4.258222 5 C s 124 -3.291959 5 C dyy
126 -3.283758 5 C dzz 43 -3.138185 2 N s
252 -3.146059 10 C s 121 -3.051879 5 C dxx
169 2.805581 7 C s 115 -2.664652 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632455D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.697317 9 C s 252 -5.826132 10 C s
194 -4.302157 8 C s 219 3.990338 9 C s
248 -3.927239 10 C s 215 -3.048452 9 C s
132 -2.965561 6 C s 169 2.836483 7 C s
244 2.715275 10 C s 161 2.468235 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058130D+01
MO Center= 3.9D-01, -7.6D-01, 9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.848830 11 N s 39 5.705197 2 N s
111 5.206191 5 C s 277 -4.323762 11 N s
273 3.451176 11 N s 35 3.396341 2 N s
31 -2.889996 2 N s 169 -2.671720 7 C s
298 2.089630 11 N dyy 272 -2.030047 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085124D+01
MO Center= -1.4D-01, -6.9D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.537790 2 N s 111 6.205659 5 C s
281 5.113127 11 N s 35 4.049054 2 N s
169 -3.752840 7 C s 277 3.671189 11 N s
31 -3.471052 2 N s 273 -2.903306 11 N s
53 -2.309101 2 N dxx 56 -2.250803 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706818D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.859004 9 C s 339 4.946897 13 O s
310 4.802510 12 O s 285 3.715851 11 N s
335 3.592430 13 O s 343 -3.566564 13 O s
306 3.506885 12 O s 314 -3.462464 12 O s
200 3.409695 8 C py 169 -3.228374 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720839D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.521361 14 O s 223 -5.372077 9 C s
364 4.922972 14 O s 360 -4.271430 14 O s
165 -3.902602 7 C s 194 3.464751 8 C s
252 3.285529 10 C s 285 3.234918 11 N s
197 -3.180080 8 C pz 136 3.111328 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753206D+01
MO Center= -1.2D+00, -1.2D+00, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.015581 5 C s 43 -10.564329 2 N s
227 -8.172050 9 C s 14 7.367209 1 O s
10 -6.714420 1 O s 142 4.335699 6 C py
6 -4.269221 1 O s 169 -3.995987 7 C s
2 3.643457 1 O s 72 3.576102 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754140D+01
MO Center= 1.9D+00, -1.1D+00, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.636203 12 O s 343 -6.305824 13 O s
310 -5.897940 12 O s 339 5.468111 13 O s
306 -3.736834 12 O s 286 -3.532026 11 N px
335 3.427063 13 O s 302 3.183988 12 O s
331 -2.922197 13 O s 111 2.691990 5 C s
Vector 413 Occ=0.000000D+00 E= 6.769009D+01
MO Center= -1.9D+00, -2.7D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.390210 3 O s 111 7.434162 5 C s
68 -6.780555 3 O s 14 -6.620764 1 O s
169 -5.977286 7 C s 45 -5.337481 2 N py
10 4.794641 1 O s 64 -4.384666 3 O s
60 3.741572 3 O s 44 3.015812 2 N px
center of mass
--------------
x = 0.06458333 y = -0.02508827 z = 0.07146952
moments of inertia (a.u.)
------------------
3168.307344631108 211.366381131203 -1473.065710735166
211.366381131203 3525.504273833106 -179.848278796778
-1473.065710735166 -179.848278796778 2316.109120903594
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.895627 -1.677994 -1.677994 1.460361
1 0 1 0 0.292483 -0.065496 -0.065496 0.423476
1 0 0 1 -2.364265 -2.251677 -2.251677 2.139089
2 2 0 0 -55.765981 -371.510945 -371.510945 687.255908
2 1 1 0 -1.393454 57.106666 57.106666 -115.606786
2 1 0 1 0.386420 -377.876072 -377.876072 756.138564
2 0 2 0 -55.478352 -287.001263 -287.001263 518.524175
2 0 1 1 -1.067360 -46.867695 -46.867695 92.668030
2 0 0 2 -56.651719 -589.319087 -589.319087 1121.986455
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000042 0.000041 -0.000028
2 N -2.591102 -1.009237 -4.004061 -0.000115 0.000153 0.000077
3 O -4.291746 0.531948 -5.393206 0.000102 -0.000188 0.000072
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000060 0.000054
5 C -1.533730 0.123698 -1.973717 -0.000049 -0.000048 -0.000165
6 C -2.107704 2.690455 -1.313794 0.000035 0.000081 0.000048
7 C -1.004356 3.753778 0.747576 -0.000109 0.000012 -0.000137
8 C 0.780652 2.385487 2.367926 -0.000077 0.000036 0.000040
9 C 1.274346 -0.248947 1.554241 -0.000030 -0.000139 -0.000113
10 C 0.191087 -1.343103 -0.491220 0.000080 -0.000008 0.000070
11 N 3.061920 -1.704620 3.114616 -0.000415 -0.000213 0.000272
12 O 5.315622 -1.492977 2.579376 0.000307 -0.000048 -0.000062
13 O 2.152277 -2.966233 4.843446 0.000140 0.000222 -0.000186
14 O 1.788954 3.324980 4.249314 0.000075 0.000040 0.000121
15 H -3.424714 3.752866 -2.480242 0.000006 -0.000035 -0.000033
16 H -1.406133 5.698104 1.292871 0.000016 0.000012 0.000017
17 H 0.588110 -3.287127 -1.037381 -0.000004 0.000021 -0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 76.81 |
----------------------------------------
| WALL | 0.04 | 77.09 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -715.94521516 -2.2D-06 0.00031 0.00007 0.00071 0.00171 4091.4
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 1.23297 -0.00002
2 Stretch 2 3 1.41965 -0.00021
3 Stretch 2 5 1.35162 -0.00018
4 Stretch 3 4 0.98061 -0.00007
5 Stretch 5 6 1.43496 0.00003
6 Stretch 5 10 1.43214 0.00004
7 Stretch 6 7 1.35920 -0.00005
8 Stretch 6 15 1.08756 -0.00000
9 Stretch 7 8 1.46688 0.00011
10 Stretch 7 16 1.08954 0.00001
11 Stretch 8 9 1.48227 0.00014
12 Stretch 8 14 1.23412 0.00015
13 Stretch 9 10 1.35479 -0.00006
14 Stretch 9 11 1.47309 0.00005
15 Stretch 10 17 1.08902 -0.00001
16 Stretch 11 12 1.23089 0.00031
17 Stretch 11 13 1.23060 -0.00031
18 Bend 1 2 3 116.83912 0.00000
19 Bend 1 2 5 128.37561 0.00000
20 Bend 2 3 4 100.54889 0.00002
21 Bend 2 5 6 121.71411 -0.00003
22 Bend 2 5 10 117.31438 -0.00002
23 Bend 3 2 5 114.78527 -0.00001
24 Bend 5 6 7 119.75195 0.00001
25 Bend 5 6 15 119.13242 -0.00003
26 Bend 5 10 9 118.40402 0.00001
27 Bend 5 10 17 119.31161 -0.00002
28 Bend 6 5 10 120.97145 0.00005
29 Bend 6 7 8 122.77855 -0.00001
30 Bend 6 7 16 121.30998 0.00002
31 Bend 7 6 15 121.11564 0.00002
32 Bend 7 8 9 114.07524 -0.00003
33 Bend 7 8 14 123.44374 0.00003
34 Bend 8 7 16 115.91147 -0.00000
35 Bend 8 9 10 124.01848 -0.00002
36 Bend 8 9 11 116.24183 0.00001
37 Bend 9 8 14 122.48087 0.00000
38 Bend 9 10 17 122.28437 0.00002
39 Bend 9 11 12 116.46283 0.00004
40 Bend 9 11 13 116.69366 -0.00001
41 Bend 10 9 11 119.73969 0.00001
42 Bend 12 11 13 126.82872 -0.00003
43 Torsion 1 2 3 4 -0.03014 0.00001
44 Torsion 1 2 5 6 179.82607 -0.00002
45 Torsion 1 2 5 10 -0.25993 -0.00003
46 Torsion 2 5 6 7 179.87417 -0.00001
47 Torsion 2 5 6 15 -0.13487 -0.00001
48 Torsion 2 5 10 9 -179.96922 0.00002
49 Torsion 2 5 10 17 0.01543 0.00001
50 Torsion 3 2 5 6 -0.18487 -0.00002
51 Torsion 3 2 5 10 179.72913 -0.00003
52 Torsion 4 3 2 5 179.97948 0.00001
53 Torsion 5 6 7 8 -0.00418 -0.00000
54 Torsion 5 6 7 16 -179.97418 -0.00000
55 Torsion 5 10 9 8 0.18959 -0.00001
56 Torsion 5 10 9 11 -179.84147 -0.00002
57 Torsion 6 5 10 9 -0.05455 0.00001
58 Torsion 6 5 10 17 179.93010 0.00000
59 Torsion 6 7 8 9 0.12060 0.00001
60 Torsion 6 7 8 14 -179.74045 0.00001
61 Torsion 7 6 5 10 -0.03671 -0.00000
62 Torsion 7 8 9 10 -0.21945 -0.00000
63 Torsion 7 8 9 11 179.81062 0.00001
64 Torsion 8 7 6 15 -179.99495 -0.00000
65 Torsion 8 9 10 17 -179.79458 -0.00000
66 Torsion 8 9 11 12 -86.78759 -0.00003
67 Torsion 8 9 11 13 91.91008 -0.00004
68 Torsion 9 8 7 16 -179.90788 0.00000
69 Torsion 10 5 6 15 179.95425 -0.00000
70 Torsion 10 9 8 14 179.64311 -0.00000
71 Torsion 10 9 11 12 93.24111 -0.00002
72 Torsion 10 9 11 13 -88.06122 -0.00004
73 Torsion 11 9 8 14 -0.32682 0.00001
74 Torsion 11 9 10 17 0.17436 -0.00001
75 Torsion 14 8 7 16 0.23106 0.00000
76 Torsion 15 6 7 16 0.03504 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -715.94521516 -2.2D-06 0.00031 0.00007 0.00071 0.00171 4091.4
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 1.23297 -0.00002
2 Stretch 2 3 1.41965 -0.00021
3 Stretch 2 5 1.35162 -0.00018
4 Stretch 3 4 0.98061 -0.00007
5 Stretch 5 6 1.43496 0.00003
6 Stretch 5 10 1.43214 0.00004
7 Stretch 6 7 1.35920 -0.00005
8 Stretch 6 15 1.08756 -0.00000
9 Stretch 7 8 1.46688 0.00011
10 Stretch 7 16 1.08954 0.00001
11 Stretch 8 9 1.48227 0.00014
12 Stretch 8 14 1.23412 0.00015
13 Stretch 9 10 1.35479 -0.00006
14 Stretch 9 11 1.47309 0.00005
15 Stretch 10 17 1.08902 -0.00001
16 Stretch 11 12 1.23089 0.00031
17 Stretch 11 13 1.23060 -0.00031
18 Bend 1 2 3 116.83912 0.00000
19 Bend 1 2 5 128.37561 0.00000
20 Bend 2 3 4 100.54889 0.00002
21 Bend 2 5 6 121.71411 -0.00003
22 Bend 2 5 10 117.31438 -0.00002
23 Bend 3 2 5 114.78527 -0.00001
24 Bend 5 6 7 119.75195 0.00001
25 Bend 5 6 15 119.13242 -0.00003
26 Bend 5 10 9 118.40402 0.00001
27 Bend 5 10 17 119.31161 -0.00002
28 Bend 6 5 10 120.97145 0.00005
29 Bend 6 7 8 122.77855 -0.00001
30 Bend 6 7 16 121.30998 0.00002
31 Bend 7 6 15 121.11564 0.00002
32 Bend 7 8 9 114.07524 -0.00003
33 Bend 7 8 14 123.44374 0.00003
34 Bend 8 7 16 115.91147 -0.00000
35 Bend 8 9 10 124.01848 -0.00002
36 Bend 8 9 11 116.24183 0.00001
37 Bend 9 8 14 122.48087 0.00000
38 Bend 9 10 17 122.28437 0.00002
39 Bend 9 11 12 116.46283 0.00004
40 Bend 9 11 13 116.69366 -0.00001
41 Bend 10 9 11 119.73969 0.00001
42 Bend 12 11 13 126.82872 -0.00003
43 Torsion 1 2 3 4 -0.03014 0.00001
44 Torsion 1 2 5 6 179.82607 -0.00002
45 Torsion 1 2 5 10 -0.25993 -0.00003
46 Torsion 2 5 6 7 179.87417 -0.00001
47 Torsion 2 5 6 15 -0.13487 -0.00001
48 Torsion 2 5 10 9 -179.96922 0.00002
49 Torsion 2 5 10 17 0.01543 0.00001
50 Torsion 3 2 5 6 -0.18487 -0.00002
51 Torsion 3 2 5 10 179.72913 -0.00003
52 Torsion 4 3 2 5 179.97948 0.00001
53 Torsion 5 6 7 8 -0.00418 -0.00000
54 Torsion 5 6 7 16 -179.97418 -0.00000
55 Torsion 5 10 9 8 0.18959 -0.00001
56 Torsion 5 10 9 11 -179.84147 -0.00002
57 Torsion 6 5 10 9 -0.05455 0.00001
58 Torsion 6 5 10 17 179.93010 0.00000
59 Torsion 6 7 8 9 0.12060 0.00001
60 Torsion 6 7 8 14 -179.74045 0.00001
61 Torsion 7 6 5 10 -0.03671 -0.00000
62 Torsion 7 8 9 10 -0.21945 -0.00000
63 Torsion 7 8 9 11 179.81062 0.00001
64 Torsion 8 7 6 15 -179.99495 -0.00000
65 Torsion 8 9 10 17 -179.79458 -0.00000
66 Torsion 8 9 11 12 -86.78759 -0.00003
67 Torsion 8 9 11 13 91.91008 -0.00004
68 Torsion 9 8 7 16 -179.90788 0.00000
69 Torsion 10 5 6 15 179.95425 -0.00000
70 Torsion 10 9 8 14 179.64311 -0.00000
71 Torsion 10 9 11 12 93.24111 -0.00002
72 Torsion 10 9 11 13 -88.06122 -0.00004
73 Torsion 11 9 8 14 -0.32682 0.00001
74 Torsion 11 9 10 17 0.17436 -0.00001
75 Torsion 14 8 7 16 0.23106 0.00000
76 Torsion 15 6 7 16 0.03504 -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 -1.19802481 -1.68325158 -2.53071154
2 N 7.0000 -1.37115232 -0.53406510 -2.11885806
3 O 8.0000 -2.27109437 0.28149491 -2.85396200
4 H 1.0000 -2.54202967 -0.34198073 -3.56068846
5 C 6.0000 -0.81161510 0.06545833 -1.04444612
6 C 6.0000 -1.11534893 1.42372735 -0.69523007
7 C 6.0000 -0.53148258 1.98641403 0.39560015
8 C 6.0000 0.41310354 1.26234559 1.25305244
9 C 6.0000 0.67435471 -0.13173691 0.82246873
10 C 6.0000 0.10111913 -0.71073955 -0.25994257
11 N 7.0000 1.62029842 -0.90204612 1.64818368
12 O 8.0000 2.81290606 -0.79004948 1.36494690
13 O 8.0000 1.13893611 -1.56966322 2.56304123
14 O 8.0000 0.94667352 1.75950370 2.24864037
15 H 1.0000 -1.81228072 1.98593125 -1.31248789
16 H 1.0000 -0.74409345 3.01530681 0.68415794
17 H 1.0000 0.31121428 -1.73947267 -0.54895845
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 770.3325016202
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4603610803 0.4234756362 2.1390894516
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 1.23297 0.01920
2 Stretch 2 3 1.41965 0.21035
3 Stretch 2 5 1.35162 -0.08090
4 Stretch 3 4 0.98061 -0.00216
5 Stretch 5 6 1.43496 0.04037
6 Stretch 5 10 1.43214 0.03833
7 Stretch 6 7 1.35920 -0.03719
8 Stretch 6 15 1.08756 0.00014
9 Stretch 7 8 1.46688 0.05736
10 Stretch 7 16 1.08954 -0.00433
11 Stretch 8 9 1.48227 0.06935
12 Stretch 8 14 1.23412 -0.03631
13 Stretch 9 10 1.35479 -0.04950
14 Stretch 9 11 1.47309 0.01137
15 Stretch 10 17 1.08902 0.00026
16 Stretch 11 12 1.23089 -0.01150
17 Stretch 11 13 1.23060 -0.01238
18 Bend 1 2 3 116.83912 -0.65039
19 Bend 1 2 5 128.37561 6.55160
20 Bend 2 3 4 100.54889 -4.31863
21 Bend 2 5 6 121.71411 2.63482
22 Bend 2 5 10 117.31438 -3.14780
23 Bend 3 2 5 114.78527 -5.90103
24 Bend 5 6 7 119.75195 0.56443
25 Bend 5 6 15 119.13242 -3.79924
26 Bend 5 10 9 118.40402 -0.11634
27 Bend 5 10 17 119.31161 -3.05139
28 Bend 6 5 10 120.97145 0.51324
29 Bend 6 7 8 122.77855 -0.70818
30 Bend 6 7 16 121.30998 2.42519
31 Bend 7 6 15 121.11564 3.23493
32 Bend 7 8 9 114.07524 -0.55601
33 Bend 7 8 14 123.44374 2.99986
34 Bend 8 7 16 115.91147 -1.71684
35 Bend 8 9 10 124.01848 0.30319
36 Bend 8 9 11 116.24183 -4.65894
37 Bend 9 8 14 122.48087 -2.44388
38 Bend 9 10 17 122.28437 3.16792
39 Bend 9 11 12 116.46283 -0.25367
40 Bend 9 11 13 116.69366 0.19637
41 Bend 10 9 11 119.73969 4.35606
42 Bend 12 11 13 126.82872 1.78401
43 Torsion 1 2 3 4 -0.03014 -0.10150
44 Torsion 1 2 5 6 179.82607 0.22951
45 Torsion 1 2 5 10 -0.25993 0.34857
46 Torsion 2 5 6 7 179.87417 0.25973
47 Torsion 2 5 6 15 -0.13487 0.12382
48 Torsion 2 5 10 9 -179.96922 -0.33879
49 Torsion 2 5 10 17 0.01543 -0.19380
50 Torsion 3 2 5 6 -0.18487 0.37763
51 Torsion 3 2 5 10 179.72913 0.49669
52 Torsion 4 3 2 5 179.97948 -0.24424
53 Torsion 5 6 7 8 -0.00418 0.01972
54 Torsion 5 6 7 16 -179.97418 -0.11003
55 Torsion 5 10 9 8 0.18959 0.12781
56 Torsion 5 10 9 11 -179.84147 0.30080
57 Torsion 6 5 10 9 -0.05455 -0.21621
58 Torsion 6 5 10 17 179.93010 -0.07123
59 Torsion 6 7 8 9 0.12060 -0.10628
60 Torsion 6 7 8 14 -179.74045 -0.09069
61 Torsion 7 6 5 10 -0.03671 0.14380
62 Torsion 7 8 9 10 -0.21945 0.02703
63 Torsion 7 8 9 11 179.81062 -0.15774
64 Torsion 8 7 6 15 -179.99495 0.14941
65 Torsion 8 9 10 17 -179.79458 -0.01138
66 Torsion 8 9 11 12 -86.78759 8.12887
67 Torsion 8 9 11 13 91.91008 -7.42874
68 Torsion 9 8 7 16 -179.90788 0.02309
69 Torsion 10 5 6 15 179.95425 0.00789
70 Torsion 10 9 8 14 179.64311 0.01930
71 Torsion 10 9 11 12 93.24111 7.95977
72 Torsion 10 9 11 13 -88.06122 -7.59785
73 Torsion 11 9 8 14 -0.32682 -0.16548
74 Torsion 11 9 10 17 0.17436 0.16161
75 Torsion 14 8 7 16 0.23106 0.03869
76 Torsion 15 6 7 16 0.03504 0.01967
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.32998 | 1.23297
3 O | 2 N | 2.68275 | 1.41965
4 H | 3 O | 1.85308 | 0.98061
5 C | 2 N | 2.55419 | 1.35162
6 C | 5 C | 2.71168 | 1.43496
7 C | 6 C | 2.56852 | 1.35920
8 C | 7 C | 2.77200 | 1.46688
9 C | 8 C | 2.80108 | 1.48227
10 C | 5 C | 2.70634 | 1.43214
10 C | 9 C | 2.56018 | 1.35479
11 N | 9 C | 2.78373 | 1.47309
12 O | 11 N | 2.32604 | 1.23089
13 O | 11 N | 2.32550 | 1.23060
14 O | 8 C | 2.33215 | 1.23412
15 H | 6 C | 2.05520 | 1.08756
16 H | 7 C | 2.05893 | 1.08954
17 H | 10 C | 2.05795 | 1.08902
------------------------------------------------------------------------------
number of included internuclear distances: 17
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 116.84
1 O | 2 N | 5 C | 128.38
3 O | 2 N | 5 C | 114.79
2 N | 3 O | 4 H | 100.55
2 N | 5 C | 6 C | 121.71
2 N | 5 C | 10 C | 117.31
6 C | 5 C | 10 C | 120.97
5 C | 6 C | 7 C | 119.75
5 C | 6 C | 15 H | 119.13
7 C | 6 C | 15 H | 121.12
6 C | 7 C | 8 C | 122.78
6 C | 7 C | 16 H | 121.31
8 C | 7 C | 16 H | 115.91
7 C | 8 C | 9 C | 114.08
7 C | 8 C | 14 O | 123.44
9 C | 8 C | 14 O | 122.48
8 C | 9 C | 10 C | 124.02
8 C | 9 C | 11 N | 116.24
10 C | 9 C | 11 N | 119.74
5 C | 10 C | 9 C | 118.40
5 C | 10 C | 17 H | 119.31
9 C | 10 C | 17 H | 122.28
9 C | 11 N | 12 O | 116.46
9 C | 11 N | 13 O | 116.69
12 O | 11 N | 13 O | 126.83
------------------------------------------------------------------------------
number of included internuclear angles: 25
==============================================================================
Task times cpu: 4079.0s wall: 4090.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36513E-07
Largest S eigenvalue : 8.31733E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.37D-07 2.07D-06 2.53D-06 8.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 4096.5
Time prior to 1st pass: 4096.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249646
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -715.9452151649 -1.49D+03 1.12D-06 2.13D-08 4130.2
d= 0,ls=0.0,diis 2 -715.9452151146 5.03D-08 9.62D-07 4.21D-07 4165.2
Total DFT energy = -715.945215114597
One electron energy = -2505.982341716042
Coulomb energy = 1109.534153821151
Exchange-Corr. energy = -89.829528839868
Nuclear repulsion energy = 770.332501620162
Numeric. integr. density = 93.999982983510
Total iterative time = 68.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.887280D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553288 3 O s 60 0.461766 3 O s
111 -0.080705 5 C s 72 -0.060586 3 O s
169 0.050378 7 C s 68 0.047808 3 O s
43 0.042319 2 N s 227 0.025402 9 C s
Vector 2 Occ=2.000000D+00 E=-1.883338D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553266 1 O s 2 0.461811 1 O s
14 -0.065728 1 O s 43 0.059095 2 N s
10 0.051869 1 O s 111 -0.048551 5 C s
227 0.038595 9 C s 45 -0.028591 2 N py
Vector 3 Occ=2.000000D+00 E=-1.880688D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553234 13 O s 331 0.461889 13 O s
343 -0.048988 13 O s 339 0.047786 13 O s
227 0.038998 9 C s 111 -0.028260 5 C s
Vector 4 Occ=2.000000D+00 E=-1.880684D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553234 12 O s 302 0.461888 12 O s
314 -0.049057 12 O s 310 0.047803 12 O s
227 0.039641 9 C s 111 -0.026674 5 C s
Vector 5 Occ=2.000000D+00 E=-1.875723D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553253 14 O s 360 0.461889 14 O s
368 0.054460 14 O s 223 -0.035788 9 C s
165 -0.028051 7 C s
Vector 6 Occ=2.000000D+00 E=-1.423695D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559856 2 N s 31 0.455852 2 N s
39 0.064174 2 N s 111 0.063234 5 C s
169 -0.036118 7 C s 35 0.025670 2 N s
Vector 7 Occ=2.000000D+00 E=-1.422757D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559853 11 N s 273 0.455912 11 N s
281 0.053339 11 N s 277 0.028128 11 N s
Vector 8 Occ=2.000000D+00 E=-9.996242D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565752 8 C s 186 0.450720 8 C s
194 0.064769 8 C s 190 0.036006 8 C s
111 0.028525 5 C s 169 -0.025166 7 C s
Vector 9 Occ=2.000000D+00 E=-9.995841D+00
MO Center= -8.1D-01, 6.6D-02, -1.0D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565788 5 C s 99 0.450314 5 C s
107 0.076177 5 C s 103 0.032031 5 C s
126 -0.027700 5 C dzz 43 -0.027523 2 N s
124 -0.026433 5 C dyy 121 -0.025449 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.978018D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565779 9 C s 215 0.450441 9 C s
223 0.078486 9 C s 111 0.050046 5 C s
219 0.034483 9 C s 285 -0.028091 11 N s
237 -0.025847 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.955714D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565760 10 C s 244 0.450439 10 C s
111 0.075726 5 C s 169 -0.072048 7 C s
248 0.046584 10 C s 165 0.031816 7 C s
252 0.031125 10 C s
Vector 12 Occ=2.000000D+00 E=-9.949816D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565709 6 C s 128 0.450560 6 C s
132 0.046083 6 C s 227 -0.044036 9 C s
111 0.043127 5 C s 136 0.035246 6 C s
223 0.026249 9 C s
Vector 13 Occ=2.000000D+00 E=-9.933366D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565677 7 C s 157 0.450681 7 C s
165 0.053742 7 C s 111 0.040255 5 C s
161 0.039574 7 C s 169 -0.032840 7 C s
252 0.027625 10 C s
Vector 14 Occ=2.000000D+00 E=-1.158204D+00
MO Center= -1.5D+00, -7.5D-01, -2.4D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374399 2 N s 6 0.302846 1 O s
64 0.236841 3 O s 10 0.183568 1 O s
68 0.130953 3 O s 31 -0.129075 2 N s
39 0.117285 2 N s 2 -0.103906 1 O s
8 0.095252 1 O py 111 0.090672 5 C s
Vector 15 Occ=2.000000D+00 E=-1.151456D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.396486 11 N s 306 0.263718 12 O s
335 0.264223 13 O s 281 0.150886 11 N s
310 0.148152 12 O s 339 0.148577 13 O s
273 -0.139460 11 N s 285 0.123816 11 N s
272 -0.093714 11 N s 302 -0.089805 12 O s
Vector 16 Occ=2.000000D+00 E=-1.013837D+00
MO Center= -1.9D+00, -3.9D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.445456 3 O s 68 0.296204 3 O s
6 -0.289542 1 O s 10 -0.212110 1 O s
60 -0.147943 3 O s 37 0.136781 2 N py
2 0.098762 1 O s 59 -0.096896 3 O s
33 0.093015 2 N py 88 0.075683 4 H s
Vector 17 Occ=2.000000D+00 E=-9.907543D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.359660 12 O s 335 -0.359617 13 O s
310 0.225149 12 O s 339 -0.225689 13 O s
278 0.162239 11 N px 302 -0.120212 12 O s
331 0.120233 13 O s 280 -0.116293 11 N pz
274 0.114009 11 N px 307 -0.090657 12 O px
Vector 18 Occ=2.000000D+00 E=-9.671863D-01
MO Center= 7.6D-01, 1.6D+00, 1.9D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.463885 14 O s 368 0.331294 14 O s
190 0.221192 8 C s 360 -0.158809 14 O s
194 0.130705 8 C s 359 -0.104262 14 O s
186 -0.098831 8 C s 367 -0.092409 14 O pz
252 0.081633 10 C s 193 0.077029 8 C pz
Vector 19 Occ=2.000000D+00 E=-8.652857D-01
MO Center= -8.8D-01, -6.5D-02, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.324256 5 C s 35 0.185951 2 N s
6 -0.172400 1 O s 248 0.168407 10 C s
132 0.155612 6 C s 10 -0.134395 1 O s
99 -0.117932 5 C s 38 0.114211 2 N pz
64 -0.112313 3 O s 219 0.107906 9 C s
Vector 20 Occ=2.000000D+00 E=-8.003761D-01
MO Center= 4.2D-02, -1.3D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.301077 9 C s 35 -0.184938 2 N s
248 0.184509 10 C s 285 -0.134483 11 N s
6 0.123305 1 O s 39 -0.115661 2 N s
223 0.113249 9 C s 364 -0.111680 14 O s
215 -0.109007 9 C s 161 0.102084 7 C s
Vector 21 Occ=2.000000D+00 E=-7.548884D-01
MO Center= -2.9D-01, 8.6D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.289448 7 C s 132 0.284775 6 C s
219 -0.162785 9 C s 285 0.130509 11 N s
165 0.112024 7 C s 157 -0.105625 7 C s
128 -0.104633 6 C s 35 -0.103941 2 N s
111 -0.099768 5 C s 248 -0.098723 10 C s
Vector 22 Occ=2.000000D+00 E=-6.933061D-01
MO Center= -4.9D-03, -2.7D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.292142 10 C s 111 -0.219848 5 C s
35 -0.165568 2 N s 277 -0.165563 11 N s
285 0.148743 11 N s 103 0.138001 5 C s
306 0.117782 12 O s 252 0.116784 10 C s
335 0.116122 13 O s 161 -0.103141 7 C s
Vector 23 Occ=2.000000D+00 E=-6.423636D-01
MO Center= -2.1D-01, 6.7D-01, 9.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.246292 8 C s 132 0.242670 6 C s
277 0.156030 11 N s 35 -0.148766 2 N s
364 0.133058 14 O s 161 -0.129803 7 C s
103 0.120947 5 C s 368 0.113413 14 O s
136 0.112571 6 C s 10 0.108202 1 O s
Vector 24 Occ=2.000000D+00 E=-6.039646D-01
MO Center= -1.1D+00, -3.1D-02, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.296262 5 C s 169 -0.192381 7 C s
38 -0.172304 2 N pz 67 0.165807 3 O pz
36 -0.153308 2 N px 65 0.140222 3 O px
34 -0.115046 2 N pz 248 0.113662 10 C s
63 0.112105 3 O pz 71 0.110337 3 O pz
Vector 25 Occ=2.000000D+00 E=-5.880788D-01
MO Center= 1.2D-02, 5.3D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.222426 7 C s 169 -0.199782 7 C s
248 0.171598 10 C s 111 0.168810 5 C s
190 -0.159996 8 C s 221 -0.138185 9 C py
103 -0.130822 5 C s 192 0.125332 8 C py
219 -0.111763 9 C s 134 0.097615 6 C py
Vector 26 Occ=2.000000D+00 E=-5.361726D-01
MO Center= 4.8D-01, -6.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.230984 5 C s 277 0.227724 11 N s
227 -0.222425 9 C s 306 -0.198543 12 O s
335 -0.198225 13 O s 310 -0.192626 12 O s
339 -0.191565 13 O s 285 0.143150 11 N s
219 -0.123741 9 C s 10 -0.119451 1 O s
Vector 27 Occ=2.000000D+00 E=-5.331163D-01
MO Center= -7.9D-01, -7.9D-01, -1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.303138 1 O s 6 0.268861 1 O s
8 -0.200394 1 O py 111 -0.187226 5 C s
35 -0.161658 2 N s 37 0.154696 2 N py
4 -0.141397 1 O py 227 0.138685 9 C s
12 -0.120790 1 O py 67 0.107829 3 O pz
Vector 28 Occ=2.000000D+00 E=-5.111985D-01
MO Center= -1.4D+00, -5.9D-01, -2.2D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.252582 2 N px 38 -0.189682 2 N pz
40 0.165581 2 N px 32 0.164243 2 N px
7 0.141062 1 O px 42 -0.124586 2 N pz
34 -0.123327 2 N pz 65 0.111147 3 O px
9 -0.106312 1 O pz 37 0.105128 2 N py
Vector 29 Occ=2.000000D+00 E=-5.041698D-01
MO Center= 7.1D-01, -4.8D-01, 6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.214627 11 N py 280 0.155157 11 N pz
275 0.140931 11 N py 283 0.127940 11 N py
308 0.108624 12 O py 276 0.101433 11 N pz
337 0.101455 13 O py 284 0.098436 11 N pz
251 -0.096714 10 C pz 200 -0.095014 8 C py
Vector 30 Occ=2.000000D+00 E=-4.949548D-01
MO Center= 2.4D-01, -8.5D-03, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.316244 7 C s 227 -0.240430 9 C s
285 0.205645 11 N s 230 -0.193222 9 C pz
200 -0.159606 8 C py 103 -0.147415 5 C s
111 -0.144793 5 C s 228 -0.143892 9 C px
278 0.127151 11 N px 336 0.113804 13 O px
Vector 31 Occ=2.000000D+00 E=-4.778542D-01
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.252697 12 O s 339 -0.251000 13 O s
307 0.225537 12 O px 306 0.218139 12 O s
335 -0.216752 13 O s 278 -0.193758 11 N px
338 -0.173884 13 O pz 303 0.157422 12 O px
311 0.143798 12 O px 280 0.142359 11 N pz
Vector 32 Occ=2.000000D+00 E=-4.564919D-01
MO Center= -1.6D-01, 2.1D-01, -9.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.200550 8 C s 368 -0.159393 14 O s
364 -0.156668 14 O s 250 -0.138620 10 C py
409 0.130422 17 H s 219 -0.120436 9 C s
251 -0.115643 10 C pz 246 -0.101032 10 C py
367 -0.100970 14 O pz 408 0.101069 17 H s
Vector 33 Occ=2.000000D+00 E=-4.518050D-01
MO Center= -2.5D-01, 3.5D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.207551 7 C s 68 0.133600 3 O s
135 0.133504 6 C pz 227 -0.133032 9 C s
164 -0.125271 7 C pz 64 0.118770 3 O s
66 0.111063 3 O py 111 -0.109844 5 C s
279 -0.110191 11 N py 280 -0.109402 11 N pz
Vector 34 Occ=2.000000D+00 E=-4.494495D-01
MO Center= -1.1D+00, -5.7D-02, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.230465 3 O py 68 0.225425 3 O s
111 -0.193030 5 C s 70 0.171524 3 O py
64 0.161637 3 O s 62 0.160739 3 O py
169 0.136771 7 C s 89 -0.128307 4 H s
37 -0.126983 2 N py 8 0.122228 1 O py
Vector 35 Occ=2.000000D+00 E=-4.283891D-01
MO Center= -3.3D-01, 9.0D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.194611 7 C py 250 0.153904 10 C py
399 0.152629 16 H s 159 0.136796 7 C py
409 -0.122783 17 H s 398 0.110298 16 H s
111 0.105507 5 C s 246 0.105510 10 C py
389 0.102122 15 H s 135 -0.100922 6 C pz
Vector 36 Occ=2.000000D+00 E=-4.009412D-01
MO Center= 2.4D-01, 8.8D-01, 8.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.169017 8 C px 365 0.141179 14 O px
193 -0.128780 8 C pz 369 0.114850 14 O px
220 0.111379 9 C px 187 0.108198 8 C px
367 -0.101989 14 O pz 162 0.096704 7 C px
361 0.095949 14 O px 195 0.094442 8 C px
Vector 37 Occ=2.000000D+00 E=-3.843903D-01
MO Center= 4.0D-01, 1.5D+00, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.233201 14 O pz 368 0.226926 14 O s
193 -0.185544 8 C pz 364 0.182228 14 O s
363 0.166258 14 O pz 371 0.155232 14 O pz
366 0.143259 14 O py 189 -0.125841 8 C pz
191 -0.114520 8 C px 365 0.111343 14 O px
Vector 38 Occ=2.000000D+00 E=-3.732653D-01
MO Center= -3.4D-01, 1.2D+00, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.249892 7 C s 227 -0.171637 9 C s
163 0.157474 7 C py 134 -0.154166 6 C py
399 0.149689 16 H s 105 0.146380 5 C py
192 -0.132844 8 C py 200 -0.132938 8 C py
398 0.121480 16 H s 250 -0.111770 10 C py
Vector 39 Occ=2.000000D+00 E=-3.470430D-01
MO Center= -1.4D+00, 2.5D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.266432 3 O px 69 0.238024 3 O px
67 -0.201704 3 O pz 61 0.182034 3 O px
71 -0.180146 3 O pz 63 -0.137814 3 O pz
66 0.112745 3 O py 365 0.103647 14 O px
70 0.100686 3 O py 104 -0.097953 5 C px
Vector 40 Occ=2.000000D+00 E=-3.393565D-01
MO Center= -6.5D-01, 7.0D-02, -8.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.180199 1 O px 11 0.155570 1 O px
365 0.139353 14 O px 9 -0.137182 1 O pz
65 -0.127291 3 O px 3 0.123334 1 O px
13 -0.118427 1 O pz 104 -0.117820 5 C px
369 0.115862 14 O px 69 -0.114953 3 O px
Vector 41 Occ=2.000000D+00 E=-3.113009D-01
MO Center= -1.4D+00, -1.2D+00, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.296349 1 O pz 13 0.265959 1 O pz
7 0.256801 1 O px 11 0.236783 1 O px
5 0.204471 1 O pz 3 0.178459 1 O px
66 -0.176444 3 O py 70 -0.156629 3 O py
43 -0.143133 2 N s 169 -0.140117 7 C s
Vector 42 Occ=2.000000D+00 E=-3.038550D-01
MO Center= 4.3D-01, 5.4D-02, 6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.168988 12 O pz 336 -0.160411 13 O px
220 -0.144384 9 C px 313 0.143885 12 O pz
133 0.137003 6 C px 340 -0.134114 13 O px
305 0.117452 12 O pz 162 0.115079 7 C px
332 -0.112360 13 O px 224 -0.111082 9 C px
Vector 43 Occ=2.000000D+00 E=-2.973516D-01
MO Center= 1.8D+00, -1.0D+00, 1.9D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.275744 12 O py 337 -0.245007 13 O py
312 0.237454 12 O py 341 -0.213605 13 O py
338 -0.193302 13 O pz 304 0.188718 12 O py
333 -0.166827 13 O py 342 -0.163995 13 O pz
309 0.151526 12 O pz 334 -0.132800 13 O pz
Vector 44 Occ=2.000000D+00 E=-2.778080D-01
MO Center= 1.8D+00, -9.8D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.209968 13 O px 340 0.198838 13 O px
111 -0.190770 5 C s 309 0.183265 12 O pz
227 0.179830 9 C s 313 0.171019 12 O pz
308 -0.157821 12 O py 307 0.155894 12 O px
312 -0.145314 12 O py 332 0.145206 13 O px
Vector 45 Occ=2.000000D+00 E=-2.622783D-01
MO Center= 8.0D-01, -2.1D-01, 9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.235679 13 O px 340 0.206686 13 O px
309 -0.191636 12 O pz 313 -0.169899 12 O pz
332 0.162533 13 O px 308 0.146468 12 O py
305 -0.132036 12 O pz 312 0.130529 12 O py
162 0.121765 7 C px 249 -0.105305 10 C px
Vector 46 Occ=2.000000D+00 E=-2.378256D-01
MO Center= 8.6D-03, -1.2D-01, -5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.153298 1 O px 11 0.148349 1 O px
336 -0.140531 13 O px 365 -0.130829 14 O px
340 -0.125275 13 O px 309 0.124136 12 O pz
104 -0.119886 5 C px 220 0.120320 9 C px
9 -0.115000 1 O pz 369 -0.114914 14 O px
Vector 47 Occ=2.000000D+00 E=-2.337853D-01
MO Center= 7.6D-01, 1.5D+00, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.333233 14 O py 169 0.322837 7 C s
370 -0.305558 14 O py 227 -0.286079 9 C s
362 -0.231507 14 O py 365 0.196523 14 O px
200 -0.192463 8 C py 369 0.182396 14 O px
285 0.178448 11 N s 196 0.149003 8 C py
Vector 48 Occ=0.000000D+00 E=-1.655190D-01
MO Center= -5.6D-01, 5.0D-02, -7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.222855 2 N px 36 0.215951 2 N px
11 -0.168179 1 O px 42 -0.168015 2 N pz
38 -0.163464 2 N pz 7 -0.158480 1 O px
32 0.142402 2 N px 365 -0.140620 14 O px
369 -0.133730 14 O px 13 0.127325 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.268562D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.305579 11 N py 279 0.284795 11 N py
227 0.239698 9 C s 284 0.240822 11 N pz
280 0.224099 11 N pz 312 -0.223892 12 O py
341 -0.222124 13 O py 308 -0.207760 12 O py
337 -0.208182 13 O py 275 0.188138 11 N py
Vector 50 Occ=0.000000D+00 E=-8.638017D-02
MO Center= -1.8D-01, 6.2D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.239306 9 C px 166 -0.232995 7 C px
137 0.221637 6 C px 253 -0.222208 10 C px
257 -0.208721 10 C px 170 -0.206644 7 C px
141 0.195885 6 C px 220 0.188594 9 C px
228 0.182375 9 C px 226 -0.178090 9 C pz
Vector 51 Occ=0.000000D+00 E=-5.595383D-02
MO Center= -2.2D+00, -6.8D-02, -3.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.251707 5 C s 227 -0.905270 9 C s
169 -0.800122 7 C s 391 -0.803216 15 H s
142 0.687285 6 C py 91 -0.640843 4 H s
411 -0.528151 17 H s 172 0.516352 7 C pz
140 0.455743 6 C s 258 -0.452606 10 C py
Vector 52 Occ=0.000000D+00 E=-5.071016D-02
MO Center= -2.5D-01, 6.0D-01, 6.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.438159 5 C px 114 -0.334798 5 C pz
108 0.308560 5 C px 257 -0.303778 10 C px
195 0.278537 8 C px 141 -0.240696 6 C px
110 -0.229056 5 C pz 197 -0.208167 8 C pz
104 0.204903 5 C px 191 0.203954 8 C px
Vector 53 Occ=0.000000D+00 E=-2.530968D-02
MO Center= -2.2D+00, -4.7D-01, -3.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.965766 5 C s 43 -1.627498 2 N s
227 -1.140399 9 C s 169 -1.048718 7 C s
91 0.944673 4 H s 142 0.909949 6 C py
391 -0.864457 15 H s 90 0.817874 4 H s
45 -0.656173 2 N py 140 0.617904 6 C s
Vector 54 Occ=0.000000D+00 E=-1.459400D-02
MO Center= -1.3D+00, 2.0D+00, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.243356 5 C s 401 -2.144551 16 H s
43 2.085972 2 N s 391 -1.851949 15 H s
171 1.790420 7 C py 285 1.745309 11 N s
114 1.617661 5 C pz 227 -1.550812 9 C s
113 1.509297 5 C py 229 1.403941 9 C py
Vector 55 Occ=0.000000D+00 E=-4.713208D-03
MO Center= -2.6D-01, -7.9D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.955440 7 C s 411 3.625245 17 H s
258 3.318958 10 C py 229 -2.289918 9 C py
391 -1.821823 15 H s 43 -1.789573 2 N s
227 -1.697822 9 C s 111 -1.295253 5 C s
114 -1.252126 5 C pz 257 -1.197875 10 C px
Vector 56 Occ=0.000000D+00 E= 9.382404D-03
MO Center= -2.1D-01, -2.5D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.148024 9 C s 285 -3.980134 11 N s
43 -3.279152 2 N s 111 -3.288604 5 C s
142 -2.133124 6 C py 114 -1.946917 5 C pz
256 1.879198 10 C s 411 -1.843040 17 H s
200 1.786865 8 C py 172 -1.646676 7 C pz
Vector 57 Occ=0.000000D+00 E= 2.242436D-02
MO Center= -9.2D-01, 2.6D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.528223 16 H s 391 -4.240094 15 H s
171 -4.037819 7 C py 169 2.648682 7 C s
229 -2.448898 9 C py 142 2.207500 6 C py
111 -2.012554 5 C s 141 -1.966282 6 C px
43 1.940417 2 N s 170 1.724477 7 C px
Vector 58 Occ=0.000000D+00 E= 3.037099D-02
MO Center= -8.2D-01, 4.7D-01, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.870831 9 C px 257 -0.772605 10 C px
141 -0.644001 6 C px 230 -0.586114 9 C pz
343 -0.568195 13 O s 314 0.564649 12 O s
199 -0.559090 8 C px 286 -0.525966 11 N px
259 0.505126 10 C pz 143 0.468712 6 C pz
Vector 59 Occ=0.000000D+00 E= 3.605237D-02
MO Center= -1.6D-01, -1.0D-01, -2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 5.444841 9 C s 111 -3.843782 5 C s
391 3.600658 15 H s 230 3.301377 9 C pz
228 2.755619 9 C px 285 -2.749911 11 N s
200 2.576425 8 C py 114 2.303035 5 C pz
142 -2.225823 6 C py 401 -2.177795 16 H s
Vector 60 Occ=0.000000D+00 E= 5.136366D-02
MO Center= -1.8D-01, 1.2D+00, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.943039 7 C px 172 -0.761078 7 C pz
257 -0.686404 10 C px 259 0.475741 10 C pz
141 -0.469340 6 C px 143 0.370836 6 C pz
171 0.371823 7 C py 112 0.354275 5 C px
228 0.348867 9 C px 195 -0.332201 8 C px
Vector 61 Occ=0.000000D+00 E= 5.759992D-02
MO Center= -5.7D-01, -2.9D-01, -9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.054509 5 C s 169 -8.972874 7 C s
227 -5.217021 9 C s 142 4.708036 6 C py
43 -4.134209 2 N s 411 -3.648850 17 H s
143 3.077194 6 C pz 258 -3.025161 10 C py
172 2.574513 7 C pz 257 2.412978 10 C px
Vector 62 Occ=0.000000D+00 E= 6.707182D-02
MO Center= -1.4D-01, 1.5D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.197585 13 O s 314 -1.018025 12 O s
141 -0.930434 6 C px 257 0.777279 10 C px
286 0.700642 11 N px 143 0.685912 6 C pz
259 -0.541629 10 C pz 288 -0.497051 11 N pz
199 0.486769 8 C px 201 -0.477239 8 C pz
Vector 63 Occ=0.000000D+00 E= 7.018240D-02
MO Center= 2.9D-01, 2.7D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -5.417207 7 C s 111 5.055795 5 C s
285 -4.193745 11 N s 142 3.417555 6 C py
14 2.152697 1 O s 45 2.058745 2 N py
201 -1.935796 8 C pz 401 1.867333 16 H s
227 -1.854685 9 C s 314 1.822485 12 O s
Vector 64 Occ=0.000000D+00 E= 7.487586D-02
MO Center= -1.7D+00, 1.1D+00, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.261839 5 C s 43 8.279293 2 N s
142 5.465790 6 C py 227 -5.305390 9 C s
169 -5.224601 7 C s 114 5.135442 5 C pz
172 4.629937 7 C pz 72 -3.859653 3 O s
391 -3.677616 15 H s 401 -3.392654 16 H s
Vector 65 Occ=0.000000D+00 E= 7.916273D-02
MO Center= -6.1D-01, 4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.273018 5 C px 114 -1.663766 5 C pz
141 -1.041670 6 C px 257 -0.985803 10 C px
113 0.902299 5 C py 143 0.846046 6 C pz
199 -0.809433 8 C px 142 -0.625542 6 C py
44 -0.620509 2 N px 201 0.614575 8 C pz
Vector 66 Occ=0.000000D+00 E= 8.095911D-02
MO Center= -6.2D-02, -4.1D-03, -9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.114380 5 C s 142 5.898844 6 C py
169 -5.625054 7 C s 227 -5.268789 9 C s
228 3.419255 9 C px 172 3.283005 7 C pz
230 3.130906 9 C pz 200 -2.692260 8 C py
43 -2.670871 2 N s 391 -2.613162 15 H s
Vector 67 Occ=0.000000D+00 E= 8.542162D-02
MO Center= -1.3D+00, 6.0D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.684022 5 C s 169 -6.846665 7 C s
171 4.660966 7 C py 401 -4.395764 16 H s
229 4.276450 9 C py 258 -4.023043 10 C py
72 3.965623 3 O s 113 3.848986 5 C py
411 -2.529151 17 H s 257 2.514283 10 C px
Vector 68 Occ=0.000000D+00 E= 8.733931D-02
MO Center= -6.3D-01, 9.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.377389 5 C s 169 -6.202313 7 C s
171 3.275777 7 C py 43 -3.177457 2 N s
113 2.916407 5 C py 257 2.807097 10 C px
172 2.750989 7 C pz 259 2.444337 10 C pz
258 -2.328291 10 C py 391 -2.311729 15 H s
Vector 69 Occ=0.000000D+00 E= 1.012977D-01
MO Center= 2.3D-02, -1.2D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.405228 5 C s 169 -17.702712 7 C s
258 -9.445902 10 C py 411 -9.328438 17 H s
143 5.503293 6 C pz 257 4.766896 10 C px
229 4.309388 9 C py 142 3.540665 6 C py
198 2.999648 8 C s 141 2.771955 6 C px
Vector 70 Occ=0.000000D+00 E= 1.019364D-01
MO Center= -1.7D-01, 3.5D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.548213 5 C s 227 -21.050585 9 C s
285 11.116434 11 N s 230 -9.346956 9 C pz
200 -8.037173 8 C py 228 -8.032727 9 C px
142 7.414005 6 C py 259 7.027396 10 C pz
199 6.063898 8 C px 257 6.073927 10 C px
Vector 71 Occ=0.000000D+00 E= 1.079122D-01
MO Center= 5.8D-02, 2.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.082466 5 C px 257 -2.354178 10 C px
114 -2.179300 5 C pz 259 2.141531 10 C pz
343 -1.975091 13 O s 314 1.867615 12 O s
286 -1.825137 11 N px 111 1.804884 5 C s
258 -1.605779 10 C py 143 1.493937 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.119122D-01
MO Center= -4.0D-01, 3.2D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.841958 2 N s 169 -5.464450 7 C s
227 5.194223 9 C s 258 -4.996569 10 C py
411 -4.574180 17 H s 14 -4.200636 1 O s
401 3.601608 16 H s 230 3.187406 9 C pz
142 -3.139121 6 C py 199 -2.988572 8 C px
Vector 73 Occ=0.000000D+00 E= 1.140252D-01
MO Center= 5.0D-01, 6.4D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.795999 12 O s 343 -3.745047 13 O s
286 -2.609076 11 N px 288 1.905297 11 N pz
141 -1.808079 6 C px 170 1.733638 7 C px
143 1.287195 6 C pz 287 -1.267220 11 N py
172 -1.214023 7 C pz 315 -1.147828 12 O px
Vector 74 Occ=0.000000D+00 E= 1.221738D-01
MO Center= -2.9D-01, 1.4D+00, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.896410 5 C s 169 -9.732544 7 C s
171 -9.733573 7 C py 142 8.679142 6 C py
401 7.866908 16 H s 285 -6.551536 11 N s
43 -5.519690 2 N s 229 -5.439416 9 C py
228 4.574242 9 C px 258 4.522312 10 C py
Vector 75 Occ=0.000000D+00 E= 1.235373D-01
MO Center= 2.6D-02, 4.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 4.834221 9 C px 343 -4.813476 13 O s
314 4.699133 12 O s 286 -4.542476 11 N px
230 -3.723832 9 C pz 288 3.330065 11 N pz
199 -2.465951 8 C px 229 2.222315 9 C py
287 -2.165777 11 N py 201 2.031497 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.305213D-01
MO Center= -9.0D-01, 1.5D+00, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.469884 7 C s 111 -16.677746 5 C s
391 -9.743166 15 H s 171 -8.459287 7 C py
227 -8.143108 9 C s 200 -8.081485 8 C py
143 -7.729074 6 C pz 401 7.675745 16 H s
141 -6.822329 6 C px 229 -6.760100 9 C py
Vector 77 Occ=0.000000D+00 E= 1.439317D-01
MO Center= -1.5D-01, 7.4D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.952819 7 C s 227 -19.880001 9 C s
200 -15.283836 8 C py 43 -12.915321 2 N s
114 -9.266065 5 C pz 199 7.939072 8 C px
229 -7.728132 9 C py 170 6.571649 7 C px
230 -5.991935 9 C pz 172 5.519680 7 C pz
Vector 78 Occ=0.000000D+00 E= 1.480004D-01
MO Center= 8.6D-02, 3.0D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.395214 7 C s 227 -18.470593 9 C s
111 -15.157855 5 C s 200 -10.965035 8 C py
199 10.092741 8 C px 229 -9.841640 9 C py
230 -9.662283 9 C pz 201 7.480703 8 C pz
171 -5.164320 7 C py 258 5.094291 10 C py
Vector 79 Occ=0.000000D+00 E= 1.511644D-01
MO Center= 1.4D-01, 7.5D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.573624 8 C px 228 -5.177330 9 C px
170 -4.588957 7 C px 112 -4.523698 5 C px
257 4.526852 10 C px 141 4.474862 6 C px
172 3.716661 7 C pz 201 -3.543936 8 C pz
143 -3.455130 6 C pz 259 -3.451385 10 C pz
Vector 80 Occ=0.000000D+00 E= 1.514813D-01
MO Center= -1.7D-01, -3.0D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.492814 5 C s 43 -16.805416 2 N s
169 -16.419910 7 C s 143 8.156661 6 C pz
142 5.953381 6 C py 285 -5.330971 11 N s
14 5.192364 1 O s 114 -5.141587 5 C pz
259 4.758438 10 C pz 227 -3.956042 9 C s
Vector 81 Occ=0.000000D+00 E= 1.608858D-01
MO Center= -2.6D-01, 2.5D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 39.474511 9 C s 111 -27.277988 5 C s
200 21.228421 8 C py 172 -15.010477 7 C pz
199 -11.649599 8 C px 230 10.655028 9 C pz
170 -10.078769 7 C px 169 -9.942198 7 C s
285 -8.109571 11 N s 142 -7.466791 6 C py
Vector 82 Occ=0.000000D+00 E= 1.660254D-01
MO Center= 6.8D-02, 3.9D-02, 9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.252319 7 C s 111 17.090590 5 C s
285 -11.973060 11 N s 230 8.900611 9 C pz
227 8.008068 9 C s 113 6.246385 5 C py
200 6.147089 8 C py 171 5.779976 7 C py
228 5.801563 9 C px 45 -5.113862 2 N py
Vector 83 Occ=0.000000D+00 E= 1.728258D-01
MO Center= -4.4D-01, -1.6D-01, -9.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.884475 5 C s 314 -4.479949 12 O s
343 3.995327 13 O s 286 3.877512 11 N px
227 -3.764749 9 C s 228 -3.294556 9 C px
288 -3.048817 11 N pz 112 2.920935 5 C px
230 2.819062 9 C pz 172 2.306819 7 C pz
Vector 84 Occ=0.000000D+00 E= 1.762558D-01
MO Center= 2.6D-01, 5.6D-01, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 32.914972 9 C s 169 -23.425068 7 C s
200 16.532542 8 C py 229 15.136052 9 C py
172 -13.731004 7 C pz 170 -13.149391 7 C px
111 -12.557867 5 C s 142 -10.412066 6 C py
140 -7.540651 6 C s 43 7.225435 2 N s
Vector 85 Occ=0.000000D+00 E= 1.771257D-01
MO Center= -6.3D-01, -1.2D-01, -8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 62.182779 5 C s 169 -40.984436 7 C s
227 -23.399032 9 C s 142 19.980582 6 C py
172 12.430411 7 C pz 114 12.192318 5 C pz
143 10.180091 6 C pz 230 8.353810 9 C pz
170 8.233882 7 C px 113 8.144888 5 C py
Vector 86 Occ=0.000000D+00 E= 1.863581D-01
MO Center= -2.5D-01, 1.7D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.929852 7 C s 227 -19.731217 9 C s
200 -11.331877 8 C py 230 -10.743032 9 C pz
199 8.382669 8 C px 142 6.601234 6 C py
229 -6.514431 9 C py 170 6.149632 7 C px
228 -5.425999 9 C px 172 5.368578 7 C pz
Vector 87 Occ=0.000000D+00 E= 1.981956D-01
MO Center= -5.3D-01, -6.0D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.720068 11 N s 227 6.279996 9 C s
229 6.047466 9 C py 230 -5.120229 9 C pz
112 -4.632206 5 C px 111 -3.894769 5 C s
170 -3.841663 7 C px 343 -3.758057 13 O s
43 -3.271357 2 N s 172 -3.176448 7 C pz
Vector 88 Occ=0.000000D+00 E= 1.984994D-01
MO Center= 2.7D-01, 4.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 19.566248 9 C s 285 16.310123 11 N s
229 12.345701 9 C py 169 -11.977146 7 C s
200 10.839667 8 C py 228 -10.314058 9 C px
172 -9.976435 7 C pz 111 -8.806261 5 C s
170 -8.806373 7 C px 43 -7.389518 2 N s
Vector 89 Occ=0.000000D+00 E= 2.056833D-01
MO Center= -3.6D-01, 5.9D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 25.208783 9 C s 169 -18.488218 7 C s
200 14.162731 8 C py 172 -13.602215 7 C pz
229 11.573561 9 C py 170 -10.315900 7 C px
43 -10.007764 2 N s 111 -8.034551 5 C s
142 -7.824468 6 C py 140 -7.691154 6 C s
Vector 90 Occ=0.000000D+00 E= 2.204691D-01
MO Center= -3.3D-01, 2.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.325296 5 C s 169 -23.480228 7 C s
43 -13.619863 2 N s 142 10.635802 6 C py
258 -6.852711 10 C py 285 -6.757425 11 N s
391 -5.966802 15 H s 201 -5.244180 8 C pz
230 5.270248 9 C pz 411 -5.076511 17 H s
Vector 91 Occ=0.000000D+00 E= 2.283554D-01
MO Center= 2.7D-02, -3.2D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.225832 5 C s 227 -14.359005 9 C s
43 -11.583518 2 N s 200 -7.638147 8 C py
285 -7.494070 11 N s 172 7.227481 7 C pz
140 6.463635 6 C s 142 6.395586 6 C py
170 6.221744 7 C px 229 -6.201351 9 C py
Vector 92 Occ=0.000000D+00 E= 2.356263D-01
MO Center= 6.5D-02, -2.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.049056 9 C s 111 -17.387423 5 C s
285 -9.545165 11 N s 43 8.833389 2 N s
230 8.555702 9 C pz 259 -7.216893 10 C pz
228 6.161175 9 C px 200 5.910021 8 C py
142 -5.794480 6 C py 170 -5.233548 7 C px
Vector 93 Occ=0.000000D+00 E= 2.394488D-01
MO Center= 1.8D-01, -3.2D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.442348 5 C s 169 -5.177799 7 C s
44 -3.202962 2 N px 200 2.655160 8 C py
201 -2.248887 8 C pz 230 2.245796 9 C pz
142 2.083397 6 C py 286 -1.743635 11 N px
172 1.451872 7 C pz 15 1.426727 1 O px
Vector 94 Occ=0.000000D+00 E= 2.481156D-01
MO Center= -7.9D-01, 5.6D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 67.838396 5 C s 169 -46.939747 7 C s
142 22.699845 6 C py 227 -15.101295 9 C s
230 14.068506 9 C pz 143 12.782159 6 C pz
228 11.644027 9 C px 172 9.781806 7 C pz
114 8.766556 5 C pz 170 7.850641 7 C px
Vector 95 Occ=0.000000D+00 E= 2.516756D-01
MO Center= 4.7D-01, -5.0D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.834055 5 C s 169 -16.586816 7 C s
227 -12.476149 9 C s 142 8.993723 6 C py
143 6.882565 6 C pz 170 5.864194 7 C px
172 4.721821 7 C pz 257 4.149073 10 C px
44 -4.117325 2 N px 230 3.318785 9 C pz
Vector 96 Occ=0.000000D+00 E= 2.591348D-01
MO Center= -8.4D-01, 2.6D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.146571 7 C s 43 -9.847382 2 N s
111 -8.501802 5 C s 258 7.675600 10 C py
114 -7.155850 5 C pz 285 -6.391244 11 N s
14 6.196657 1 O s 401 -5.858390 16 H s
229 -5.291997 9 C py 171 4.987013 7 C py
Vector 97 Occ=0.000000D+00 E= 2.611377D-01
MO Center= 2.7D-01, 6.2D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 69.106899 5 C s 227 -43.847943 9 C s
169 -19.254154 7 C s 200 -19.167659 8 C py
172 17.953349 7 C pz 142 17.000262 6 C py
143 13.354008 6 C pz 259 11.411749 10 C pz
257 10.803804 10 C px 170 9.950718 7 C px
Vector 98 Occ=0.000000D+00 E= 2.656581D-01
MO Center= 9.6D-01, -1.0D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 6.289306 11 N px 343 5.756886 13 O s
314 -5.690772 12 O s 112 5.321997 5 C px
288 -5.306770 11 N pz 257 -3.700641 10 C px
287 3.493800 11 N py 44 -3.163970 2 N px
170 2.733565 7 C px 114 -2.528693 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.698366D-01
MO Center= -3.4D-01, -1.9D-01, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -22.413902 9 C s 111 21.182554 5 C s
171 -9.063143 7 C py 142 8.082467 6 C py
170 8.014546 7 C px 143 7.373505 6 C pz
257 6.756367 10 C px 200 -6.685611 8 C py
229 -6.591644 9 C py 401 6.196887 16 H s
Vector 100 Occ=0.000000D+00 E= 2.764509D-01
MO Center= -4.2D-01, 1.9D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 49.863967 7 C s 227 -33.596297 9 C s
111 -22.485033 5 C s 200 -20.500251 8 C py
229 -18.544824 9 C py 171 -16.412588 7 C py
170 14.654742 7 C px 258 13.728406 10 C py
199 13.494798 8 C px 142 12.716946 6 C py
Vector 101 Occ=0.000000D+00 E= 2.805546D-01
MO Center= 5.7D-01, 1.6D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 35.898521 9 C s 111 -25.256935 5 C s
200 17.769334 8 C py 285 -15.735228 11 N s
230 15.434585 9 C pz 199 -12.763490 8 C px
172 -12.129870 7 C pz 228 12.100116 9 C px
169 -11.468713 7 C s 170 -8.244787 7 C px
Vector 102 Occ=0.000000D+00 E= 2.863396D-01
MO Center= 5.4D-01, -7.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 15.068063 11 N s 114 -10.575723 5 C pz
43 -8.011592 2 N s 46 6.516871 2 N pz
112 -6.225116 5 C px 259 5.154760 10 C pz
44 4.998903 2 N px 140 -4.988927 6 C s
172 -4.732454 7 C pz 230 -4.746116 9 C pz
Vector 103 Occ=0.000000D+00 E= 2.926812D-01
MO Center= 3.4D-01, -8.9D-02, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.177859 5 C s 114 8.991447 5 C pz
285 8.113326 11 N s 230 8.049540 9 C pz
172 7.269671 7 C pz 171 6.829331 7 C py
113 6.246379 5 C py 227 -6.085520 9 C s
223 -6.006948 9 C s 259 -5.956780 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.003569D-01
MO Center= 7.5D-01, -3.7D-01, 8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -5.109257 5 C pz 112 5.059182 5 C px
44 -3.453567 2 N px 46 3.130082 2 N pz
141 -2.453758 6 C px 259 2.261040 10 C pz
143 2.008539 6 C pz 113 1.959684 5 C py
201 1.889833 8 C pz 169 1.865265 7 C s
Vector 105 Occ=0.000000D+00 E= 3.087793D-01
MO Center= -3.5D-01, 7.0D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 44.454379 5 C s 227 -27.448958 9 C s
142 17.750011 6 C py 172 15.230754 7 C pz
169 -13.941859 7 C s 170 11.868280 7 C px
200 -7.569468 8 C py 259 6.080710 10 C pz
140 5.649635 6 C s 194 5.613294 8 C s
Vector 106 Occ=0.000000D+00 E= 3.098160D-01
MO Center= -3.5D-01, 5.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 36.250531 7 C s 227 -22.358987 9 C s
230 -18.510608 9 C pz 200 -17.917017 8 C py
111 -15.548393 5 C s 199 12.838746 8 C px
228 -11.009652 9 C px 259 8.677049 10 C pz
114 -8.308892 5 C pz 45 -8.040265 2 N py
Vector 107 Occ=0.000000D+00 E= 3.117674D-01
MO Center= 1.0D+00, -1.5D-01, 1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.121075 7 C s 111 -7.018063 5 C s
199 6.034398 8 C px 227 -5.901275 9 C s
228 -5.050303 9 C px 114 -4.418472 5 C pz
230 -4.403280 9 C pz 200 -4.145146 8 C py
229 -3.043259 9 C py 259 3.020796 10 C pz
Vector 108 Occ=0.000000D+00 E= 3.235914D-01
MO Center= 1.2D+00, 5.4D-01, 1.9D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
230 6.938012 9 C pz 314 -6.393472 12 O s
228 -6.149671 9 C px 343 6.179137 13 O s
286 5.756831 11 N px 201 -4.367466 8 C pz
288 -4.271626 11 N pz 199 3.624765 8 C px
200 3.580517 8 C py 227 3.048346 9 C s
Vector 109 Occ=0.000000D+00 E= 3.349327D-01
MO Center= 7.8D-01, 2.9D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -18.327716 7 C s 111 17.235402 5 C s
114 8.216837 5 C pz 200 6.757036 8 C py
46 -5.808870 2 N pz 72 -4.977432 3 O s
44 -4.704588 2 N px 112 4.348667 5 C px
113 4.154387 5 C py 285 -4.124619 11 N s
Vector 110 Occ=0.000000D+00 E= 3.413169D-01
MO Center= -8.0D-02, 6.2D-02, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.585775 5 C s 169 -24.807396 7 C s
229 13.061805 9 C py 258 -11.555018 10 C py
171 10.482613 7 C py 72 -9.533214 3 O s
43 8.126606 2 N s 114 5.672741 5 C pz
401 -5.645667 16 H s 411 -5.458593 17 H s
Vector 111 Occ=0.000000D+00 E= 3.468149D-01
MO Center= 1.7D-02, 9.6D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.108646 5 C s 142 8.983354 6 C py
114 -7.969350 5 C pz 169 -7.613645 7 C s
257 6.884409 10 C px 198 6.328126 8 C s
391 -6.346111 15 H s 259 6.160840 10 C pz
229 6.094333 9 C py 201 -5.838084 8 C pz
Vector 112 Occ=0.000000D+00 E= 3.618677D-01
MO Center= 1.1D-01, 8.8D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.592882 10 C pz 228 -10.252475 9 C px
169 -10.055383 7 C s 43 9.605495 2 N s
230 -9.429622 9 C pz 111 9.175130 5 C s
257 7.697031 10 C px 229 7.151364 9 C py
171 5.910094 7 C py 285 5.875505 11 N s
Vector 113 Occ=0.000000D+00 E= 3.676309D-01
MO Center= -5.5D-01, 3.4D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.124799 5 C s 227 -16.857804 9 C s
43 8.419189 2 N s 285 7.569750 11 N s
14 -6.776427 1 O s 45 -6.103854 2 N py
72 -6.090616 3 O s 169 -5.875888 7 C s
142 5.779734 6 C py 143 5.582637 6 C pz
Vector 114 Occ=0.000000D+00 E= 3.780838D-01
MO Center= -4.1D-01, 1.0D+00, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 22.070175 9 C s 111 -14.589880 5 C s
200 11.705802 8 C py 172 -9.423754 7 C pz
169 -9.107138 7 C s 285 8.252958 11 N s
140 -7.761351 6 C s 229 7.422092 9 C py
170 -7.295081 7 C px 142 -6.894566 6 C py
Vector 115 Occ=0.000000D+00 E= 3.851558D-01
MO Center= -1.2D+00, 3.9D-03, -1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.716859 5 C s 169 -44.116728 7 C s
43 -26.717033 2 N s 72 18.854492 3 O s
285 15.464159 11 N s 142 14.467391 6 C py
229 10.930858 9 C py 227 -10.075856 9 C s
257 8.948267 10 C px 259 8.557803 10 C pz
Vector 116 Occ=0.000000D+00 E= 3.902154D-01
MO Center= 4.8D-01, -2.8D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 54.354001 9 C s 111 -37.737611 5 C s
200 26.515198 8 C py 43 19.619405 2 N s
142 -18.303692 6 C py 172 -17.673539 7 C pz
170 -16.320047 7 C px 199 -14.726991 8 C px
169 -13.497097 7 C s 14 -12.693929 1 O s
Vector 117 Occ=0.000000D+00 E= 3.997125D-01
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 19.721125 7 C s 230 -19.248643 9 C pz
227 -15.488821 9 C s 228 -13.134960 9 C px
111 -11.673527 5 C s 287 -9.591985 11 N py
372 9.556849 14 O s 199 8.031592 8 C px
200 -7.057628 8 C py 201 6.905331 8 C pz
Vector 118 Occ=0.000000D+00 E= 4.123003D-01
MO Center= 1.1D+00, -9.5D-01, 9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 40.315920 11 N s 111 -34.561039 5 C s
169 14.673736 7 C s 343 -12.678925 13 O s
314 -12.557285 12 O s 227 12.300480 9 C s
228 -11.611351 9 C px 229 11.138869 9 C py
172 -9.911139 7 C pz 140 -9.461412 6 C s
Vector 119 Occ=0.000000D+00 E= 4.253757D-01
MO Center= -4.1D-01, -1.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 31.534000 5 C s 285 -20.046987 11 N s
169 -17.065905 7 C s 252 11.232904 10 C s
72 9.788712 3 O s 227 -9.544040 9 C s
136 9.343542 6 C s 143 8.562588 6 C pz
230 8.230725 9 C pz 43 -7.980400 2 N s
Vector 120 Occ=0.000000D+00 E= 4.315859D-01
MO Center= 3.4D-01, 3.1D-01, 4.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.542987 13 O s 314 9.600034 12 O s
111 -7.110850 5 C s 286 -6.770494 11 N px
288 5.300868 11 N pz 230 -4.331668 9 C pz
169 4.296575 7 C s 287 -3.812181 11 N py
43 3.174902 2 N s 142 -2.281002 6 C py
Vector 121 Occ=0.000000D+00 E= 4.376151D-01
MO Center= -9.6D-01, -8.7D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.657504 1 O s 111 24.443862 5 C s
43 -20.589742 2 N s 45 19.395321 2 N py
72 -16.071593 3 O s 142 13.463658 6 C py
227 -11.173474 9 C s 285 -11.157053 11 N s
44 -9.126942 2 N px 143 8.159364 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.417335D-01
MO Center= -2.5D-01, 7.0D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 41.129479 5 C s 169 -30.747134 7 C s
285 -15.893921 11 N s 230 14.173012 9 C pz
72 10.647483 3 O s 228 10.687077 9 C px
142 10.466060 6 C py 43 -8.610292 2 N s
223 7.541236 9 C s 194 7.187465 8 C s
Vector 123 Occ=0.000000D+00 E= 4.516245D-01
MO Center= 6.4D-01, -1.0D-02, 8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -16.783820 13 O s 314 15.696839 12 O s
286 -10.475014 11 N px 288 7.802067 11 N pz
287 -4.913623 11 N py 112 -3.354269 5 C px
111 -3.187955 5 C s 169 2.793907 7 C s
315 -2.707459 12 O px 346 2.319874 13 O pz
Vector 124 Occ=0.000000D+00 E= 4.635602D-01
MO Center= -8.7D-01, 7.1D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.834453 7 C s 111 -8.815177 5 C s
227 -6.969259 9 C s 200 -6.370744 8 C py
230 -5.698241 9 C pz 90 -5.636748 4 H s
199 4.533634 8 C px 223 4.438297 9 C s
286 4.022067 11 N px 143 -3.798344 6 C pz
Vector 125 Occ=0.000000D+00 E= 4.641301D-01
MO Center= -2.0D-01, 6.5D-01, 1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 8.822229 12 O s 343 -8.763626 13 O s
286 -5.200949 11 N px 288 4.101318 11 N pz
287 -2.801814 11 N py 169 2.503233 7 C s
111 -1.792909 5 C s 199 1.699418 8 C px
228 -1.524476 9 C px 315 -1.486968 12 O px
Vector 126 Occ=0.000000D+00 E= 4.886251D-01
MO Center= -1.9D-01, 4.7D-01, 2.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -25.408492 7 C s 111 23.678988 5 C s
285 -9.232786 11 N s 165 8.739099 7 C s
230 7.535687 9 C pz 43 -7.110689 2 N s
252 5.810736 10 C s 229 5.460165 9 C py
72 5.299778 3 O s 142 5.105762 6 C py
Vector 127 Occ=0.000000D+00 E= 4.946094D-01
MO Center= 8.3D-02, -7.5D-01, -3.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.627752 13 O s 111 3.410737 5 C s
286 3.318708 11 N px 314 -3.303101 12 O s
169 -3.188545 7 C s 230 2.538789 9 C pz
288 -2.165300 11 N pz 257 1.824289 10 C px
114 1.623919 5 C pz 287 1.598443 11 N py
Vector 128 Occ=0.000000D+00 E= 5.063239D-01
MO Center= -3.3D-01, 6.7D-02, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.336580 7 C s 285 19.201524 11 N s
43 -14.834474 2 N s 111 -14.788024 5 C s
227 -10.262792 9 C s 230 -10.244551 9 C pz
200 -9.617358 8 C py 223 -9.001568 9 C s
114 -8.136410 5 C pz 107 7.478940 5 C s
Vector 129 Occ=0.000000D+00 E= 5.079272D-01
MO Center= -3.6D-01, 8.1D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 40.111976 9 C s 169 -28.027285 7 C s
200 22.243788 8 C py 199 -13.610572 8 C px
172 -13.426268 7 C pz 230 13.360751 9 C pz
170 -10.492014 7 C px 111 -9.335414 5 C s
229 9.021716 9 C py 107 6.928811 5 C s
Vector 130 Occ=0.000000D+00 E= 5.160880D-01
MO Center= -6.6D-01, 6.8D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 6.766740 11 N s 169 6.490816 7 C s
43 -5.570750 2 N s 111 -5.216761 5 C s
107 3.311133 5 C s 228 -3.140525 9 C px
343 -3.041335 13 O s 199 2.688306 8 C px
223 -2.413877 9 C s 114 -2.368303 5 C pz
Vector 131 Occ=0.000000D+00 E= 5.297265D-01
MO Center= -2.5D-01, 6.8D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.496421 5 C s 227 -11.122174 9 C s
285 8.991790 11 N s 223 8.129661 9 C s
72 7.850891 3 O s 136 7.487584 6 C s
43 -6.818595 2 N s 169 -6.751033 7 C s
228 -6.328320 9 C px 230 -6.038307 9 C pz
Vector 132 Occ=0.000000D+00 E= 5.315010D-01
MO Center= -3.6D-01, 7.8D-01, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.863524 5 C s 169 -8.845231 7 C s
107 -7.391126 5 C s 136 5.546522 6 C s
223 5.287374 9 C s 229 5.250615 9 C py
72 5.074979 3 O s 257 4.636600 10 C px
194 -4.324927 8 C s 228 -4.310419 9 C px
Vector 133 Occ=0.000000D+00 E= 5.390739D-01
MO Center= -4.3D-01, 1.7D-01, -4.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.049528 9 C s 169 -14.053342 7 C s
229 10.048709 9 C py 223 -9.713578 9 C s
200 9.358376 8 C py 171 8.838199 7 C py
107 -8.254768 5 C s 170 -8.276867 7 C px
142 -7.513405 6 C py 44 6.555772 2 N px
Vector 134 Occ=0.000000D+00 E= 5.491271D-01
MO Center= -4.5D-02, 8.5D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.070660 2 N s 111 5.932000 5 C s
72 -4.111742 3 O s 227 -3.538817 9 C s
114 3.517367 5 C pz 142 3.079986 6 C py
169 -2.967927 7 C s 172 2.415189 7 C pz
46 -2.246415 2 N pz 112 2.168251 5 C px
Vector 135 Occ=0.000000D+00 E= 5.507765D-01
MO Center= -2.2D-01, 5.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.676062 2 N s 72 -12.270286 3 O s
111 11.955343 5 C s 114 9.667777 5 C pz
227 -8.844749 9 C s 44 -6.789859 2 N px
142 6.753419 6 C py 285 6.323323 11 N s
46 -6.180365 2 N pz 112 5.833003 5 C px
Vector 136 Occ=0.000000D+00 E= 5.750460D-01
MO Center= -8.3D-02, 3.6D-01, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.264050 2 N s 107 -8.659890 5 C s
285 6.686963 11 N s 72 -6.417382 3 O s
194 -5.715891 8 C s 165 5.215278 7 C s
45 4.004208 2 N py 227 -3.694806 9 C s
136 3.656446 6 C s 343 -3.477358 13 O s
Vector 137 Occ=0.000000D+00 E= 5.768089D-01
MO Center= -4.6D-01, 2.9D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.799555 2 N s 107 -12.977334 5 C s
72 -10.545391 3 O s 285 10.445820 11 N s
165 7.230177 7 C s 194 -7.046296 8 C s
227 -6.295640 9 C s 45 5.924505 2 N py
142 5.805074 6 C py 136 5.630109 6 C s
Vector 138 Occ=0.000000D+00 E= 5.809205D-01
MO Center= -7.0D-01, 7.3D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.732764 2 N s 107 -3.696081 5 C s
72 -2.887337 3 O s 285 2.780168 11 N s
142 2.175247 6 C py 44 -1.927765 2 N px
165 1.879820 7 C s 314 -1.874722 12 O s
114 1.833293 5 C pz 172 1.816912 7 C pz
Vector 139 Occ=0.000000D+00 E= 6.013907D-01
MO Center= -8.3D-01, 5.3D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 29.009985 9 C s 200 15.173499 8 C py
169 -15.078925 7 C s 111 -14.708545 5 C s
172 -12.666609 7 C pz 252 11.012033 10 C s
230 10.528193 9 C pz 142 -10.473825 6 C py
258 -10.159113 10 C py 199 -9.307417 8 C px
Vector 140 Occ=0.000000D+00 E= 6.123273D-01
MO Center= -5.8D-02, 9.8D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 19.406673 8 C s 43 11.918045 2 N s
111 11.959243 5 C s 227 -11.734107 9 C s
142 10.156332 6 C py 165 -9.356236 7 C s
285 -8.149226 11 N s 170 7.538831 7 C px
72 -7.049010 3 O s 172 6.630150 7 C pz
Vector 141 Occ=0.000000D+00 E= 6.322358D-01
MO Center= -1.5D+00, 2.6D-02, -2.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.651357 12 O s 343 -3.391150 13 O s
228 2.651811 9 C px 286 -2.651698 11 N px
288 1.792059 11 N pz 230 -1.344761 9 C pz
257 -1.195102 10 C px 287 -1.181723 11 N py
199 -1.115850 8 C px 194 0.879404 8 C s
Vector 142 Occ=0.000000D+00 E= 6.338953D-01
MO Center= -6.8D-01, 1.6D+00, -1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.608696 7 C s 171 -16.688373 7 C py
227 -11.665755 9 C s 229 -11.484389 9 C py
142 10.385378 6 C py 111 -10.253178 5 C s
165 -9.016993 7 C s 170 8.696017 7 C px
401 8.093600 16 H s 113 -7.832711 5 C py
Vector 143 Occ=0.000000D+00 E= 6.371099D-01
MO Center= 1.8D-01, 5.8D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.241226 7 C s 111 -7.776096 5 C s
227 -7.522996 9 C s 171 -6.219403 7 C py
229 -4.781747 9 C py 230 -4.751355 9 C pz
194 -4.559963 8 C s 200 -4.523906 8 C py
199 4.136587 8 C px 113 -3.877893 5 C py
Vector 144 Occ=0.000000D+00 E= 6.383843D-01
MO Center= -2.3D-02, 6.9D-01, 6.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.440445 7 C s 111 -15.002123 5 C s
227 -13.632087 9 C s 230 -11.658738 9 C pz
200 -10.868159 8 C py 194 -10.302528 8 C s
199 8.248283 8 C px 285 -6.469063 11 N s
252 -6.276292 10 C s 229 -6.244247 9 C py
Vector 145 Occ=0.000000D+00 E= 6.539200D-01
MO Center= -4.0D-01, -4.8D-01, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.850226 11 N s 252 -8.680460 10 C s
136 8.151136 6 C s 281 -7.471310 11 N s
200 4.013638 8 C py 227 3.880222 9 C s
39 3.609660 2 N s 109 -3.617741 5 C py
14 -3.569120 1 O s 194 -3.463167 8 C s
Vector 146 Occ=0.000000D+00 E= 6.739150D-01
MO Center= -3.1D-01, 1.3D-01, 2.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.472878 5 C s 169 -17.861828 7 C s
227 -14.846546 9 C s 107 13.028131 5 C s
142 10.893280 6 C py 43 -9.506792 2 N s
172 7.973121 7 C pz 165 7.131543 7 C s
258 -6.131175 10 C py 170 5.158176 7 C px
Vector 147 Occ=0.000000D+00 E= 6.762480D-01
MO Center= -4.9D-03, 3.3D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 35.996262 5 C s 169 -16.358515 7 C s
227 -15.246693 9 C s 107 12.538750 5 C s
142 10.951207 6 C py 43 -8.973121 2 N s
165 7.981823 7 C s 172 7.988247 7 C pz
170 5.697671 7 C px 258 -5.569409 10 C py
Vector 148 Occ=0.000000D+00 E= 6.851955D-01
MO Center= -9.3D-01, 1.0D+00, -6.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.033091 7 C s 165 12.564353 7 C s
227 -10.976254 9 C s 223 -10.404493 9 C s
136 -10.261724 6 C s 252 6.875975 10 C s
200 -6.826639 8 C py 107 -6.671411 5 C s
229 -6.357372 9 C py 168 -5.824534 7 C pz
Vector 149 Occ=0.000000D+00 E= 6.932653D-01
MO Center= -7.7D-01, 3.1D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.482482 5 C s 227 -13.022009 9 C s
14 -10.462414 1 O s 169 -10.067137 7 C s
257 8.985834 10 C px 45 -8.626997 2 N py
259 8.528954 10 C pz 107 8.323761 5 C s
172 7.826211 7 C pz 223 7.137818 9 C s
Vector 150 Occ=0.000000D+00 E= 7.120412D-01
MO Center= -3.6D-01, 1.8D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.629653 9 C s 252 -12.183142 10 C s
136 -10.829194 6 C s 194 -9.312138 8 C s
165 8.997454 7 C s 39 5.928257 2 N s
111 -5.547385 5 C s 43 4.450585 2 N s
226 -4.293281 9 C pz 255 -4.179494 10 C pz
Vector 151 Occ=0.000000D+00 E= 7.190317D-01
MO Center= -5.2D-01, 1.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.454084 5 C s 46 -1.310511 2 N pz
112 -1.229436 5 C px 228 1.155330 9 C px
282 1.083055 11 N px 114 1.068102 5 C pz
39 1.020436 2 N s 224 -0.986970 9 C px
44 0.927937 2 N px 284 -0.911995 11 N pz
Vector 152 Occ=0.000000D+00 E= 7.251917D-01
MO Center= -4.5D-01, -2.1D-01, -7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 36.289904 5 C s 252 18.934442 10 C s
169 -17.026812 7 C s 227 -15.000604 9 C s
142 9.785983 6 C py 39 8.769753 2 N s
223 -7.472419 9 C s 72 -7.237610 3 O s
143 7.071424 6 C pz 136 6.994001 6 C s
Vector 153 Occ=0.000000D+00 E= 7.552049D-01
MO Center= 4.6D-01, -2.0D-01, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -7.631776 9 C py 109 7.128032 5 C py
255 -6.843299 10 C pz 111 6.334685 5 C s
285 6.325344 11 N s 253 -6.037251 10 C px
227 -5.827531 9 C s 226 -5.681891 9 C pz
108 -5.504681 5 C px 194 5.082573 8 C s
Vector 154 Occ=0.000000D+00 E= 7.624651D-01
MO Center= 1.4D-01, 6.0D-01, 5.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.165002 13 O s 314 -1.586440 12 O s
310 1.269696 12 O s 339 -1.109357 13 O s
226 -1.043333 9 C pz 197 1.029681 8 C pz
288 -0.954345 11 N pz 196 -0.924872 8 C py
195 -0.801699 8 C px 166 0.789941 7 C px
Vector 155 Occ=0.000000D+00 E= 7.659323D-01
MO Center= 1.0D-01, -1.4D-01, 2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.453498 9 C s 252 -9.824117 10 C s
136 9.316762 6 C s 109 -9.208638 5 C py
281 8.620099 11 N s 111 6.966130 5 C s
108 5.225150 5 C px 138 -5.114222 6 C py
169 -4.943528 7 C s 285 -4.906006 11 N s
Vector 156 Occ=0.000000D+00 E= 7.730901D-01
MO Center= -1.3D+00, -3.1D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.045938 5 C px 343 2.766264 13 O s
314 -2.701241 12 O s 44 -2.515005 2 N px
114 -2.474395 5 C pz 286 2.338912 11 N px
46 2.062348 2 N pz 40 1.468574 2 N px
113 1.393909 5 C py 141 -1.288218 6 C px
Vector 157 Occ=0.000000D+00 E= 7.886936D-01
MO Center= 8.4D-01, -3.8D-01, 9.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.725358 11 N s 111 11.139087 5 C s
252 9.914037 10 C s 107 -8.478001 5 C s
314 -7.454717 12 O s 343 -7.354127 13 O s
226 6.420468 9 C pz 169 -6.286927 7 C s
227 -6.050133 9 C s 43 -5.427626 2 N s
Vector 158 Occ=0.000000D+00 E= 7.997426D-01
MO Center= 4.0D-01, -1.0D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.850305 10 C s 194 10.488560 8 C s
230 8.517685 9 C pz 111 7.425052 5 C s
372 -6.492829 14 O s 169 -6.066712 7 C s
228 6.094341 9 C px 285 -5.471078 11 N s
259 -5.051755 10 C pz 226 -4.991883 9 C pz
Vector 159 Occ=0.000000D+00 E= 8.268554D-01
MO Center= 2.8D-01, -1.1D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.663913 7 C s 111 -8.063645 5 C s
227 -7.993485 9 C s 107 6.465357 5 C s
285 6.200863 11 N s 223 -6.017945 9 C s
196 -5.686687 8 C py 200 -5.234812 8 C py
225 -5.206794 9 C py 229 -4.740754 9 C py
Vector 160 Occ=0.000000D+00 E= 8.513705D-01
MO Center= -1.5D-02, 3.3D-01, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.557288 11 N s 165 5.409484 7 C s
227 -4.148662 9 C s 196 -4.110442 8 C py
223 -3.826223 9 C s 230 -3.696565 9 C pz
228 -3.504278 9 C px 195 3.192068 8 C px
226 -3.047802 9 C pz 197 2.917190 8 C pz
Vector 161 Occ=0.000000D+00 E= 8.537632D-01
MO Center= 1.0D-01, 6.4D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.532352 7 C s 223 -6.928641 9 C s
227 -6.172958 9 C s 285 6.101060 11 N s
196 -5.903122 8 C py 195 5.221809 8 C px
230 -4.947399 9 C pz 225 -4.366103 9 C py
228 -4.057262 9 C px 226 -3.125018 9 C pz
Vector 162 Occ=0.000000D+00 E= 8.724625D-01
MO Center= -1.7D-01, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 2.596050 11 N px 284 -1.850782 11 N pz
339 1.795828 13 O s 314 -1.780227 12 O s
343 1.784230 13 O s 310 -1.607084 12 O s
137 -1.246307 6 C px 283 1.180522 11 N py
166 1.125238 7 C px 226 1.064345 9 C pz
Vector 163 Occ=0.000000D+00 E= 8.922207D-01
MO Center= -6.2D-01, 8.3D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 6.643479 6 C py 167 -5.673077 7 C py
111 -5.211722 5 C s 197 5.233183 8 C pz
136 -4.493420 6 C s 169 4.388328 7 C s
195 4.127881 8 C px 109 4.015710 5 C py
372 -3.761682 14 O s 165 3.679712 7 C s
Vector 164 Occ=0.000000D+00 E= 9.119675D-01
MO Center= 3.2D-01, 4.3D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.694461 9 C s 285 -8.692582 11 N s
111 -5.477261 5 C s 230 4.906080 9 C pz
196 4.771379 8 C py 200 4.656943 8 C py
228 4.593188 9 C px 39 -4.535531 2 N s
109 -3.842648 5 C py 195 -3.182762 8 C px
Vector 165 Occ=0.000000D+00 E= 9.300076D-01
MO Center= -4.3D-01, 5.0D-03, -4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.897171 9 C s 136 5.273112 6 C s
110 -4.939299 5 C pz 169 -4.926801 7 C s
165 -4.396250 7 C s 43 -4.359266 2 N s
111 4.323701 5 C s 281 4.280967 11 N s
39 -4.004770 2 N s 252 -3.835484 10 C s
Vector 166 Occ=0.000000D+00 E= 9.326116D-01
MO Center= -4.1D-01, 1.1D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.773586 9 C s 136 5.929492 6 C s
111 5.113365 5 C s 169 -5.029429 7 C s
43 -4.862583 2 N s 165 -4.727061 7 C s
285 4.408166 11 N s 39 -4.302754 2 N s
281 4.201190 11 N s 109 -3.988498 5 C py
Vector 167 Occ=0.000000D+00 E= 9.499961D-01
MO Center= -9.8D-03, -2.0D-01, -6.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.228127 2 N s 110 2.539761 5 C pz
223 -2.447594 9 C s 194 2.310464 8 C s
43 1.834157 2 N s 72 -1.630560 3 O s
109 1.425319 5 C py 111 -1.230353 5 C s
138 1.145572 6 C py 196 -1.100814 8 C py
Vector 168 Occ=0.000000D+00 E= 9.574433D-01
MO Center= 8.1D-02, 1.2D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.568705 2 N s 165 -9.077219 7 C s
194 8.720787 8 C s 223 -6.332553 9 C s
111 -4.766008 5 C s 136 4.364570 6 C s
110 4.167376 5 C pz 109 4.010453 5 C py
227 3.838608 9 C s 167 3.798133 7 C py
Vector 169 Occ=0.000000D+00 E= 9.814572D-01
MO Center= -1.6D+00, 1.8D-01, -1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.852609 5 C s 169 -4.324345 7 C s
165 2.113826 7 C s 227 -1.987810 9 C s
143 1.736521 6 C pz 142 1.636748 6 C py
257 1.507247 10 C px 136 -1.429679 6 C s
69 -1.044309 3 O px 197 1.016919 8 C pz
Vector 170 Occ=0.000000D+00 E= 9.843572D-01
MO Center= -1.6D+00, 1.4D-01, -2.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 39.360482 5 C s 169 -25.750956 7 C s
227 -10.867777 9 C s 142 9.787893 6 C py
143 8.538907 6 C pz 259 5.855360 10 C pz
107 -5.508455 5 C s 257 5.344870 10 C px
165 5.193179 7 C s 72 4.848828 3 O s
Vector 171 Occ=0.000000D+00 E= 9.916196D-01
MO Center= -2.2D-03, 2.6D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.134535 5 C s 169 -6.435911 7 C s
72 2.380002 3 O s 143 2.243121 6 C pz
227 -2.117484 9 C s 43 -1.997611 2 N s
194 1.970547 8 C s 314 -1.971160 12 O s
142 1.918797 6 C py 230 1.916052 9 C pz
Vector 172 Occ=0.000000D+00 E= 1.004736D+00
MO Center= 3.3D-01, 1.4D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.825508 5 C s 169 -7.269357 7 C s
197 -6.574287 8 C pz 368 6.113897 14 O s
72 5.961711 3 O s 194 5.933602 8 C s
165 -5.789239 7 C s 196 -5.602263 8 C py
225 -5.293742 9 C py 43 -5.099233 2 N s
Vector 173 Occ=0.000000D+00 E= 1.013720D+00
MO Center= -4.4D-01, -1.3D+00, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.464037 13 O s 46 -1.407852 2 N pz
11 1.342763 1 O px 44 1.279069 2 N px
111 -1.254925 5 C s 15 -1.120486 1 O px
284 1.100389 11 N pz 339 -1.071189 13 O s
112 -0.992937 5 C px 13 -0.980323 1 O pz
Vector 174 Occ=0.000000D+00 E= 1.024402D+00
MO Center= -4.2D-01, -5.1D-02, -5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.894650 3 O s 252 -6.979216 10 C s
43 -5.369438 2 N s 254 -4.248341 10 C py
107 4.114311 5 C s 165 -4.082470 7 C s
44 4.032091 2 N px 228 -3.827708 9 C px
230 -3.845080 9 C pz 285 3.594934 11 N s
Vector 175 Occ=0.000000D+00 E= 1.029912D+00
MO Center= 1.2D+00, -1.3D+00, 8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.093951 11 N s 343 -1.014823 13 O s
312 0.997429 12 O py 259 0.881789 10 C pz
341 -0.862914 13 O py 114 -0.801293 5 C pz
342 -0.779047 13 O pz 230 -0.748253 9 C pz
339 0.745272 13 O s 346 0.737148 13 O pz
Vector 176 Occ=0.000000D+00 E= 1.037750D+00
MO Center= -4.3D-01, 8.9D-01, -6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.368615 3 O s 43 -2.011316 2 N s
227 -1.809768 9 C s 111 1.737103 5 C s
282 -1.587177 11 N px 314 1.239666 12 O s
310 1.101346 12 O s 168 0.978095 7 C pz
284 0.964428 11 N pz 228 -0.957802 9 C px
Vector 177 Occ=0.000000D+00 E= 1.049106D+00
MO Center= 7.6D-01, 3.3D-01, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.277941 6 C s 111 14.109457 5 C s
227 -13.437578 9 C s 43 -10.286788 2 N s
223 -9.448364 9 C s 252 8.919919 10 C s
107 -8.094852 5 C s 72 7.734693 3 O s
110 -7.216525 5 C pz 39 -6.594196 2 N s
Vector 178 Occ=0.000000D+00 E= 1.064409D+00
MO Center= -2.1D-01, -9.0D-01, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 13.331197 9 C s 111 -11.969466 5 C s
107 8.263110 5 C s 229 6.946367 9 C py
14 -6.856365 1 O s 142 -5.614500 6 C py
172 -5.476882 7 C pz 200 5.203363 8 C py
223 -4.931796 9 C s 170 -4.827134 7 C px
Vector 179 Occ=0.000000D+00 E= 1.067318D+00
MO Center= 1.0D+00, -2.4D-01, 1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.009929 5 C s 343 4.306892 13 O s
194 -4.175061 8 C s 314 -4.102828 12 O s
252 -4.081362 10 C s 136 -3.527252 6 C s
282 3.370739 11 N px 310 -3.380469 12 O s
339 2.986944 13 O s 286 2.930490 11 N px
Vector 180 Occ=0.000000D+00 E= 1.070549D+00
MO Center= -8.0D-01, -4.7D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.568376 5 C s 136 -18.415315 6 C s
194 -17.716080 8 C s 252 -16.184564 10 C s
223 15.223192 9 C s 165 14.767124 7 C s
43 -12.926384 2 N s 14 9.731473 1 O s
167 -8.211097 7 C py 254 -7.537628 10 C py
Vector 181 Occ=0.000000D+00 E= 1.078272D+00
MO Center= 1.0D+00, 6.0D-01, 1.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.893030 5 C s 227 -20.592785 9 C s
165 12.131025 7 C s 252 -10.380595 10 C s
142 8.617073 6 C py 169 -8.388647 7 C s
172 7.324262 7 C pz 136 -7.275375 6 C s
223 6.135572 9 C s 230 -5.817626 9 C pz
Vector 182 Occ=0.000000D+00 E= 1.089519D+00
MO Center= -7.4D-01, 6.8D-01, -6.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.676807 6 C s 223 -11.980796 9 C s
39 -11.875364 2 N s 14 10.825490 1 O s
109 -8.314066 5 C py 72 -7.436743 3 O s
45 7.343497 2 N py 194 7.225664 8 C s
165 -6.719518 7 C s 111 -5.682918 5 C s
Vector 183 Occ=0.000000D+00 E= 1.095907D+00
MO Center= -1.4D-02, 2.3D-01, 1.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.129024 10 C s 165 -9.766354 7 C s
136 9.215717 6 C s 194 8.660312 8 C s
223 -8.051057 9 C s 39 -5.384949 2 N s
110 -5.119182 5 C pz 107 -4.988933 5 C s
254 4.641891 10 C py 197 -3.923430 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.096254D+00
MO Center= -1.9D-02, 9.7D-02, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 29.707119 10 C s 165 -26.352501 7 C s
194 22.361494 8 C s 136 20.106399 6 C s
223 -17.469779 9 C s 107 -14.310716 5 C s
254 12.644049 10 C py 110 -11.224054 5 C pz
43 -10.859689 2 N s 285 -10.862069 11 N s
Vector 185 Occ=0.000000D+00 E= 1.107749D+00
MO Center= 5.5D-01, -1.8D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.308850 10 C s 136 5.285787 6 C s
165 -5.218643 7 C s 194 4.956695 8 C s
223 -4.381070 9 C s 314 3.603215 12 O s
107 -3.214864 5 C s 254 3.029553 10 C py
343 -3.038724 13 O s 43 -2.898641 2 N s
Vector 186 Occ=0.000000D+00 E= 1.116648D+00
MO Center= -1.0D-01, 2.9D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 22.727043 7 C s 136 -16.154497 6 C s
252 -11.882603 10 C s 107 9.272225 5 C s
223 8.514583 9 C s 169 -7.917586 7 C s
72 7.738325 3 O s 167 -7.192750 7 C py
227 7.090443 9 C s 14 -6.367943 1 O s
Vector 187 Occ=0.000000D+00 E= 1.119268D+00
MO Center= -1.2D-01, 6.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -15.065949 6 C s 111 14.313063 5 C s
169 -11.283846 7 C s 194 -10.023535 8 C s
223 9.423194 9 C s 110 9.201127 5 C pz
107 8.021836 5 C s 252 -7.987768 10 C s
39 7.860916 2 N s 285 -6.803103 11 N s
Vector 188 Occ=0.000000D+00 E= 1.128511D+00
MO Center= 1.2D+00, 3.9D-01, 1.8D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.598455 13 O s 314 8.261327 12 O s
286 -3.885861 11 N px 288 3.105525 11 N pz
228 -2.625350 9 C px 199 2.512577 8 C px
282 -2.296655 11 N px 287 -2.031562 11 N py
252 1.915042 10 C s 136 1.872534 6 C s
Vector 189 Occ=0.000000D+00 E= 1.135754D+00
MO Center= -5.9D-01, -4.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -14.295959 10 C s 14 14.223564 1 O s
72 -13.632583 3 O s 45 10.818002 2 N py
223 9.843214 9 C s 110 6.470770 5 C pz
39 5.899822 2 N s 108 5.263120 5 C px
44 -5.108311 2 N px 227 5.089986 9 C s
Vector 190 Occ=0.000000D+00 E= 1.152892D+00
MO Center= 2.1D-01, 3.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.903493 7 C s 227 -25.435987 9 C s
200 -15.328689 8 C py 136 -14.134743 6 C s
43 11.965793 2 N s 199 10.242493 8 C px
109 9.234209 5 C py 230 -8.945686 9 C pz
229 -7.653569 9 C py 170 7.400438 7 C px
Vector 191 Occ=0.000000D+00 E= 1.154891D+00
MO Center= 1.1D+00, -2.9D-01, 1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.026260 13 O s 314 -10.562015 12 O s
286 7.805172 11 N px 227 -5.827632 9 C s
288 -5.850275 11 N pz 169 5.303279 7 C s
287 3.750864 11 N py 339 -3.371060 13 O s
229 -3.294853 9 C py 199 3.260109 8 C px
Vector 192 Occ=0.000000D+00 E= 1.159661D+00
MO Center= 6.3D-01, -2.4D-01, 5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -17.821487 11 N s 111 16.696466 5 C s
227 -15.222314 9 C s 314 9.468197 12 O s
200 -7.870221 8 C py 172 7.288424 7 C pz
39 -6.470185 2 N s 229 -6.161629 9 C py
223 5.778339 9 C s 142 5.631817 6 C py
Vector 193 Occ=0.000000D+00 E= 1.168924D+00
MO Center= -6.4D-01, -1.1D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -19.712797 7 C s 111 18.117453 5 C s
107 7.743581 5 C s 39 -6.996964 2 N s
200 6.004590 8 C py 14 -5.520899 1 O s
45 -5.404487 2 N py 229 4.551682 9 C py
230 4.181562 9 C pz 171 4.038665 7 C py
Vector 194 Occ=0.000000D+00 E= 1.196648D+00
MO Center= 2.2D-01, 2.1D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.298891 5 C s 285 -15.645458 11 N s
169 -15.518977 7 C s 223 11.806607 9 C s
227 -9.964123 9 C s 252 -9.516086 10 C s
230 8.899645 9 C pz 72 7.331997 3 O s
228 7.362068 9 C px 142 7.013785 6 C py
Vector 195 Occ=0.000000D+00 E= 1.197592D+00
MO Center= -4.7D-01, 6.3D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 20.226289 10 C s 136 19.948754 6 C s
43 -14.240604 2 N s 165 -14.265439 7 C s
223 -11.539439 9 C s 254 7.020064 10 C py
111 6.497882 5 C s 72 6.454482 3 O s
114 -6.061220 5 C pz 226 5.962365 9 C pz
Vector 196 Occ=0.000000D+00 E= 1.202958D+00
MO Center= 3.0D-01, 3.1D-03, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.859710 13 O s 314 -5.751849 12 O s
43 4.267572 2 N s 286 3.829320 11 N px
288 -3.415955 11 N pz 285 -3.113087 11 N s
339 -2.354263 13 O s 227 2.092584 9 C s
223 -2.053398 9 C s 287 2.016748 11 N py
Vector 197 Occ=0.000000D+00 E= 1.207633D+00
MO Center= -1.3D-01, -3.1D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 18.364841 9 C s 43 17.038412 2 N s
285 -12.577134 11 N s 223 -10.966828 9 C s
111 -9.951362 5 C s 14 -9.443240 1 O s
200 8.070501 8 C py 230 7.643857 9 C pz
169 -7.039137 7 C s 72 -6.576857 3 O s
Vector 198 Occ=0.000000D+00 E= 1.223114D+00
MO Center= 1.9D-01, 6.7D-01, 6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.311062 7 C s 227 -15.354170 9 C s
200 -10.490820 8 C py 107 8.770811 5 C s
194 -8.796183 8 C s 72 -7.272602 3 O s
285 7.297810 11 N s 230 -6.778860 9 C pz
199 6.578649 8 C px 14 6.081157 1 O s
Vector 199 Occ=0.000000D+00 E= 1.230234D+00
MO Center= -7.3D-02, 2.1D-01, -2.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.715875 9 C s 227 16.135684 9 C s
169 -11.502084 7 C s 194 -10.874209 8 C s
200 10.104634 8 C py 43 8.235068 2 N s
72 -7.170220 3 O s 172 -6.627307 7 C pz
111 -6.578161 5 C s 199 -5.930127 8 C px
Vector 200 Occ=0.000000D+00 E= 1.242669D+00
MO Center= -2.0D-01, -6.9D-02, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.445710 5 C s 136 10.890639 6 C s
109 -10.542882 5 C py 255 9.782310 10 C pz
252 -9.676379 10 C s 253 9.396483 10 C px
72 8.388820 3 O s 165 -7.902545 7 C s
108 7.345967 5 C px 223 -6.493010 9 C s
Vector 201 Occ=0.000000D+00 E= 1.252160D+00
MO Center= 4.0D-01, -4.1D-02, 4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.722416 7 C s 314 -7.641557 12 O s
107 -6.900344 5 C s 194 6.633780 8 C s
165 -6.483027 7 C s 223 -6.116128 9 C s
343 6.082870 13 O s 136 5.809931 6 C s
227 -4.321630 9 C s 286 4.321973 11 N px
Vector 202 Occ=0.000000D+00 E= 1.254899D+00
MO Center= -3.4D-01, 3.9D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 19.530881 5 C s 169 -12.831628 7 C s
194 -12.819276 8 C s 252 -8.424055 10 C s
227 8.139677 9 C s 72 7.295364 3 O s
138 7.230189 6 C py 223 7.009022 9 C s
165 6.373754 7 C s 200 6.348816 8 C py
Vector 203 Occ=0.000000D+00 E= 1.289369D+00
MO Center= 2.2D-01, -7.9D-02, 4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.732410 5 C s 43 -9.899400 2 N s
136 -9.689224 6 C s 14 8.761951 1 O s
252 8.519488 10 C s 339 7.691918 13 O s
223 -7.163739 9 C s 10 -6.378089 1 O s
310 -6.211731 12 O s 343 -5.608759 13 O s
Vector 204 Occ=0.000000D+00 E= 1.293430D+00
MO Center= -1.4D-01, -8.8D-02, -3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -14.107038 5 C s 136 13.493804 6 C s
43 13.379337 2 N s 252 -12.096164 10 C s
14 -11.381399 1 O s 111 -9.638320 5 C s
223 8.712852 9 C s 10 8.342789 1 O s
165 -7.865981 7 C s 41 6.294344 2 N py
Vector 205 Occ=0.000000D+00 E= 1.304259D+00
MO Center= 2.4D-02, 1.4D-01, 3.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.299668 7 C s 111 10.633261 5 C s
139 -9.586819 6 C pz 252 -9.171568 10 C s
108 8.232235 5 C px 168 -7.954700 7 C pz
368 -7.394713 14 O s 196 7.355225 8 C py
107 7.217206 5 C s 110 7.097994 5 C pz
Vector 206 Occ=0.000000D+00 E= 1.312512D+00
MO Center= -5.5D-01, 3.2D-01, -5.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.251942 13 O s 314 -1.872581 12 O s
43 -1.670353 2 N s 286 1.650593 11 N px
180 1.288464 7 C dxy 108 -1.212540 5 C px
310 1.108941 12 O s 183 -1.068402 7 C dyz
114 -1.020933 5 C pz 138 0.922006 6 C py
Vector 207 Occ=0.000000D+00 E= 1.318037D+00
MO Center= -1.9D-01, 3.2D-01, -5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.269862 11 N s 43 8.504590 2 N s
111 -8.292377 5 C s 368 6.374706 14 O s
136 5.607404 6 C s 169 5.089934 7 C s
197 -4.988615 8 C pz 165 -4.906808 7 C s
223 -4.724073 9 C s 194 -4.404090 8 C s
Vector 208 Occ=0.000000D+00 E= 1.321916D+00
MO Center= -3.2D-01, 1.1D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 25.855748 5 C s 252 -19.408806 10 C s
136 -12.775197 6 C s 223 12.731242 9 C s
226 -9.992017 9 C pz 227 9.432348 9 C s
255 -8.766326 10 C pz 254 -8.446554 10 C py
194 7.494386 8 C s 224 -6.301513 9 C px
Vector 209 Occ=0.000000D+00 E= 1.339112D+00
MO Center= -9.6D-01, 3.3D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 12.412890 6 C s 285 11.723104 11 N s
165 -9.467625 7 C s 252 -8.130095 10 C s
139 7.274947 6 C pz 109 7.001806 5 C py
168 6.823234 7 C pz 43 -6.301053 2 N s
169 6.007053 7 C s 255 -5.858775 10 C pz
Vector 210 Occ=0.000000D+00 E= 1.349155D+00
MO Center= -5.0D-01, 2.5D-01, -5.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 19.325852 9 C s 194 -7.962993 8 C s
39 -7.122622 2 N s 169 -6.468147 7 C s
252 -6.236541 10 C s 109 -5.495298 5 C py
196 4.350497 8 C py 219 -4.166767 9 C s
225 4.105943 9 C py 41 -3.929997 2 N py
Vector 211 Occ=0.000000D+00 E= 1.373964D+00
MO Center= -9.8D-01, 1.3D+00, -6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 19.190637 10 C s 194 18.355527 8 C s
223 -17.707140 9 C s 107 -14.402905 5 C s
227 12.084802 9 C s 165 -11.731153 7 C s
111 -11.382792 5 C s 197 -6.755797 8 C pz
142 -6.306785 6 C py 39 6.120498 2 N s
Vector 212 Occ=0.000000D+00 E= 1.378517D+00
MO Center= 6.5D-02, 2.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.845019 10 C s 165 9.788371 7 C s
111 9.653577 5 C s 107 -8.765694 5 C s
109 7.747744 5 C py 169 -7.716655 7 C s
194 -7.207645 8 C s 195 6.884892 8 C px
225 -6.819427 9 C py 196 -6.775702 8 C py
Vector 213 Occ=0.000000D+00 E= 1.395237D+00
MO Center= 9.2D-02, -6.7D-02, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.546655 8 C s 196 -8.693383 8 C py
223 -8.500697 9 C s 136 7.968550 6 C s
225 -7.845348 9 C py 111 -6.591199 5 C s
252 -6.286444 10 C s 169 6.065825 7 C s
368 5.415704 14 O s 165 -5.379327 7 C s
Vector 214 Occ=0.000000D+00 E= 1.399364D+00
MO Center= 1.7D-02, -2.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.175044 9 C s 196 4.854013 8 C py
225 4.708796 9 C py 194 -4.525489 8 C s
111 3.386725 5 C s 169 -2.882312 7 C s
107 2.789072 5 C s 197 2.307957 8 C pz
168 -2.186626 7 C pz 368 -2.070385 14 O s
Vector 215 Occ=0.000000D+00 E= 1.413147D+00
MO Center= -1.5D-01, -1.6D-01, -3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.407247 7 C s 136 1.394723 6 C s
154 1.219783 6 C dyz 197 -1.169286 8 C pz
122 -1.121421 5 C dxy 137 1.091749 6 C px
151 -1.051844 6 C dxy 107 -1.009056 5 C s
111 -0.999770 5 C s 314 0.987241 12 O s
Vector 216 Occ=0.000000D+00 E= 1.430147D+00
MO Center= 2.3D-01, 8.0D-01, 7.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.047975 7 C s 136 -14.738840 6 C s
194 -11.227388 8 C s 285 9.082253 11 N s
168 -7.264053 7 C pz 196 6.730662 8 C py
139 -6.618116 6 C pz 111 -6.276182 5 C s
225 5.722564 9 C py 227 5.688342 9 C s
Vector 217 Occ=0.000000D+00 E= 1.446690D+00
MO Center= 5.4D-02, 5.0D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -25.890806 9 C s 136 25.051343 6 C s
252 24.402884 10 C s 165 -21.686398 7 C s
194 20.914375 8 C s 107 -19.701762 5 C s
169 -9.813819 7 C s 167 8.376678 7 C py
109 -7.966833 5 C py 39 -7.825190 2 N s
Vector 218 Occ=0.000000D+00 E= 1.463927D+00
MO Center= 1.1D+00, -2.9D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.623239 8 C s 136 5.569694 6 C s
223 -5.109912 9 C s 252 4.668576 10 C s
165 -4.389606 7 C s 111 4.327431 5 C s
169 -2.669286 7 C s 285 -2.526447 11 N s
39 -2.431339 2 N s 167 1.830254 7 C py
Vector 219 Occ=0.000000D+00 E= 1.475143D+00
MO Center= -5.2D-01, 7.2D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.499223 5 C s 107 9.678597 5 C s
169 -7.819942 7 C s 165 7.166885 7 C s
171 6.441866 7 C py 138 6.059792 6 C py
196 -5.899950 8 C py 109 5.314010 5 C py
168 4.658803 7 C pz 225 -4.640258 9 C py
Vector 220 Occ=0.000000D+00 E= 1.510161D+00
MO Center= 3.5D-01, -3.0D-01, 5.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.738870 7 C s 165 -7.856032 7 C s
227 -6.227355 9 C s 136 5.897384 6 C s
194 5.530346 8 C s 111 -5.264857 5 C s
223 -4.839964 9 C s 229 -4.395285 9 C py
107 -4.312294 5 C s 258 4.215100 10 C py
Vector 221 Occ=0.000000D+00 E= 1.513536D+00
MO Center= -2.3D-01, -1.2D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.514603 7 C s 165 -12.140589 7 C s
194 9.911827 8 C s 136 9.515657 6 C s
227 -9.392285 9 C s 223 -8.800154 9 C s
111 -6.297131 5 C s 258 6.038320 10 C py
107 -5.894053 5 C s 225 -5.916339 9 C py
Vector 222 Occ=0.000000D+00 E= 1.534920D+00
MO Center= -5.0D-01, 1.6D-01, -5.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.077345 5 C s 165 -13.975213 7 C s
194 12.213392 8 C s 136 12.039032 6 C s
169 -10.310215 7 C s 252 10.340838 10 C s
227 -9.388284 9 C s 142 7.970814 6 C py
223 -7.332013 9 C s 368 6.399652 14 O s
Vector 223 Occ=0.000000D+00 E= 1.564537D+00
MO Center= -4.0D-01, 2.2D-01, -3.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.154565 5 C s 281 -6.319371 11 N s
107 5.966879 5 C s 194 5.794332 8 C s
223 -5.500377 9 C s 227 -5.221286 9 C s
43 -5.146922 2 N s 368 5.115598 14 O s
197 -4.940598 8 C pz 226 4.859714 9 C pz
Vector 224 Occ=0.000000D+00 E= 1.566814D+00
MO Center= -3.3D-01, 2.6D-02, -4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.322072 5 C s 107 5.162278 5 C s
281 -4.426092 11 N s 227 -4.226624 9 C s
43 -3.957104 2 N s 194 3.795029 8 C s
226 3.635841 9 C pz 197 -3.601438 8 C pz
368 3.456244 14 O s 223 -3.123319 9 C s
Vector 225 Occ=0.000000D+00 E= 1.599227D+00
MO Center= -5.6D-01, 3.3D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.863645 9 C s 107 8.395998 5 C s
136 -6.180284 6 C s 111 6.118169 5 C s
165 4.710086 7 C s 194 -4.711940 8 C s
42 -3.744401 2 N pz 39 -3.392094 2 N s
167 -3.350798 7 C py 43 -3.200544 2 N s
Vector 226 Occ=0.000000D+00 E= 1.614170D+00
MO Center= -2.1D+00, -7.0D-02, -2.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.928683 3 O dxy 87 -0.809982 3 O dzz
84 0.683996 3 O dxz 95 0.576758 4 H px
82 0.503694 3 O dxx 25 0.500040 1 O dxy
42 0.486116 2 N pz 40 -0.459060 2 N px
97 -0.433464 4 H pz 44 0.409337 2 N px
Vector 227 Occ=0.000000D+00 E= 1.637021D+00
MO Center= 1.8D-01, 2.0D-01, 3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 13.001747 9 C s 227 -10.758726 9 C s
252 -8.187330 10 C s 200 -6.365659 8 C py
111 5.945390 5 C s 136 -5.887245 6 C s
169 5.421118 7 C s 172 5.214294 7 C pz
39 5.149312 2 N s 110 5.007848 5 C pz
Vector 228 Occ=0.000000D+00 E= 1.647895D+00
MO Center= 4.7D-01, 1.2D+00, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.138629 7 C s 223 13.153303 9 C s
252 -10.363779 10 C s 281 8.967348 11 N s
136 -8.854972 6 C s 197 8.053825 8 C pz
194 -7.672536 8 C s 169 -7.428724 7 C s
368 -6.834555 14 O s 224 -6.299676 9 C px
Vector 229 Occ=0.000000D+00 E= 1.668156D+00
MO Center= -1.8D-01, -3.1D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.826433 11 N s 111 8.941339 5 C s
165 8.455512 7 C s 194 -8.117995 8 C s
224 -7.088555 9 C px 226 -7.082040 9 C pz
197 6.937011 8 C pz 41 -6.717386 2 N py
108 -6.311260 5 C px 109 5.715112 5 C py
Vector 230 Occ=0.000000D+00 E= 1.701736D+00
MO Center= -1.1D+00, -4.9D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.760057 5 C s 252 -8.684264 10 C s
223 7.536444 9 C s 109 -6.587534 5 C py
281 6.233865 11 N s 136 5.421252 6 C s
43 -4.612688 2 N s 169 -4.362440 7 C s
41 3.850179 2 N py 285 -3.611293 11 N s
Vector 231 Occ=0.000000D+00 E= 1.709781D+00
MO Center= 1.7D+00, -8.4D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.516275 13 O s 282 3.266337 11 N px
310 -3.146109 12 O s 284 -2.811707 11 N pz
283 2.024674 11 N py 136 -1.342018 6 C s
165 1.329870 7 C s 224 -1.309840 9 C px
311 1.232281 12 O px 195 1.207995 8 C px
Vector 232 Occ=0.000000D+00 E= 1.733551D+00
MO Center= 7.4D-01, -4.2D-01, 7.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.361284 9 C s 281 7.052529 11 N s
39 -5.996589 2 N s 226 -4.846984 9 C pz
110 -4.699944 5 C pz 108 -4.372763 5 C px
194 -4.142298 8 C s 41 -3.670302 2 N py
252 -3.673715 10 C s 240 -3.471243 9 C dyy
Vector 233 Occ=0.000000D+00 E= 1.752293D+00
MO Center= 9.3D-01, 1.2D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.820828 8 C s 225 -5.509839 9 C py
226 -4.379283 9 C pz 255 -4.310609 10 C pz
196 -4.168800 8 C py 253 -3.511872 10 C px
223 -3.214990 9 C s 165 -2.705591 7 C s
109 2.678516 5 C py 227 -2.522787 9 C s
Vector 234 Occ=0.000000D+00 E= 1.759537D+00
MO Center= 5.8D-01, 1.3D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.338104 8 C s 225 -4.662024 9 C py
226 -4.009092 9 C pz 196 -3.699658 8 C py
255 -3.473854 10 C pz 223 -3.417400 9 C s
165 -3.031328 7 C s 253 -2.669699 10 C px
39 -2.335414 2 N s 169 2.326219 7 C s
Vector 235 Occ=0.000000D+00 E= 1.797332D+00
MO Center= 5.6D-01, -3.7D-01, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.011267 2 N s 252 11.883004 10 C s
107 -9.323443 5 C s 223 -7.763509 9 C s
194 7.359086 8 C s 197 -6.619905 8 C pz
226 6.613519 9 C pz 109 6.578878 5 C py
224 6.598016 9 C px 285 -5.717547 11 N s
Vector 236 Occ=0.000000D+00 E= 1.800415D+00
MO Center= -3.3D-01, 3.0D-02, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.406560 11 N s 223 10.212332 9 C s
252 -9.436215 10 C s 39 -6.865351 2 N s
285 -6.846886 11 N s 224 -6.145415 9 C px
226 -5.804299 9 C pz 109 -5.628697 5 C py
194 -4.441688 8 C s 225 4.246746 9 C py
Vector 237 Occ=0.000000D+00 E= 1.836976D+00
MO Center= 1.1D-01, -1.4D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -13.635019 10 C s 39 13.512265 2 N s
225 -10.152261 9 C py 255 -8.424281 10 C pz
226 -7.186115 9 C pz 223 7.116208 9 C s
110 6.937717 5 C pz 109 6.690377 5 C py
253 -5.076816 10 C px 42 4.830044 2 N pz
Vector 238 Occ=0.000000D+00 E= 1.847290D+00
MO Center= -5.5D-02, 1.1D-01, -6.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.334885 2 N s 285 6.373956 11 N s
252 -5.900362 10 C s 165 5.026940 7 C s
136 -4.531059 6 C s 110 4.361310 5 C pz
227 -3.876784 9 C s 197 3.018450 8 C pz
368 -2.926827 14 O s 108 2.807839 5 C px
Vector 239 Occ=0.000000D+00 E= 1.887742D+00
MO Center= 3.1D-02, 6.7D-01, 4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.699495 10 C s 136 8.315295 6 C s
165 -7.911813 7 C s 107 -7.802935 5 C s
223 -7.369166 9 C s 39 4.219342 2 N s
197 -3.958902 8 C pz 194 3.718729 8 C s
254 3.329738 10 C py 368 3.280818 14 O s
Vector 240 Occ=0.000000D+00 E= 1.908616D+00
MO Center= -1.4D+00, -2.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.927735 5 C dxy 53 0.921170 2 N dxx
86 0.843274 3 O dyz 58 -0.763505 2 N dzz
83 -0.678264 3 O dxy 82 0.630951 3 O dxx
123 0.602081 5 C dxz 69 0.589638 3 O px
151 0.549439 6 C dxy 125 -0.524774 5 C dyz
Vector 241 Occ=0.000000D+00 E= 1.919070D+00
MO Center= -9.5D-01, -8.6D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.177496 2 N s 111 9.059353 5 C s
107 -7.560625 5 C s 252 6.425028 10 C s
169 -4.870572 7 C s 136 4.809515 6 C s
122 4.315455 5 C dxy 35 -3.961262 2 N s
226 3.950237 9 C pz 138 -3.468653 6 C py
Vector 242 Occ=0.000000D+00 E= 1.951783D+00
MO Center= 8.5D-01, 4.0D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.912153 10 C s 295 -0.912211 11 N dxx
213 0.838897 8 C dzz 299 -0.839052 11 N dyz
326 -0.755644 12 O dxz 111 0.749285 5 C s
355 0.690176 13 O dxz 383 -0.691100 14 O dxy
387 0.677560 14 O dzz 369 0.652123 14 O px
Vector 243 Occ=0.000000D+00 E= 1.990440D+00
MO Center= 3.6D-01, 7.0D-01, 8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.192345 7 C s 252 -8.103522 10 C s
136 -7.729070 6 C s 107 7.035507 5 C s
223 5.992963 9 C s 281 -5.997152 11 N s
211 -4.308691 8 C dyy 190 -4.182909 8 C s
219 4.133559 9 C s 197 4.067361 8 C pz
Vector 244 Occ=0.000000D+00 E= 2.057164D+00
MO Center= -6.9D-01, -2.8D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.947946 2 N s 111 7.413292 5 C s
252 -7.445820 10 C s 68 -4.673938 3 O s
110 4.182623 5 C pz 43 -3.798553 2 N s
41 3.617208 2 N py 281 -3.591352 11 N s
108 3.462469 5 C px 223 3.440242 9 C s
Vector 245 Occ=0.000000D+00 E= 2.078619D+00
MO Center= -1.2D+00, -9.0D-01, -2.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.509527 2 N dxy 25 1.349711 1 O dxy
57 -1.121026 2 N dyz 125 0.882008 5 C dyz
28 -0.816792 1 O dyz 121 0.808449 5 C dxx
11 0.738048 1 O px 26 0.694514 1 O dxz
55 0.694429 2 N dxz 56 0.632358 2 N dyy
Vector 246 Occ=0.000000D+00 E= 2.082711D+00
MO Center= 2.0D-01, -8.2D-02, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 5.059243 10 C dyy 409 -4.979606 17 H s
169 4.024300 7 C s 126 -3.712153 5 C dzz
248 3.363688 10 C s 103 -2.874038 5 C s
125 -2.868902 5 C dyz 111 -2.852543 5 C s
123 -2.849716 5 C dxz 42 2.496455 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.115127D+00
MO Center= -5.2D-01, 4.4D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.178658 15 H s 223 6.431767 9 C s
132 -6.340314 6 C s 182 5.737927 7 C dyy
281 5.535644 11 N s 399 -5.556742 16 H s
152 -5.444827 6 C dxz 150 -4.795092 6 C dxx
161 4.818984 7 C s 151 4.691976 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.148552D+00
MO Center= 1.1D+00, -6.4D-02, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.531748 11 N dyz 325 -1.202592 12 O dxy
296 -1.177432 11 N dxy 237 1.168155 9 C dxx
295 1.146897 11 N dxx 339 -1.077705 13 O s
241 1.035263 9 C dyz 310 1.035984 12 O s
209 -1.028211 8 C dxy 267 0.874148 10 C dxy
Vector 249 Occ=0.000000D+00 E= 2.176811D+00
MO Center= 1.5D+00, -6.5D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 1.291858 11 N dxy 326 1.213480 12 O dxz
297 1.122129 11 N dxz 300 -1.092926 11 N dzz
209 -0.952235 8 C dxy 325 0.923247 12 O dxy
241 0.898731 9 C dyz 295 0.844098 11 N dxx
238 -0.807845 9 C dxy 356 0.783736 13 O dyy
Vector 250 Occ=0.000000D+00 E= 2.199031D+00
MO Center= 6.2D-01, -4.9D-01, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.930106 11 N s 285 4.156630 11 N s
295 -3.674017 11 N dxx 89 -3.560637 4 H s
252 3.544577 10 C s 228 -3.276011 9 C px
230 -3.226534 9 C pz 298 -3.241179 11 N dyy
277 -3.205269 11 N s 300 -3.096292 11 N dzz
Vector 251 Occ=0.000000D+00 E= 2.202002D+00
MO Center= 2.8D-01, -1.5D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.107913 2 N s 252 -7.159004 10 C s
111 6.448078 5 C s 409 -5.133408 17 H s
223 5.033613 9 C s 110 4.725538 5 C pz
269 4.503268 10 C dyy 125 -4.135734 5 C dyz
43 -4.084796 2 N s 108 3.602342 5 C px
Vector 252 Occ=0.000000D+00 E= 2.234248D+00
MO Center= -1.1D+00, 3.2D-02, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.757126 3 O s 89 -6.647717 4 H s
39 -6.285363 2 N s 285 -3.912561 11 N s
194 -3.264134 8 C s 70 -3.181251 3 O py
107 3.146431 5 C s 225 3.111772 9 C py
227 3.076625 9 C s 409 -2.961593 17 H s
Vector 253 Occ=0.000000D+00 E= 2.343171D+00
MO Center= -9.0D-01, 2.8D-01, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.775729 3 O s 111 8.216894 5 C s
252 7.705161 10 C s 165 -7.095096 7 C s
389 6.935639 15 H s 399 -6.760545 16 H s
182 6.654997 7 C dyy 72 -5.527297 3 O s
152 -4.715765 6 C dxz 169 -4.548947 7 C s
Vector 254 Occ=0.000000D+00 E= 2.407832D+00
MO Center= -7.5D-01, -5.3D-01, -1.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.592953 5 C s 136 -7.071710 6 C s
227 -7.016144 9 C s 39 6.894870 2 N s
10 -6.776880 1 O s 109 6.177183 5 C py
41 -5.790276 2 N py 165 5.241526 7 C s
154 -4.052127 6 C dyz 399 3.941036 16 H s
Vector 255 Occ=0.000000D+00 E= 2.427688D+00
MO Center= -4.0D-02, -1.0D+00, 2.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.055186 5 C s 10 6.896639 1 O s
339 5.548785 13 O s 169 -4.194110 7 C s
41 3.847698 2 N py 227 -3.804913 9 C s
12 3.237544 1 O py 252 -3.159202 10 C s
43 3.141161 2 N s 284 -3.141466 11 N pz
Vector 256 Occ=0.000000D+00 E= 2.432999D+00
MO Center= 1.2D+00, -6.4D-01, 4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.478907 12 O s 111 6.147357 5 C s
10 4.689582 1 O s 282 -4.712412 11 N px
227 -3.657782 9 C s 311 -3.557078 12 O px
339 -2.966928 13 O s 41 2.634677 2 N py
169 -2.541327 7 C s 252 -2.379346 10 C s
Vector 257 Occ=0.000000D+00 E= 2.498205D+00
MO Center= -3.4D-01, 2.9D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.363589 9 C s 212 3.556929 8 C dyz
136 -3.194212 6 C s 125 -3.029633 5 C dyz
248 -2.887064 10 C s 154 -2.670927 6 C dyz
165 2.574636 7 C s 368 -2.564226 14 O s
227 -2.515893 9 C s 123 2.275982 5 C dxz
Vector 258 Occ=0.000000D+00 E= 2.512167D+00
MO Center= 3.6D-01, 4.6D-01, 7.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.088113 14 O s 136 -5.313523 6 C s
107 4.998058 5 C s 169 -5.007830 7 C s
194 -4.395259 8 C s 389 -4.059327 15 H s
154 -4.007340 6 C dyz 165 3.749867 7 C s
399 3.558643 16 H s 111 3.470073 5 C s
Vector 259 Occ=0.000000D+00 E= 2.520668D+00
MO Center= 2.5D-01, -4.9D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.563803 11 N s 223 -6.834084 9 C s
111 -5.209306 5 C s 310 5.175010 12 O s
339 5.153019 13 O s 136 5.047653 6 C s
169 4.972846 7 C s 368 4.491307 14 O s
165 -4.368655 7 C s 230 -4.132151 9 C pz
Vector 260 Occ=0.000000D+00 E= 2.535350D+00
MO Center= 1.6D-01, 3.1D-01, 5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.097974 13 O s 310 -3.016969 12 O s
282 2.768833 11 N px 165 -2.332266 7 C s
169 2.339064 7 C s 284 -2.272089 11 N pz
368 1.825116 14 O s 111 -1.754944 5 C s
197 -1.677327 8 C pz 342 -1.667356 13 O pz
Vector 261 Occ=0.000000D+00 E= 2.539469D+00
MO Center= 1.5D-01, 9.4D-01, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.198364 7 C s 165 7.112418 7 C s
368 -6.680142 14 O s 197 5.154946 8 C pz
281 4.800027 11 N s 111 4.561992 5 C s
223 3.720630 9 C s 136 -3.657291 6 C s
182 -3.613868 7 C dyy 210 3.561955 8 C dxz
Vector 262 Occ=0.000000D+00 E= 2.576428D+00
MO Center= 4.3D-01, -2.6D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.756290 11 N s 368 -5.707166 14 O s
409 4.006251 17 H s 230 -3.935602 9 C pz
223 3.844716 9 C s 228 -3.665168 9 C px
190 3.508256 8 C s 339 3.361446 13 O s
269 -3.213779 10 C dyy 197 2.991228 8 C pz
Vector 263 Occ=0.000000D+00 E= 2.590168D+00
MO Center= 6.0D-01, -7.9D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.004586 5 C s 223 -8.108597 9 C s
252 7.493486 10 C s 285 -6.407454 11 N s
169 -5.175484 7 C s 269 -4.525601 10 C dyy
409 4.168959 17 H s 39 -3.546750 2 N s
123 3.555670 5 C dxz 248 -3.380364 10 C s
Vector 264 Occ=0.000000D+00 E= 2.652806D+00
MO Center= -1.7D+00, 1.4D-01, -2.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.376649 3 O s 136 -7.190904 6 C s
43 7.052737 2 N s 39 6.316604 2 N s
165 6.085465 7 C s 227 6.047217 9 C s
223 5.676525 9 C s 399 5.132365 16 H s
182 -4.487107 7 C dyy 252 -3.694013 10 C s
Vector 265 Occ=0.000000D+00 E= 2.700925D+00
MO Center= -7.0D-01, 1.3D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.832314 7 C px 104 -0.708641 5 C px
164 -0.627824 7 C pz 158 -0.618921 7 C px
133 0.589325 6 C px 106 0.539094 5 C pz
100 0.494632 5 C px 160 0.465914 7 C pz
135 -0.454069 6 C pz 129 -0.447253 6 C px
Vector 266 Occ=0.000000D+00 E= 2.730482D+00
MO Center= -6.5D-01, 6.3D-01, -5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.889933 6 C px 314 0.830448 12 O s
310 0.758792 12 O s 249 -0.726656 10 C px
135 -0.671204 6 C pz 129 -0.627199 6 C px
339 -0.610531 13 O s 282 -0.581121 11 N px
104 0.564511 5 C px 251 0.554429 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.774549D+00
MO Center= 7.7D-02, 3.5D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.937746 8 C px 343 0.713507 13 O s
193 -0.707840 8 C pz 104 -0.676166 5 C px
187 -0.629439 8 C px 112 0.610374 5 C px
220 0.607441 9 C px 249 -0.586873 10 C px
257 -0.512406 10 C px 228 0.506519 9 C px
Vector 268 Occ=0.000000D+00 E= 2.826949D+00
MO Center= 3.7D-01, 4.2D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.691044 12 O s 343 -1.343277 13 O s
286 -1.312995 11 N px 288 1.078239 11 N pz
220 -0.893258 9 C px 39 -0.794715 2 N s
191 0.756054 8 C px 287 -0.686422 11 N py
222 0.672115 9 C pz 339 0.670109 13 O s
Vector 269 Occ=0.000000D+00 E= 2.841369D+00
MO Center= -8.1D-01, 9.6D-01, -5.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.539906 2 N s 227 -6.085436 9 C s
389 -4.741769 15 H s 111 4.148015 5 C s
110 3.779664 5 C pz 136 -3.268350 6 C s
223 -3.231184 9 C s 196 -2.883816 8 C py
194 2.805227 8 C s 200 -2.753919 8 C py
Vector 270 Occ=0.000000D+00 E= 2.904210D+00
MO Center= -8.0D-02, 2.0D-01, 3.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.493324 10 C s 227 7.415840 9 C s
223 -5.476988 9 C s 254 5.314951 10 C py
14 -4.995548 1 O s 409 4.376954 17 H s
169 -4.304213 7 C s 165 4.188991 7 C s
200 4.175539 8 C py 45 -3.690565 2 N py
Vector 271 Occ=0.000000D+00 E= 2.914556D+00
MO Center= -5.7D-01, 1.1D+00, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.639639 7 C s 252 7.035943 10 C s
39 -5.695623 2 N s 111 -4.365165 5 C s
110 -4.120307 5 C pz 399 3.902066 16 H s
254 3.498342 10 C py 167 -3.024189 7 C py
227 -2.893028 9 C s 72 -2.732600 3 O s
Vector 272 Occ=0.000000D+00 E= 2.977419D+00
MO Center= -2.4D-01, 5.3D-01, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.000314 12 O s 339 0.999893 13 O s
282 0.913255 11 N px 343 0.766482 13 O s
284 -0.695198 11 N pz 220 -0.609832 9 C px
314 -0.608058 12 O s 133 0.598125 6 C px
162 -0.599677 7 C px 249 0.588116 10 C px
Vector 273 Occ=0.000000D+00 E= 2.983973D+00
MO Center= -3.8D-01, 8.4D-01, -4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.428801 12 O s 111 0.738599 5 C s
227 -0.695991 9 C s 285 -0.684757 11 N s
343 -0.632104 13 O s 288 0.568496 11 N pz
282 -0.534079 11 N px 286 -0.527790 11 N px
287 -0.466223 11 N py 145 0.458548 6 C dxy
Vector 274 Occ=0.000000D+00 E= 3.053358D+00
MO Center= -3.1D-01, 6.7D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.519449 2 N s 72 -4.560510 3 O s
68 4.533341 3 O s 169 4.154254 7 C s
111 -4.047580 5 C s 165 -3.713931 7 C s
136 2.597666 6 C s 310 -2.033141 12 O s
14 -1.973313 1 O s 339 -1.934272 13 O s
Vector 275 Occ=0.000000D+00 E= 3.071914D+00
MO Center= -1.6D-01, 7.7D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.148155 13 O s 314 -1.502064 12 O s
286 1.192811 11 N px 339 -1.188272 13 O s
111 1.009328 5 C s 310 0.842920 12 O s
288 -0.800996 11 N pz 220 0.702220 9 C px
224 -0.616938 9 C px 222 -0.590120 9 C pz
Vector 276 Occ=0.000000D+00 E= 3.105860D+00
MO Center= -5.4D-01, 3.4D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.180732 2 N s 72 -4.914053 3 O s
68 4.392072 3 O s 14 -4.339061 1 O s
111 -3.981986 5 C s 368 3.400207 14 O s
10 3.134841 1 O s 107 3.133830 5 C s
285 -3.125302 11 N s 194 2.544272 8 C s
Vector 277 Occ=0.000000D+00 E= 3.135491D+00
MO Center= -4.3D-01, -1.1D+00, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.846179 1 O s 227 -11.113191 9 C s
10 -10.165058 1 O s 45 6.928019 2 N py
43 -6.848811 2 N s 72 -6.670522 3 O s
68 5.302105 3 O s 111 5.305179 5 C s
169 5.298197 7 C s 200 -5.009171 8 C py
Vector 278 Occ=0.000000D+00 E= 3.142851D+00
MO Center= 9.1D-02, -6.8D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.050105 5 C s 227 -8.988915 9 C s
72 8.186124 3 O s 68 -7.043461 3 O s
339 -6.830937 13 O s 285 -6.781236 11 N s
343 6.571584 13 O s 14 -6.459460 1 O s
169 -5.267423 7 C s 10 4.922508 1 O s
Vector 279 Occ=0.000000D+00 E= 3.145824D+00
MO Center= 2.1D+00, -9.4D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.434866 12 O s 343 -10.497722 13 O s
310 -9.718200 12 O s 339 7.452338 13 O s
286 -6.283562 11 N px 288 4.363377 11 N pz
287 -2.848247 11 N py 324 2.453863 12 O dxx
327 2.423620 12 O dyy 329 2.414232 12 O dzz
Vector 280 Occ=0.000000D+00 E= 3.176058D+00
MO Center= 5.0D-01, 1.4D+00, 1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.025606 14 O s 252 13.830924 10 C s
165 -13.421878 7 C s 223 -12.665200 9 C s
136 9.585393 6 C s 197 -7.128099 8 C pz
107 -6.843389 5 C s 194 6.785623 8 C s
254 5.462428 10 C py 111 5.315416 5 C s
Vector 281 Occ=0.000000D+00 E= 3.199664D+00
MO Center= -3.2D-01, 7.3D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.292887 9 C s 43 5.371469 2 N s
136 -4.521176 6 C s 72 -3.755094 3 O s
111 -3.206810 5 C s 169 2.842697 7 C s
254 -2.424190 10 C py 165 -2.306391 7 C s
110 2.212434 5 C pz 39 2.067940 2 N s
Vector 282 Occ=0.000000D+00 E= 3.207012D+00
MO Center= -1.5D-01, 2.0D-01, -8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.689720 13 O s 310 1.563080 12 O s
343 0.896664 13 O s 261 0.768056 10 C dxy
314 -0.770115 12 O s 252 -0.758407 10 C s
282 -0.709661 11 N px 267 -0.605525 10 C dxy
226 -0.554435 9 C pz 165 0.472996 7 C s
Vector 283 Occ=0.000000D+00 E= 3.225283D+00
MO Center= -3.7D-01, 2.2D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.404009 1 O s 169 -5.171004 7 C s
111 4.721641 5 C s 43 -3.743200 2 N s
10 -3.696082 1 O s 45 3.269859 2 N py
223 -2.640880 9 C s 230 2.642952 9 C pz
227 2.596290 9 C s 368 2.592841 14 O s
Vector 284 Occ=0.000000D+00 E= 3.231197D+00
MO Center= -8.0D-02, 4.7D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.479956 2 N s 111 -5.451849 5 C s
285 5.255150 11 N s 252 -4.692335 10 C s
368 4.411324 14 O s 223 -4.235357 9 C s
169 4.028806 7 C s 14 -3.753992 1 O s
39 3.178257 2 N s 194 2.972219 8 C s
Vector 285 Occ=0.000000D+00 E= 3.233849D+00
MO Center= -1.5D-01, 4.7D-01, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.449908 5 C s 43 -5.185062 2 N s
169 -4.214821 7 C s 285 -4.192822 11 N s
223 3.654670 9 C s 368 -3.588147 14 O s
14 3.240956 1 O s 252 3.246608 10 C s
310 -3.050184 12 O s 10 -2.592510 1 O s
Vector 286 Occ=0.000000D+00 E= 3.252955D+00
MO Center= -5.8D-01, 5.3D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.559649 5 C s 227 -8.085430 9 C s
169 -7.438930 7 C s 43 -5.836326 2 N s
72 4.936126 3 O s 142 4.817465 6 C py
194 4.836382 8 C s 68 -4.751946 3 O s
39 3.754948 2 N s 172 3.377998 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.277429D+00
MO Center= -3.4D-01, 9.8D-01, 9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.310463 14 O s 136 1.870670 6 C s
223 -1.759167 9 C s 165 -1.681825 7 C s
39 1.540953 2 N s 197 -1.419527 8 C pz
43 -1.323412 2 N s 167 1.260897 7 C py
252 1.247691 10 C s 310 1.081640 12 O s
Vector 288 Occ=0.000000D+00 E= 3.278221D+00
MO Center= -4.1D-01, 8.0D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.455404 14 O s 136 3.949541 6 C s
223 -3.626628 9 C s 165 -3.602296 7 C s
39 3.286736 2 N s 252 2.925339 10 C s
43 -2.874449 2 N s 197 -2.787954 8 C pz
167 2.625774 7 C py 72 2.261940 3 O s
Vector 289 Occ=0.000000D+00 E= 3.339462D+00
MO Center= -1.3D-01, 5.6D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.769492 6 C s 227 8.800658 9 C s
169 -7.833582 7 C s 252 -6.892855 10 C s
109 -4.946942 5 C py 200 4.461893 8 C py
229 4.177216 9 C py 167 4.136419 7 C py
138 -4.103887 6 C py 254 -3.800428 10 C py
Vector 290 Occ=0.000000D+00 E= 3.358054D+00
MO Center= -1.2D-01, 5.7D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.901048 5 C s 194 -6.226657 8 C s
136 -5.929782 6 C s 252 -5.630251 10 C s
223 4.579215 9 C s 165 4.283016 7 C s
254 -3.685298 10 C py 197 2.972491 8 C pz
167 -2.866122 7 C py 285 2.703930 11 N s
Vector 291 Occ=0.000000D+00 E= 3.358516D+00
MO Center= -9.4D-02, 5.4D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 10.217691 5 C s 136 -7.073179 6 C s
194 -7.070151 8 C s 252 -6.178903 10 C s
165 5.012831 7 C s 223 4.984245 9 C s
254 -3.721826 10 C py 167 -3.352009 7 C py
285 3.221443 11 N s 197 2.877315 8 C pz
Vector 292 Occ=0.000000D+00 E= 3.391281D+00
MO Center= -3.9D-01, 6.4D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 6.440580 5 C s 227 -6.122232 9 C s
111 5.266928 5 C s 252 -5.170213 10 C s
165 4.846441 7 C s 109 -4.246474 5 C py
43 -3.914052 2 N s 108 3.280454 5 C px
255 3.252850 10 C pz 253 3.119435 10 C px
Vector 293 Occ=0.000000D+00 E= 3.406970D+00
MO Center= -8.4D-02, 7.6D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.140331 8 C s 136 5.284551 6 C s
227 4.447738 9 C s 107 -3.674502 5 C s
109 -3.644086 5 C py 165 -3.467816 7 C s
138 -3.035550 6 C py 111 -2.968601 5 C s
230 2.678641 9 C pz 399 -2.476335 16 H s
Vector 294 Occ=0.000000D+00 E= 3.411678D+00
MO Center= -1.1D-01, 9.1D-01, 3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.698405 13 O s 310 1.577316 12 O s
194 1.247920 8 C s 136 0.823482 6 C s
282 -0.752507 11 N px 213 -0.744441 8 C dzz
122 -0.727902 5 C dxy 284 0.706025 11 N pz
209 -0.689242 8 C dxy 206 -0.681497 8 C dyz
Vector 295 Occ=0.000000D+00 E= 3.418495D+00
MO Center= -1.7D-01, 4.2D-01, 7.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.155736 12 O s 339 -2.052062 13 O s
314 -1.046743 12 O s 282 -1.032305 11 N px
343 0.962659 13 O s 209 -0.847333 8 C dxy
194 0.842135 8 C s 136 0.837447 6 C s
284 0.811764 11 N pz 238 -0.799093 9 C dxy
Vector 296 Occ=0.000000D+00 E= 3.429649D+00
MO Center= -4.5D-01, 9.3D-01, -8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.175810 7 C s 223 4.557257 9 C s
252 -4.569900 10 C s 194 -4.396561 8 C s
136 -4.344757 6 C s 167 -3.767858 7 C py
139 -3.326981 6 C pz 197 3.321910 8 C pz
39 2.892284 2 N s 110 2.459782 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.484992D+00
MO Center= -8.0D-02, 7.3D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.100730 6 C s 165 -7.912078 7 C s
107 -7.693898 5 C s 223 -7.278669 9 C s
252 6.987466 10 C s 111 -5.557732 5 C s
109 -5.229154 5 C py 254 4.464332 10 C py
43 -4.409200 2 N s 110 -3.920662 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.488114D+00
MO Center= -2.0D-01, 5.3D-01, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.018442 6 C s 310 -1.462302 12 O s
339 1.394365 13 O s 223 -1.193087 9 C s
165 -1.074004 7 C s 107 -1.035597 5 C s
241 1.020353 9 C dyz 109 -0.921096 5 C py
169 0.879890 7 C s 252 0.858090 10 C s
Vector 299 Occ=0.000000D+00 E= 3.499061D+00
MO Center= -4.0D-01, 6.7D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.189399 12 O s 339 -2.097591 13 O s
282 -1.455436 11 N px 154 -1.017984 6 C dyz
284 1.021314 11 N pz 314 -1.021661 12 O s
343 0.887048 13 O s 122 0.849583 5 C dxy
123 0.723332 5 C dxz 151 0.696225 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.512739D+00
MO Center= -4.6D-01, 5.7D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.873708 7 C s 227 -7.815345 9 C s
200 -4.420971 8 C py 229 -4.288884 9 C py
136 3.982013 6 C s 41 3.418124 2 N py
224 3.344213 9 C px 125 3.224709 5 C dyz
226 3.196058 9 C pz 154 3.124773 6 C dyz
Vector 301 Occ=0.000000D+00 E= 3.553674D+00
MO Center= -2.5D-01, 4.6D-01, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -8.189349 9 C s 194 7.832633 8 C s
165 -6.002911 7 C s 43 -4.217458 2 N s
252 4.164481 10 C s 197 -3.121953 8 C pz
255 2.900110 10 C pz 389 2.664661 15 H s
227 -2.621118 9 C s 107 2.569323 5 C s
Vector 302 Occ=0.000000D+00 E= 3.569560D+00
MO Center= -1.3D-02, 2.6D-02, 8.6D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.244337 12 O s 343 -1.187777 13 O s
241 1.036535 9 C dyz 237 0.994126 9 C dxx
267 0.941185 10 C dxy 213 0.757514 8 C dzz
242 -0.710980 9 C dzz 231 -0.684463 9 C dxx
209 -0.675666 8 C dxy 235 -0.667709 9 C dyz
Vector 303 Occ=0.000000D+00 E= 3.579477D+00
MO Center= -1.5D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.941065 10 C s 223 -8.621035 9 C s
107 -8.292554 5 C s 136 5.377679 6 C s
194 5.343904 8 C s 165 -4.779692 7 C s
196 -4.297653 8 C py 254 4.092696 10 C py
169 4.066894 7 C s 399 -3.625341 16 H s
Vector 304 Occ=0.000000D+00 E= 3.608262D+00
MO Center= -2.4D+00, -2.7D-01, -3.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.899998 4 H px 94 -0.680180 4 H pz
95 -0.520288 4 H px 228 0.415623 9 C px
97 0.394397 4 H pz 93 0.379616 4 H py
230 -0.312024 9 C pz 286 -0.298183 11 N px
199 -0.289146 8 C px 267 -0.268969 10 C dxy
Vector 305 Occ=0.000000D+00 E= 3.614532D+00
MO Center= -2.4D-01, 5.4D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.079095 8 C s 266 -0.988140 10 C dxx
238 -0.929792 9 C dxy 125 -0.915839 5 C dyz
184 -0.880742 7 C dzz 242 0.866578 9 C dzz
225 -0.858265 9 C py 209 -0.796933 8 C dxy
212 0.788424 8 C dyz 151 0.776804 6 C dxy
Vector 306 Occ=0.000000D+00 E= 3.622586D+00
MO Center= 1.8D-01, 2.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.594899 8 C s 225 -6.410898 9 C py
165 -4.808757 7 C s 223 -4.621133 9 C s
196 -3.808699 8 C py 136 3.558091 6 C s
197 -3.104989 8 C pz 254 2.952534 10 C py
409 2.922482 17 H s 248 -2.768151 10 C s
Vector 307 Occ=0.000000D+00 E= 3.668736D+00
MO Center= -2.0D-01, 3.8D-01, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.910894 11 N s 111 -4.329785 5 C s
223 -3.186451 9 C s 252 2.970563 10 C s
110 -2.805866 5 C pz 107 -2.570324 5 C s
138 -2.506715 6 C py 270 -2.393842 10 C dyz
219 2.327817 9 C s 225 2.145574 9 C py
Vector 308 Occ=0.000000D+00 E= 3.710852D+00
MO Center= -1.1D+00, -3.2D-01, -1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.151788 2 N px 112 -1.069869 5 C px
38 -0.871960 2 N pz 32 -0.841539 2 N px
114 0.843548 5 C pz 339 0.827515 13 O s
267 -0.822219 10 C dxy 343 -0.814611 13 O s
44 0.787425 2 N px 286 -0.736338 11 N px
Vector 309 Occ=0.000000D+00 E= 3.744180D+00
MO Center= -5.2D-01, 6.5D-01, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.451397 10 C s 125 -2.886741 5 C dyz
138 -2.773480 6 C py 41 -2.479269 2 N py
165 -2.309461 7 C s 107 -2.291711 5 C s
180 2.218130 7 C dxy 197 -2.165947 8 C pz
270 2.061095 10 C dyz 110 -2.010454 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.804409D+00
MO Center= -2.8D-01, 6.7D-01, -6.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.010836 8 C s 223 17.471982 9 C s
107 17.352612 5 C s 136 -14.806377 6 C s
165 14.347720 7 C s 252 -14.034784 10 C s
167 -6.651434 7 C py 154 6.254346 6 C dyz
254 -6.124624 10 C py 197 5.995843 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.833665D+00
MO Center= -1.3D+00, 2.1D-01, -1.7D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 7.680240 7 C s 252 -7.418393 10 C s
136 -5.826578 6 C s 43 5.107246 2 N s
223 5.018944 9 C s 39 3.784736 2 N s
72 -2.992847 3 O s 194 -2.954758 8 C s
226 -2.919287 9 C pz 14 -2.748611 1 O s
Vector 312 Occ=0.000000D+00 E= 3.843114D+00
MO Center= -1.3D+00, 2.2D+00, -5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.679973 15 H px 395 -0.578785 15 H px
402 0.551473 16 H px 394 -0.501974 15 H pz
397 0.442799 15 H pz 405 -0.443781 16 H px
404 -0.419540 16 H pz 150 -0.401849 6 C dxx
310 -0.392848 12 O s 339 0.394678 13 O s
Vector 313 Occ=0.000000D+00 E= 3.865883D+00
MO Center= 2.2D-01, -1.3D+00, -4.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.856670 17 H px 415 -0.792810 17 H px
314 -0.696772 12 O s 267 -0.687329 10 C dxy
414 -0.645251 17 H pz 339 0.609711 13 O s
417 0.592344 17 H pz 261 0.578669 10 C dxy
286 0.571118 11 N px 228 -0.561211 9 C px
Vector 314 Occ=0.000000D+00 E= 3.897219D+00
MO Center= -1.0D+00, 2.2D+00, -1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.696119 12 O s 343 -0.688995 13 O s
402 -0.668020 16 H px 405 0.617113 16 H px
392 0.557840 15 H px 395 -0.529784 15 H px
404 0.510870 16 H pz 180 -0.489747 7 C dxy
407 -0.478032 16 H pz 286 -0.460854 11 N px
Vector 315 Occ=0.000000D+00 E= 3.900855D+00
MO Center= -4.8D-01, 4.9D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.759412 7 C s 252 -6.477714 10 C s
194 -5.779508 8 C s 223 5.685370 9 C s
136 -5.232531 6 C s 107 5.140834 5 C s
254 -2.786024 10 C py 285 2.346868 11 N s
226 -2.204793 9 C pz 210 -2.045598 8 C dxz
Vector 316 Occ=0.000000D+00 E= 3.922179D+00
MO Center= -2.7D-01, 2.9D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.910458 10 C s 169 3.936891 7 C s
223 -3.784336 9 C s 136 -3.665586 6 C s
269 -3.527363 10 C dyy 409 3.300884 17 H s
109 3.044640 5 C py 248 -2.936611 10 C s
41 -2.884681 2 N py 132 2.822411 6 C s
Vector 317 Occ=0.000000D+00 E= 3.954074D+00
MO Center= -5.7D-01, 6.9D-01, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.868358 6 C s 223 -4.502344 9 C s
389 4.271316 15 H s 132 -3.197964 6 C s
43 -3.055432 2 N s 154 2.788645 6 C dyz
151 2.749109 6 C dxy 125 2.404713 5 C dyz
150 -2.222518 6 C dxx 165 -2.106421 7 C s
Vector 318 Occ=0.000000D+00 E= 3.982816D+00
MO Center= -7.3D-01, -2.1D-02, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -4.068249 7 C s 136 -3.961988 6 C s
111 3.778955 5 C s 43 -3.387441 2 N s
165 3.360584 7 C s 399 2.517766 16 H s
182 -2.181515 7 C dyy 161 -2.083692 7 C s
107 2.052165 5 C s 125 1.848417 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.019190D+00
MO Center= -4.2D-01, 1.5D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.317801 10 C s 107 8.817592 5 C s
136 -7.680227 6 C s 165 5.948614 7 C s
223 5.240196 9 C s 227 4.177174 9 C s
226 -4.034234 9 C pz 111 -3.503660 5 C s
248 3.288495 10 C s 103 -3.230126 5 C s
Vector 320 Occ=0.000000D+00 E= 4.028184D+00
MO Center= -5.1D-01, 7.0D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 10.524379 7 C s 136 -9.326010 6 C s
194 -6.627214 8 C s 107 6.081570 5 C s
182 -5.043661 7 C dyy 223 4.932274 9 C s
399 4.946101 16 H s 161 -4.416037 7 C s
389 -4.106966 15 H s 132 3.849955 6 C s
Vector 321 Occ=0.000000D+00 E= 4.068241D+00
MO Center= -9.5D-01, 6.8D-02, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.901662 5 C s 252 -2.678431 10 C s
111 -2.230822 5 C s 136 -2.092229 6 C s
255 2.056173 10 C pz 126 -1.756399 5 C dzz
253 1.712236 10 C px 90 1.626337 4 H s
114 -1.562510 5 C pz 10 1.550882 1 O s
Vector 322 Occ=0.000000D+00 E= 4.091741D+00
MO Center= -4.9D-02, 4.7D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.679157 10 C s 269 -4.059529 10 C dyy
248 -3.733501 10 C s 409 3.520740 17 H s
111 2.675225 5 C s 161 2.636059 7 C s
132 -2.394786 6 C s 169 -2.372755 7 C s
194 2.252970 8 C s 239 2.190011 9 C dxz
Vector 323 Occ=0.000000D+00 E= 4.117064D+00
MO Center= -5.7D-01, 3.0D-01, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.562203 7 C s 39 4.532645 2 N s
136 -4.502946 6 C s 194 -4.391248 8 C s
248 3.798629 10 C s 132 3.525800 6 C s
409 -3.458360 17 H s 190 3.416371 8 C s
103 -3.137925 5 C s 161 -3.111076 7 C s
Vector 324 Occ=0.000000D+00 E= 4.166895D+00
MO Center= 7.2D-02, 2.9D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.488991 9 C s 252 -5.027527 10 C s
165 -4.370589 7 C s 227 -4.338642 9 C s
154 -3.797522 6 C dyz 389 -3.493342 15 H s
169 3.467415 7 C s 399 3.324022 16 H s
136 3.267892 6 C s 151 -3.082331 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.193772D+00
MO Center= 8.1D-02, 4.1D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -4.032314 7 C s 168 3.816372 7 C pz
107 3.767809 5 C s 139 3.629990 6 C pz
196 -3.185345 8 C py 138 3.044374 6 C py
109 2.841792 5 C py 166 2.453718 7 C px
108 -2.342933 5 C px 39 -2.123186 2 N s
Vector 326 Occ=0.000000D+00 E= 4.194934D+00
MO Center= 4.6D-01, 8.5D-02, 6.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.076172 7 C s 168 -3.560925 7 C pz
139 -3.296609 6 C pz 107 -2.905380 5 C s
196 2.831737 8 C py 138 -2.548241 6 C py
109 -2.426656 5 C py 108 2.206202 5 C px
136 -2.092027 6 C s 166 -2.042836 7 C px
Vector 327 Occ=0.000000D+00 E= 4.232159D+00
MO Center= -1.0D+00, 1.2D+00, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.065995 5 C s 169 -5.834775 7 C s
136 5.124626 6 C s 107 -4.250218 5 C s
125 -3.808257 5 C dyz 122 -3.358181 5 C dxy
109 -3.068941 5 C py 154 -2.690329 6 C dyz
399 -2.499723 16 H s 138 -2.216072 6 C py
Vector 328 Occ=0.000000D+00 E= 4.350728D+00
MO Center= -3.8D-01, -3.5D-01, -7.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -5.940741 10 C pz 109 5.781562 5 C py
225 -4.976369 9 C py 138 4.932463 6 C py
253 -4.873465 10 C px 226 -4.820802 9 C pz
169 4.490426 7 C s 139 4.303540 6 C pz
168 4.304287 7 C pz 196 -4.079083 8 C py
Vector 329 Occ=0.000000D+00 E= 4.365492D+00
MO Center= -7.2D-02, 6.3D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.454127 9 C dyz 223 -6.715236 9 C s
194 6.389522 8 C s 132 -5.066605 6 C s
209 5.061731 8 C dxy 268 -4.958583 10 C dxz
252 4.718723 10 C s 136 4.599953 6 C s
122 -4.558391 5 C dxy 181 4.562070 7 C dxz
Vector 330 Occ=0.000000D+00 E= 4.468620D+00
MO Center= -3.6D-01, 6.1D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.851653 10 C s 409 -4.093188 17 H s
389 3.669608 15 H s 165 -3.093811 7 C s
269 2.849481 10 C dyy 107 -2.801291 5 C s
194 2.706339 8 C s 111 -2.516847 5 C s
227 2.480556 9 C s 241 2.460683 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.592287D+00
MO Center= 1.1D-01, 3.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.473714 16 H s 389 4.280066 15 H s
182 3.607538 7 C dyy 107 -2.999316 5 C s
151 2.941019 6 C dxy 152 -2.930629 6 C dxz
165 2.755188 7 C s 111 -2.541804 5 C s
252 -2.515444 10 C s 154 2.460549 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.692911D+00
MO Center= 5.0D-01, -8.7D-02, 6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.427836 5 C s 409 -3.341269 17 H s
269 3.041642 10 C dyy 227 -2.758962 9 C s
239 -2.070269 9 C dxz 285 2.037510 11 N s
103 -1.976333 5 C s 241 1.774644 9 C dyz
126 -1.631803 5 C dzz 252 1.561153 10 C s
Vector 333 Occ=0.000000D+00 E= 4.705074D+00
MO Center= 9.1D-01, -3.5D-01, 9.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.424129 5 C s 227 -2.058718 9 C s
409 -1.881897 17 H s 269 1.788377 10 C dyy
169 -1.748063 7 C s 103 -1.361982 5 C s
296 -1.335536 11 N dxy 252 1.296028 10 C s
238 1.242475 9 C dxy 223 -1.232768 9 C s
Vector 334 Occ=0.000000D+00 E= 4.720082D+00
MO Center= -1.4D+00, -4.4D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.908405 2 N dxx 51 0.907954 2 N dyz
57 -0.797209 2 N dyz 53 -0.758456 2 N dxx
52 -0.592411 2 N dzz 122 -0.561617 5 C dxy
125 0.469271 5 C dyz 58 0.465003 2 N dzz
69 -0.455502 3 O px 48 -0.381468 2 N dxy
Vector 335 Occ=0.000000D+00 E= 4.727200D+00
MO Center= 1.1D+00, -6.7D-01, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.247099 11 N s 223 4.466502 9 C s
252 -3.569331 10 C s 194 -3.137371 8 C s
241 2.940522 9 C dyz 111 -2.908619 5 C s
224 -2.611537 9 C px 107 2.590034 5 C s
39 -2.546936 2 N s 225 2.248723 9 C py
Vector 336 Occ=0.000000D+00 E= 4.749661D+00
MO Center= -1.0D+00, -3.0D-01, -1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.973148 2 N s 103 3.381736 5 C s
248 -3.128834 10 C s 123 3.083624 5 C dxz
39 -2.954994 2 N s 126 2.885373 5 C dzz
409 2.892514 17 H s 132 -2.856921 6 C s
269 -2.821138 10 C dyy 194 2.745160 8 C s
Vector 337 Occ=0.000000D+00 E= 4.753351D+00
MO Center= -1.4D+00, -4.8D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.176294 2 N dxy 48 1.162513 2 N dxy
55 -0.852011 2 N dxz 49 0.776441 2 N dxz
126 0.777128 5 C dzz 52 -0.615753 2 N dzz
56 -0.609679 2 N dyy 50 0.522719 2 N dyy
58 0.509930 2 N dzz 51 -0.483807 2 N dyz
Vector 338 Occ=0.000000D+00 E= 4.810557D+00
MO Center= -2.0D+00, -8.0D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.021880 3 O px 61 -0.825665 3 O px
67 -0.766439 3 O pz 63 0.619503 3 O pz
69 -0.618867 3 O px 71 0.473911 3 O pz
66 0.429850 3 O py 52 0.413273 2 N dzz
58 -0.384918 2 N dzz 122 0.376765 5 C dxy
Vector 339 Occ=0.000000D+00 E= 4.819600D+00
MO Center= 2.3D-01, 9.6D-01, 8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -3.870174 9 C s 223 3.720197 9 C s
252 -3.074594 10 C s 111 3.054197 5 C s
200 -2.670302 8 C py 165 2.377540 7 C s
241 -2.066646 9 C dyz 239 2.041636 9 C dxz
238 -1.804869 9 C dxy 172 1.746543 7 C pz
Vector 340 Occ=0.000000D+00 E= 4.848362D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.316093 12 O s 343 -1.269977 13 O s
295 1.021954 11 N dxx 299 0.978544 11 N dyz
286 -0.965728 11 N px 288 0.738810 11 N pz
340 0.736389 13 O px 289 -0.653948 11 N dxx
293 -0.642975 11 N dyz 228 0.621807 9 C px
Vector 341 Occ=0.000000D+00 E= 4.852655D+00
MO Center= 1.6D+00, -8.9D-01, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.355309 10 C s 226 2.270568 9 C pz
223 -1.853359 9 C s 169 -1.834577 7 C s
107 -1.685307 5 C s 194 -1.679453 8 C s
225 1.642430 9 C py 227 1.579744 9 C s
110 -1.440275 5 C pz 254 1.415897 10 C py
Vector 342 Occ=0.000000D+00 E= 4.857726D+00
MO Center= -1.1D+00, -1.5D+00, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.082838 1 O px 3 -0.876184 1 O px
9 -0.817595 1 O pz 11 -0.773255 1 O px
5 0.661593 1 O pz 13 0.581750 1 O pz
44 -0.563224 2 N px 15 0.471420 1 O px
8 0.455460 1 O py 46 0.398536 2 N pz
Vector 343 Occ=0.000000D+00 E= 4.883031D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.317973 9 C s 308 0.819132 12 O py
337 -0.801420 13 O py 200 0.664238 8 C py
304 -0.665793 12 O py 338 -0.660724 13 O pz
333 0.656520 13 O py 169 -0.651984 7 C s
230 0.652847 9 C pz 309 0.632784 12 O pz
Vector 344 Occ=0.000000D+00 E= 4.934825D+00
MO Center= -4.4D-01, -8.2D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.670129 5 C s 227 -4.880667 9 C s
142 2.486486 6 C py 269 -1.901102 10 C dyy
172 1.880625 7 C pz 200 -1.711941 8 C py
409 1.570949 17 H s 170 1.549811 7 C px
241 -1.361763 9 C dyz 229 -1.336570 9 C py
Vector 345 Occ=0.000000D+00 E= 4.951546D+00
MO Center= 1.2D+00, -1.0D+00, 1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.275656 8 C s 252 -1.808501 10 C s
259 -1.767555 10 C pz 230 1.735169 9 C pz
225 -1.624949 9 C py 226 -1.476054 9 C pz
258 -1.313930 10 C py 409 -1.273129 17 H s
45 1.166692 2 N py 269 1.074878 10 C dyy
Vector 346 Occ=0.000000D+00 E= 4.958575D+00
MO Center= 9.5D-01, 1.5D+00, 2.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -1.260366 9 C px 343 1.206034 13 O s
199 1.193314 8 C px 365 -1.188296 14 O px
314 -1.001584 12 O s 286 0.954923 11 N px
361 0.939803 14 O px 367 0.885141 14 O pz
369 0.853537 14 O px 201 -0.738561 8 C pz
Vector 347 Occ=0.000000D+00 E= 4.975617D+00
MO Center= -2.6D-01, -8.5D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.812570 6 C s 111 2.768023 5 C s
45 -1.999067 2 N py 169 -1.966182 7 C s
194 1.938178 8 C s 14 -1.879452 1 O s
68 -1.706043 3 O s 165 -1.642794 7 C s
72 1.556260 3 O s 252 -1.521245 10 C s
Vector 348 Occ=0.000000D+00 E= 5.007302D+00
MO Center= 2.2D-02, 2.6D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.316957 7 C s 270 -2.688435 10 C dyz
125 2.553883 5 C dyz 227 -2.471881 9 C s
200 -2.100045 8 C py 151 2.012138 6 C dxy
105 1.985349 5 C py 222 -1.972846 9 C pz
251 -1.768721 10 C pz 154 1.731148 6 C dyz
Vector 349 Occ=0.000000D+00 E= 5.050672D+00
MO Center= 1.0D+00, -3.5D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 7.730343 11 N s 281 -6.060636 11 N s
111 -3.793183 5 C s 169 2.962143 7 C s
252 2.720025 10 C s 343 -2.725445 13 O s
314 -2.696702 12 O s 224 2.446209 9 C px
225 -2.328174 9 C py 230 -2.230296 9 C pz
Vector 350 Occ=0.000000D+00 E= 5.063772D+00
MO Center= -2.4D-01, 1.2D+00, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.397025 11 N s 281 -3.502595 11 N s
252 3.386431 10 C s 223 -3.033228 9 C s
111 -2.763294 5 C s 152 2.518117 6 C dxz
165 -2.194368 7 C s 226 2.184033 9 C pz
224 2.166511 9 C px 107 -2.135975 5 C s
Vector 351 Occ=0.000000D+00 E= 5.107620D+00
MO Center= 1.7D+00, -9.1D-01, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
295 1.523308 11 N dxx 299 1.527561 11 N dyz
339 1.313411 13 O s 310 -1.300231 12 O s
282 1.058123 11 N px 336 1.019274 13 O px
300 -0.916182 11 N dzz 309 -0.778693 12 O pz
284 -0.766421 11 N pz 293 -0.724629 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.193774D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.165263 2 N s 111 -4.446389 5 C s
169 3.180357 7 C s 285 2.595955 11 N s
110 2.577360 5 C pz 125 -2.471928 5 C dyz
72 2.405872 3 O s 55 2.056019 2 N dxz
154 -2.036713 6 C dyz 43 -1.986132 2 N s
Vector 353 Occ=0.000000D+00 E= 5.252085D+00
MO Center= -1.4D+00, -6.0D-01, -2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.190572 2 N s 111 -2.533455 5 C s
122 2.275180 5 C dxy 54 -1.883772 2 N dxy
58 -1.722277 2 N dzz 10 -1.660201 1 O s
169 1.655063 7 C s 42 -1.582607 2 N pz
68 -1.546990 3 O s 107 -1.525876 5 C s
Vector 354 Occ=0.000000D+00 E= 5.324909D+00
MO Center= 5.8D-01, 1.3D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.197386 9 C s 169 -5.038835 7 C s
200 4.130693 8 C py 196 -3.750185 8 C py
225 -3.694796 9 C py 168 2.749962 7 C pz
212 2.548780 8 C dyz 138 2.472550 6 C py
166 2.466908 7 C px 199 -2.316725 8 C px
Vector 355 Occ=0.000000D+00 E= 5.376836D+00
MO Center= -8.9D-01, -2.8D-01, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.065516 2 N s 125 3.432271 5 C dyz
109 2.821789 5 C py 154 2.648505 6 C dyz
110 2.549664 5 C pz 136 -2.493677 6 C s
72 -2.428295 3 O s 252 -2.386035 10 C s
122 2.346058 5 C dxy 225 -2.352944 9 C py
Vector 356 Occ=0.000000D+00 E= 5.452517D+00
MO Center= 1.3D+00, -8.3D-01, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.661174 11 N s 39 3.569857 2 N s
241 2.837053 9 C dyz 297 -2.767030 11 N dxz
219 2.475618 9 C s 296 2.005999 11 N dxy
285 1.933462 11 N s 230 1.791341 9 C pz
240 1.795666 9 C dyy 110 1.782308 5 C pz
Vector 357 Occ=0.000000D+00 E= 5.689532D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.002904 2 N dyz 124 2.604013 5 C dyy
136 2.501542 6 C s 169 2.503433 7 C s
132 -2.474570 6 C s 123 -2.315116 5 C dxz
125 1.766414 5 C dyz 55 -1.744766 2 N dxz
269 1.676268 10 C dyy 41 1.542791 2 N py
Vector 358 Occ=0.000000D+00 E= 5.905958D+00
MO Center= -2.0D+00, -1.1D-03, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -2.284733 5 C dxy 39 2.267455 2 N s
110 2.036403 5 C pz 109 1.922998 5 C py
136 -1.895437 6 C s 42 1.836390 2 N pz
54 1.829315 2 N dxy 125 -1.836928 5 C dyz
67 1.536706 3 O pz 57 1.472090 2 N dyz
Vector 359 Occ=0.000000D+00 E= 6.064020D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.607234 11 N s 223 2.456117 9 C s
252 -2.463663 10 C s 277 2.058295 11 N s
107 1.892220 5 C s 194 -1.613679 8 C s
295 1.558968 11 N dxx 307 1.478896 12 O px
165 1.437550 7 C s 300 1.232770 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.218863D+00
MO Center= 4.7D-01, 1.1D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.172028 5 C s 165 2.891541 7 C s
223 2.698204 9 C s 252 -2.581282 10 C s
212 -2.566163 8 C dyz 169 -2.408640 7 C s
210 -2.335561 8 C dxz 399 -2.295307 16 H s
182 2.275813 7 C dyy 213 -2.086816 8 C dzz
Vector 361 Occ=0.000000D+00 E= 6.244328D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.923506 11 N px 307 1.408499 12 O px
280 -1.388898 11 N pz 343 1.278138 13 O s
314 -1.251709 12 O s 324 -1.189705 12 O dxx
282 1.118407 11 N px 338 -1.079102 13 O pz
357 -1.081214 13 O dyz 279 0.897891 11 N py
Vector 362 Occ=0.000000D+00 E= 6.264083D+00
MO Center= -9.4D-01, -7.8D-01, -1.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.704373 6 C s 223 -2.159413 9 C s
165 -2.025038 7 C s 122 -1.997963 5 C dxy
37 1.958310 2 N py 8 1.912544 1 O py
252 1.854232 10 C s 111 1.757182 5 C s
154 -1.765055 6 C dyz 56 -1.615439 2 N dyy
Vector 363 Occ=0.000000D+00 E= 6.551221D+00
MO Center= -1.3D+00, -1.4D+00, -2.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.893304 1 O dxx 23 -0.756937 1 O dzz
22 0.668089 1 O dyz 24 -0.440760 1 O dxx
80 0.372456 3 O dyz 29 0.368963 1 O dzz
77 -0.364525 3 O dxy 28 -0.333292 1 O dyz
20 0.330445 1 O dxz 76 0.234996 3 O dxx
Vector 364 Occ=0.000000D+00 E= 6.576135D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.038991 13 O dxy 349 0.854295 13 O dxz
321 0.663201 12 O dyy 323 -0.665644 12 O dzz
354 -0.496024 13 O dxy 355 -0.413692 13 O dxz
111 0.356487 5 C s 322 -0.342793 12 O dyz
327 -0.320449 12 O dyy 329 0.319202 12 O dzz
Vector 365 Occ=0.000000D+00 E= 6.639964D+00
MO Center= 1.8D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.162343 12 O dyz 282 0.883671 11 N px
310 -0.708583 12 O s 339 0.709516 13 O s
284 -0.626727 11 N pz 348 -0.598200 13 O dxy
328 -0.590957 12 O dyz 351 -0.560357 13 O dyz
347 0.550166 13 O dxx 354 0.456422 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.644516D+00
MO Center= -2.1D+00, -8.0D-03, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.041740 3 O dxy 81 -0.748292 3 O dzz
78 0.704709 3 O dxz 83 -0.612303 3 O dxy
19 0.468158 1 O dxy 87 0.437414 3 O dzz
84 -0.413363 3 O dxz 76 0.374781 3 O dxx
79 0.373480 3 O dyy 20 0.290790 1 O dxz
Vector 367 Occ=0.000000D+00 E= 6.653584D+00
MO Center= -4.8D-01, -1.5D+00, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.954862 9 C s 227 1.654831 9 C s
194 -1.613264 8 C s 20 1.577500 1 O dxz
165 1.361371 7 C s 169 -1.335343 7 C s
252 -1.323731 10 C s 225 1.120796 9 C py
43 -1.092469 2 N s 196 0.949822 8 C py
Vector 368 Occ=0.000000D+00 E= 6.675157D+00
MO Center= -1.6D+00, 2.2D-01, -2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.835003 3 O dyz 76 0.800356 3 O dxx
86 -0.519703 3 O dyz 82 -0.501958 3 O dxx
81 -0.485202 3 O dzz 77 -0.407660 3 O dxy
380 0.407370 14 O dyz 377 -0.363536 14 O dxy
343 0.333881 13 O s 19 -0.332044 1 O dxy
Vector 369 Occ=0.000000D+00 E= 6.686274D+00
MO Center= 5.0D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 0.933307 14 O dyz 377 -0.845413 14 O dxy
376 0.647497 14 O dxx 343 0.554835 13 O s
386 -0.499812 14 O dyz 379 -0.468431 14 O dyy
383 0.452109 14 O dxy 286 0.438964 11 N px
310 -0.392181 12 O s 80 -0.383460 3 O dyz
Vector 370 Occ=0.000000D+00 E= 6.695193D+00
MO Center= 1.3D+00, -1.0D+00, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.737905 10 C s 226 2.931593 9 C pz
225 2.209330 9 C py 194 -1.883187 8 C s
255 1.882030 10 C pz 285 -1.862864 11 N s
196 1.832550 8 C py 169 -1.500728 7 C s
136 -1.339033 6 C s 227 1.340535 9 C s
Vector 371 Occ=0.000000D+00 E= 6.705660D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.187556 11 N s 223 -2.652533 9 C s
225 1.979462 9 C py 281 1.656081 11 N s
224 -1.260242 9 C px 322 1.167454 12 O dyz
368 -1.089686 14 O s 252 1.081065 10 C s
229 1.073579 9 C py 39 -1.062199 2 N s
Vector 372 Occ=0.000000D+00 E= 6.775922D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.081499 12 O dxy 320 0.872539 12 O dxz
325 -0.780315 12 O dxy 352 -0.689151 13 O dzz
350 0.648271 13 O dyy 326 -0.623629 12 O dxz
296 -0.505048 11 N dxy 358 0.495791 13 O dzz
356 -0.462165 13 O dyy 351 -0.347576 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.788712D+00
MO Center= 1.1D+00, 1.2D+00, 2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.789412 10 C s 226 2.122989 9 C pz
223 -1.882875 9 C s 209 -1.684602 8 C dxy
241 -1.561008 9 C dyz 255 1.519218 10 C pz
169 -1.467515 7 C s 225 1.407660 9 C py
165 -1.255338 7 C s 212 -1.261533 8 C dyz
Vector 374 Occ=0.000000D+00 E= 6.790384D+00
MO Center= -1.3D+00, -1.3D+00, -2.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.177511 1 O dxy 25 -0.842235 1 O dxy
22 -0.827582 1 O dyz 28 0.593152 1 O dyz
20 0.587091 1 O dxz 21 0.546392 1 O dyy
77 -0.531600 3 O dxy 26 -0.419918 1 O dxz
27 -0.380752 1 O dyy 54 -0.369260 2 N dxy
Vector 375 Occ=0.000000D+00 E= 6.842568D+00
MO Center= 1.9D+00, -9.6D-01, 1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.914912 12 O dxy 320 0.863350 12 O dxz
107 -0.828139 5 C s 325 -0.633309 12 O dxy
326 -0.601399 12 O dxz 352 0.576220 13 O dzz
348 -0.559805 13 O dxy 350 -0.554848 13 O dyy
268 -0.491634 10 C dxz 43 0.485075 2 N s
Vector 376 Occ=0.000000D+00 E= 6.873164D+00
MO Center= -1.5D+00, -7.4D-01, -2.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.134538 2 N s 252 -1.597994 10 C s
223 1.393616 9 C s 136 -1.337744 6 C s
43 1.252774 2 N s 111 -1.144171 5 C s
109 1.115581 5 C py 255 -1.063129 10 C pz
110 0.966899 5 C pz 19 0.925864 1 O dxy
Vector 377 Occ=0.000000D+00 E= 6.873852D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.931661 12 O dxz 349 0.919034 13 O dxz
319 0.897140 12 O dxy 282 -0.687342 11 N px
348 -0.639958 13 O dxy 325 -0.596786 12 O dxy
326 0.585596 12 O dxz 355 -0.574056 13 O dxz
310 0.556730 12 O s 339 -0.521858 13 O s
Vector 378 Occ=0.000000D+00 E= 6.915280D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.916314 14 O dzz 377 0.904747 14 O dxy
378 0.740497 14 O dxz 387 0.676885 14 O dzz
383 -0.663212 14 O dxy 376 0.654344 14 O dxx
384 -0.542763 14 O dxz 382 -0.481875 14 O dxx
209 -0.463097 8 C dxy 213 0.448016 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.025735D+00
MO Center= -1.7D+00, -3.3D-01, -2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455768 2 N s 68 -2.137172 3 O s
110 2.101673 5 C pz 252 -1.682669 10 C s
78 1.399299 3 O dxz 42 1.348710 2 N pz
41 1.243955 2 N py 126 -1.218729 5 C dzz
136 -1.204897 6 C s 84 -1.187513 3 O dxz
Vector 380 Occ=0.000000D+00 E= 7.052403D+00
MO Center= 1.7D+00, -1.0D+00, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.530483 5 C s 169 -1.776841 7 C s
223 -1.680210 9 C s 227 -1.454896 9 C s
252 1.045424 10 C s 219 0.991326 9 C s
142 0.911083 6 C py 39 -0.897245 2 N s
285 -0.895046 11 N s 107 0.854339 5 C s
Vector 381 Occ=0.000000D+00 E= 7.127905D+00
MO Center= -1.7D+00, -2.7D-01, -2.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.837195 3 O s 109 2.851746 5 C py
136 -2.850936 6 C s 72 -2.299187 3 O s
252 2.142358 10 C s 41 -2.056686 2 N py
43 2.014900 2 N s 70 -2.008542 3 O py
40 1.969058 2 N px 89 -1.938767 4 H s
Vector 382 Occ=0.000000D+00 E= 7.174688D+00
MO Center= 7.5D-01, 1.5D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.427201 9 C s 212 2.015551 8 C dyz
169 1.928153 7 C s 68 -1.784839 3 O s
211 1.186603 8 C dyy 165 -1.150156 7 C s
210 -1.141741 8 C dxz 378 1.086092 14 O dxz
384 -1.073896 14 O dxz 241 1.067955 9 C dyz
Vector 383 Occ=0.000000D+00 E= 7.214221D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.663072 12 O s 339 -3.662212 13 O s
282 -2.350712 11 N px 284 1.702428 11 N pz
311 -1.577596 12 O px 342 1.245517 13 O pz
351 -1.185859 13 O dyz 283 -1.092533 11 N py
357 0.957164 13 O dyz 341 -0.940004 13 O py
Vector 384 Occ=0.000000D+00 E= 7.255681D+00
MO Center= 5.6D-01, 1.2D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.745272 14 O s 165 -5.482901 7 C s
223 -5.386087 9 C s 252 5.135775 10 C s
194 4.256402 8 C s 197 -4.266506 8 C pz
136 3.226679 6 C s 213 -2.773289 8 C dzz
371 -2.707308 14 O pz 190 -2.636051 8 C s
Vector 385 Occ=0.000000D+00 E= 7.258349D+00
MO Center= -7.6D-01, -8.3D-01, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.326451 1 O s 368 3.529178 14 O s
41 3.311696 2 N py 165 -3.126038 7 C s
136 2.786593 6 C s 12 2.303730 1 O py
111 2.209186 5 C s 109 -2.122126 5 C py
197 -2.053758 8 C pz 223 -1.983411 9 C s
Vector 386 Occ=0.000000D+00 E= 7.274309D+00
MO Center= -2.2D+00, 2.6D-01, -2.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.931419 5 C s 41 1.848297 2 N py
72 -1.850369 3 O s 71 -1.701760 3 O pz
89 -1.709852 4 H s 86 1.689006 3 O dyz
80 -1.614040 3 O dyz 109 -1.253520 5 C py
69 -1.203163 3 O px 83 1.165452 3 O dxy
Vector 387 Occ=0.000000D+00 E= 7.295203D+00
MO Center= 1.8D+00, -1.1D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.288240 11 N s 227 -3.325829 9 C s
339 3.305640 13 O s 310 3.280942 12 O s
230 -3.163969 9 C pz 228 -2.940065 9 C px
169 2.679960 7 C s 277 -1.911447 11 N s
282 -1.759985 11 N px 200 -1.740066 8 C py
Vector 388 Occ=0.000000D+00 E= 8.517486D+00
MO Center= -6.7D-01, 9.9D-01, -3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.305805 5 C s 132 4.676477 6 C s
107 4.026434 5 C s 169 -3.983407 7 C s
161 3.415344 7 C s 43 -2.988824 2 N s
165 3.003003 7 C s 248 2.674956 10 C s
103 2.644149 5 C s 136 2.400601 6 C s
Vector 389 Occ=0.000000D+00 E= 8.550828D+00
MO Center= -5.5D-03, 1.7D-01, 8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 4.474858 10 C s 223 4.340418 9 C s
111 3.636955 5 C s 219 3.170948 9 C s
285 -2.995470 11 N s 161 -2.922944 7 C s
252 2.540236 10 C s 169 -2.280584 7 C s
132 -2.065982 6 C s 136 -2.023971 6 C s
Vector 390 Occ=0.000000D+00 E= 8.664934D+00
MO Center= -1.1D-01, 6.1D-01, 2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.744684 5 C s 111 -4.006702 5 C s
190 -3.685485 8 C s 103 3.613245 5 C s
285 3.436720 11 N s 169 3.375524 7 C s
194 -3.055866 8 C s 223 -2.984673 9 C s
219 -2.872241 9 C s 161 -2.519195 7 C s
Vector 391 Occ=0.000000D+00 E= 8.743208D+00
MO Center= -5.2D-02, 8.7D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.805587 8 C s 107 5.452503 5 C s
190 4.361537 8 C s 103 2.910238 5 C s
213 -2.436308 8 C dzz 202 -2.377938 8 C dxx
207 -2.387167 8 C dzz 205 -2.353924 8 C dyy
165 -2.275972 7 C s 211 -2.230792 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.808280D+00
MO Center= -2.3D-01, 6.8D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -5.525290 7 C s 136 5.417445 6 C s
223 5.178142 9 C s 169 5.029358 7 C s
227 -4.886044 9 C s 252 -4.840703 10 C s
219 2.811761 9 C s 132 2.754872 6 C s
161 -2.717979 7 C s 248 -2.701970 10 C s
Vector 393 Occ=0.000000D+00 E= 8.895260D+00
MO Center= -1.9D-01, 5.9D-01, 7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.474765 10 C s 223 6.870844 9 C s
165 6.600157 7 C s 136 -6.417238 6 C s
194 -6.260431 8 C s 107 6.029321 5 C s
248 -2.499287 10 C s 132 -2.327851 6 C s
161 2.308188 7 C s 219 2.164087 9 C s
Vector 394 Occ=0.000000D+00 E= 1.256552D+01
MO Center= 4.2D-01, -7.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -5.327947 11 N s 281 -5.282692 11 N s
39 4.978501 2 N s 35 4.253997 2 N s
111 3.767636 5 C s 289 2.496261 11 N dxx
292 2.500307 11 N dyy 294 2.499426 11 N dzz
169 -2.150297 7 C s 47 -2.049959 2 N dxx
Vector 395 Occ=0.000000D+00 E= 1.258429D+01
MO Center= -1.7D-01, -6.8D-01, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.413934 2 N s 111 5.575458 5 C s
35 5.137118 2 N s 277 4.392393 11 N s
281 4.289592 11 N s 169 -2.984730 7 C s
47 -2.503494 2 N dxx 52 -2.501260 2 N dzz
50 -2.487729 2 N dyy 53 -2.152588 2 N dxx
Vector 396 Occ=0.000000D+00 E= 1.760943D+01
MO Center= 5.3D-01, -8.4D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.010351 2 N s 169 4.876233 7 C s
335 -4.291755 13 O s 306 -4.238792 12 O s
339 -3.990781 13 O s 64 3.958596 3 O s
310 -3.940215 12 O s 72 -3.645801 3 O s
68 3.613416 3 O s 111 -3.328993 5 C s
Vector 397 Occ=0.000000D+00 E= 1.764567D+01
MO Center= -3.7D-01, -3.8D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.262251 5 C s 227 -7.745971 9 C s
43 -6.672988 2 N s 72 4.885143 3 O s
64 -4.807270 3 O s 68 -4.606781 3 O s
142 3.534585 6 C py 285 -3.405633 11 N s
169 -3.354121 7 C s 10 -3.096524 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769842D+01
MO Center= 8.0D-01, 1.5D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.100191 14 O s 364 7.024739 14 O s
111 6.400908 5 C s 227 -4.460405 9 C s
223 -4.304192 9 C s 165 -3.552594 7 C s
194 3.444908 8 C s 376 -3.147042 14 O dxx
381 -3.157921 14 O dzz 43 -3.130039 2 N s
Vector 399 Occ=0.000000D+00 E= 1.775858D+01
MO Center= -1.5D+00, -1.1D+00, -2.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.249930 1 O s 10 -7.094370 1 O s
6 -6.265337 1 O s 72 -5.040078 3 O s
45 4.813626 2 N py 68 4.236482 3 O s
64 3.898005 3 O s 43 -3.645039 2 N s
169 3.089510 7 C s 18 2.819372 1 O dxx
Vector 400 Occ=0.000000D+00 E= 1.777402D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.899109 12 O s 343 -5.904226 13 O s
310 -5.651463 12 O s 339 5.597997 13 O s
306 -5.312497 12 O s 335 5.238885 13 O s
286 -3.133738 11 N px 318 2.372376 12 O dxx
321 2.363932 12 O dyy 323 2.364144 12 O dzz
Vector 401 Occ=0.000000D+00 E= 3.469141D+01
MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.218753 5 C s 169 -6.976247 7 C s
165 4.554084 7 C s 223 4.397131 9 C s
161 3.661953 7 C s 285 -3.648984 11 N s
107 3.485156 5 C s 132 3.283186 6 C s
43 -2.791944 2 N s 157 -2.719286 7 C s
Vector 402 Occ=0.000000D+00 E= 3.554857D+01
MO Center= 7.5D-02, 8.0D-01, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.238324 8 C s 165 -6.516841 7 C s
169 4.008370 7 C s 190 3.627097 8 C s
252 -3.642185 10 C s 136 3.394664 6 C s
186 -3.218308 8 C s 248 -2.963465 10 C s
213 -2.466026 8 C dzz 244 2.427029 10 C s
Vector 403 Occ=0.000000D+00 E= 3.564367D+01
MO Center= -3.4D-01, 6.1D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.160965 5 C s 223 4.074903 9 C s
285 -4.055134 11 N s 169 -3.913257 7 C s
136 -3.728773 6 C s 248 3.643000 10 C s
132 -3.519681 6 C s 111 3.464156 5 C s
219 2.595115 9 C s 128 2.537018 6 C s
Vector 404 Occ=0.000000D+00 E= 3.567530D+01
MO Center= -2.9D-01, 1.2D+00, 2.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.009594 9 C s 227 -5.130367 9 C s
136 4.953080 6 C s 194 -4.977003 8 C s
165 -3.470115 7 C s 132 3.394358 6 C s
161 -3.279702 7 C s 128 -2.673588 6 C s
200 -2.439971 8 C py 252 -2.427256 10 C s
Vector 405 Occ=0.000000D+00 E= 3.596234D+01
MO Center= -6.1D-01, 1.3D-01, -7.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.320365 5 C s 103 4.993510 5 C s
99 -4.258211 5 C s 124 -3.291949 5 C dyy
126 -3.283748 5 C dzz 43 -3.138178 2 N s
252 -3.146068 10 C s 121 -3.051868 5 C dxx
169 2.805609 7 C s 115 -2.664645 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.632455D+01
MO Center= 1.8D-01, 1.0D-01, 3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.697363 9 C s 252 -5.826139 10 C s
194 -4.302157 8 C s 219 3.990356 9 C s
248 -3.927231 10 C s 215 -3.048469 9 C s
132 -2.965544 6 C s 169 2.836483 7 C s
244 2.715271 10 C s 161 2.468220 7 C s
Vector 407 Occ=0.000000D+00 E= 5.058130D+01
MO Center= 3.9D-01, -7.6D-01, 9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.848822 11 N s 39 5.705208 2 N s
111 5.206200 5 C s 277 -4.323757 11 N s
273 3.451172 11 N s 35 3.396347 2 N s
31 -2.890001 2 N s 169 -2.671726 7 C s
298 2.089627 11 N dyy 272 -2.030045 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085124D+01
MO Center= -1.4D-01, -6.9D-01, -5.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.537782 2 N s 111 6.205652 5 C s
281 5.113135 11 N s 35 4.049049 2 N s
169 -3.752837 7 C s 277 3.671196 11 N s
31 -3.471048 2 N s 273 -2.903311 11 N s
53 -2.309099 2 N dxx 56 -2.250800 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.706818D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.859010 9 C s 339 4.946978 13 O s
310 4.802440 12 O s 285 3.715868 11 N s
335 3.592481 13 O s 343 -3.566656 13 O s
306 3.506841 12 O s 314 -3.462385 12 O s
200 3.409698 8 C py 169 -3.228376 7 C s
Vector 410 Occ=0.000000D+00 E= 6.720839D+01
MO Center= 9.5D-01, 1.6D+00, 2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.521367 14 O s 223 -5.372077 9 C s
364 4.922974 14 O s 360 -4.271432 14 O s
165 -3.902605 7 C s 194 3.464756 8 C s
252 3.285536 10 C s 285 3.234901 11 N s
197 -3.180085 8 C pz 136 3.111325 6 C s
Vector 411 Occ=0.000000D+00 E= 6.753206D+01
MO Center= -1.2D+00, -1.2D+00, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.015231 5 C s 43 -10.563896 2 N s
227 -8.171677 9 C s 14 7.366709 1 O s
10 -6.714004 1 O s 142 4.335496 6 C py
6 -4.268969 1 O s 169 -3.996037 7 C s
2 3.643240 1 O s 72 3.576184 3 O s
Vector 412 Occ=0.000000D+00 E= 6.754140D+01
MO Center= 1.9D+00, -1.1D+00, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.636119 12 O s 343 -6.305341 13 O s
310 -5.897930 12 O s 339 5.467617 13 O s
306 -3.736848 12 O s 286 -3.531931 11 N px
335 3.426735 13 O s 302 3.183998 12 O s
331 -2.921917 13 O s 111 2.694755 5 C s
Vector 413 Occ=0.000000D+00 E= 6.769009D+01
MO Center= -1.9D+00, -2.7D-01, -2.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.390099 3 O s 111 7.433772 5 C s
68 -6.780450 3 O s 14 -6.620989 1 O s
169 -5.977161 7 C s 45 -5.337532 2 N py
10 4.794846 1 O s 64 -4.384585 3 O s
60 3.741506 3 O s 44 3.015803 2 N px
center of mass
--------------
x = 0.06458333 y = -0.02508827 z = 0.07146952
moments of inertia (a.u.)
------------------
3168.307344631108 211.366381131203 -1473.065710735166
211.366381131203 3525.504273833106 -179.848278796778
-1473.065710735166 -179.848278796778 2316.109120903594
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -1.895351 -1.677856 -1.677856 1.460361
1 0 1 0 0.292532 -0.065472 -0.065472 0.423476
1 0 0 1 -2.364180 -2.251635 -2.251635 2.139089
2 2 0 0 -55.765178 -371.510543 -371.510543 687.255908
2 1 1 0 -1.393090 57.106848 57.106848 -115.606786
2 1 0 1 0.386608 -377.875978 -377.875978 756.138564
2 0 2 0 -55.478224 -287.001200 -287.001200 518.524175
2 0 1 1 -1.066174 -46.867102 -46.867102 92.668030
2 0 0 2 -56.651976 -589.319216 -589.319216 1121.986455
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-117156.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4170.8 date: Wed Apr 7 17:11:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36035E-07
Largest S eigenvalue : 8.32325E-06
Time after variat. SCF: 4175.8
Time prior to 1st pass: 4175.9
Total DFT energy = -715.945210230226
One electron energy = -2505.981364377642
Coulomb energy = 1109.535040993929
Exchange-Corr. energy = -89.828713152967
Nuclear repulsion energy = 770.329826306453
Numeric. integr. density = 93.999983048375
Total iterative time = 104.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.253939 -3.180884 -4.782351 0.000750 -0.000606 0.000201
2 N -2.591102 -1.009237 -4.004061 0.000000 0.000000 0.000000
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 4323.0 date: Wed Apr 7 17:14:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37008E-07
Largest S eigenvalue : 8.31156E-06
Time after variat. SCF: 4328.2
Time prior to 1st pass: 4328.3
Total DFT energy = -715.945211629933
One electron energy = -2505.984019147716
Coulomb energy = 1109.534169529921
Exchange-Corr. energy = -89.830000763674
Nuclear repulsion energy = 770.334638751536
Numeric. integr. density = 93.999982934767
Total iterative time = 174.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.273939 -3.180884 -4.782351 -0.000681 0.000955 -0.000135
2 N -2.591102 -1.009237 -4.004061 0.000000 0.000000 0.000000
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 4544.5 date: Wed Apr 7 17:17:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37415E-07
Largest S eigenvalue : 8.31306E-06
Time after variat. SCF: 4551.4
Time prior to 1st pass: 4551.5
Total DFT energy = -715.945186773158
One electron energy = -2506.338512466118
Coulomb energy = 1109.713773763477
Exchange-Corr. energy = -89.833360432563
Nuclear repulsion energy = 770.512912362046
Numeric. integr. density = 93.999983040746
Total iterative time = 175.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.170884 -4.782351 -0.000889 0.005666 0.001743
2 N -2.591102 -1.009237 -4.004061 0.000000 0.000000 0.000000
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 4768.4 date: Wed Apr 7 17:21:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35618E-07
Largest S eigenvalue : 8.32162E-06
Time after variat. SCF: 4773.5
Time prior to 1st pass: 4773.6
Total DFT energy = -715.945188023536
One electron energy = -2505.630103571661
Coulomb energy = 1109.357516846971
Exchange-Corr. energy = -89.825524945749
Nuclear repulsion energy = 770.152923646904
Numeric. integr. density = 93.999982931655
Total iterative time = 175.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.190884 -4.782351 0.000913 -0.005186 -0.001634
2 N -2.591102 -1.009237 -4.004061 0.000000 0.000000 0.000000
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 4990.7 date: Wed Apr 7 17:25:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36171E-07
Largest S eigenvalue : 8.32230E-06
Time after variat. SCF: 4995.7
Time prior to 1st pass: 4995.8
Total DFT energy = -715.945207651949
One electron energy = -2506.172878149602
Coulomb energy = 1109.628096291054
Exchange-Corr. energy = -89.830192694385
Nuclear repulsion energy = 770.429766900985
Numeric. integr. density = 93.999983174503
Total iterative time = 105.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.772351 0.000129 0.001985 0.001423
2 N -2.591102 -1.009237 -4.004061 0.000000 0.000000 0.000000
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5144.0 date: Wed Apr 7 17:27:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36866E-07
Largest S eigenvalue : 8.31248E-06
Time after variat. SCF: 5149.0
Time prior to 1st pass: 5149.1
Total DFT energy = -715.945206321329
One electron energy = -2505.788200217823
Coulomb energy = 1109.436382836018
Exchange-Corr. energy = -89.828330704008
Nuclear repulsion energy = 770.234941764483
Numeric. integr. density = 93.999982808273
Total iterative time = 141.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.792351 -0.000051 -0.001813 -0.001452
2 N -2.591102 -1.009237 -4.004061 0.000000 0.000000 0.000000
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 5332.6 date: Wed Apr 7 17:30:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36284E-07
Largest S eigenvalue : 8.31001E-06
Time after variat. SCF: 5337.7
Time prior to 1st pass: 5337.8
Total DFT energy = -715.945200822040
One electron energy = -2506.033509536330
Coulomb energy = 1109.558734633519
Exchange-Corr. energy = -89.829860795616
Nuclear repulsion energy = 770.359434876387
Numeric. integr. density = 93.999983025018
Total iterative time = 209.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000828 0.000541 -0.000194
2 N -2.581102 -1.009237 -4.004061 0.002947 -0.000132 0.002083
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 5604.3 date: Wed Apr 7 17:35:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36766E-07
Largest S eigenvalue : 8.32598E-06
Time after variat. SCF: 5609.3
Time prior to 1st pass: 5609.4
Total DFT energy = -715.945198746892
One electron energy = -2505.930140807655
Coulomb energy = 1109.509064893061
Exchange-Corr. energy = -89.829161182689
Nuclear repulsion energy = 770.305038350391
Numeric. integr. density = 93.999982941735
Total iterative time = 212.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000912 -0.000451 0.000142
2 N -2.601102 -1.009237 -4.004061 -0.003192 0.000463 -0.001930
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 5878.7 date: Wed Apr 7 17:40:03 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36748E-07
Largest S eigenvalue : 8.31540E-06
Time after variat. SCF: 5883.8
Time prior to 1st pass: 5883.9
Total DFT energy = -715.945178519994
One electron energy = -2505.993747618491
Coulomb energy = 1109.539746273944
Exchange-Corr. energy = -89.828394260694
Nuclear repulsion energy = 770.337217085247
Numeric. integr. density = 93.999983495934
Total iterative time = 173.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000609 -0.004110 -0.001285
2 N -2.591102 -0.999237 -4.004061 -0.000392 0.006680 0.002544
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 6114.7 date: Wed Apr 7 17:43:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36292E-07
Largest S eigenvalue : 8.31951E-06
Time after variat. SCF: 6119.7
Time prior to 1st pass: 6119.8
Total DFT energy = -715.945182683123
One electron energy = -2505.974662633709
Coulomb energy = 1109.531594232100
Exchange-Corr. energy = -89.830462954752
Nuclear repulsion energy = 770.328348673238
Numeric. integr. density = 93.999982459331
Total iterative time = 175.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000583 0.004602 0.001401
2 N -2.591102 -1.019237 -4.004061 0.000196 -0.006731 -0.002559
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 6349.3 date: Wed Apr 7 17:47:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36555E-07
Largest S eigenvalue : 8.30702E-06
Time after variat. SCF: 6354.3
Time prior to 1st pass: 6354.4
Total DFT energy = -715.945186566984
One electron energy = -2506.056627766583
Coulomb energy = 1109.569712341534
Exchange-Corr. energy = -89.829419575763
Nuclear repulsion energy = 770.371148433828
Numeric. integr. density = 93.999983362938
Total iterative time = 210.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000070 -0.001421 -0.001534
2 N -2.591102 -1.009237 -3.994061 0.001905 0.002709 0.005606
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 6621.0 date: Wed Apr 7 17:52:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36485E-07
Largest S eigenvalue : 8.32839E-06
Time after variat. SCF: 6626.0
Time prior to 1st pass: 6626.1
Total DFT energy = -715.945188680626
One electron energy = -2505.908071142292
Coulomb energy = 1109.498741266359
Exchange-Corr. energy = -89.829681104484
Nuclear repulsion energy = 770.293822299792
Numeric. integr. density = 93.999982597251
Total iterative time = 248.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000155 0.001525 0.001475
2 N -2.591102 -1.009237 -4.014061 -0.002113 -0.002362 -0.005392
3 O -4.291746 0.531948 -5.393206 0.000000 0.000000 0.000000
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 6929.3 date: Wed Apr 7 17:57:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36969E-07
Largest S eigenvalue : 8.32344E-06
Time after variat. SCF: 6934.3
Time prior to 1st pass: 6934.4
Total DFT energy = -715.945206882113
One electron energy = -2506.206145165586
Coulomb energy = 1109.647340652592
Exchange-Corr. energy = -89.830584059415
Nuclear repulsion energy = 770.444181690297
Numeric. integr. density = 93.999982886016
Total iterative time = 175.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000014 0.000448 -0.000022
2 N -2.591102 -1.009237 -4.004061 -0.000842 0.000399 -0.000285
3 O -4.281746 0.531948 -5.393206 0.001501 -0.000165 0.001730
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 7173.4 date: Wed Apr 7 18:01:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36082E-07
Largest S eigenvalue : 8.31142E-06
Time after variat. SCF: 7178.4
Time prior to 1st pass: 7178.5
Total DFT energy = -715.945209214558
One electron energy = -2505.758402543501
Coulomb energy = 1109.420958607357
Exchange-Corr. energy = -89.828508936208
Nuclear repulsion energy = 770.220743657794
Numeric. integr. density = 93.999983093640
Total iterative time = 175.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000070 -0.000363 -0.000035
2 N -2.591102 -1.009237 -4.004061 0.000601 -0.000072 0.000430
3 O -4.301746 0.531948 -5.393206 -0.001270 -0.000225 -0.001566
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 7418.2 date: Wed Apr 7 18:05:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35793E-07
Largest S eigenvalue : 8.30609E-06
Time after variat. SCF: 7423.2
Time prior to 1st pass: 7423.3
Total DFT energy = -715.945198752081
One electron energy = -2505.824783398841
Coulomb energy = 1109.455541209041
Exchange-Corr. energy = -89.826600585955
Nuclear repulsion energy = 770.250644023674
Numeric. integr. density = 93.999984191762
Total iterative time = 214.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000525 -0.000559 0.000201
2 N -2.591102 -1.009237 -4.004061 -0.000145 -0.000833 -0.000317
3 O -4.291746 0.541948 -5.393206 0.000157 0.003468 0.002089
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 7701.9 date: Wed Apr 7 18:10:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37242E-07
Largest S eigenvalue : 8.32854E-06
Time after variat. SCF: 7706.9
Time prior to 1st pass: 7707.0
Total DFT energy = -715.945194729079
One electron energy = -2506.139953116732
Coulomb energy = 1109.612826859985
Exchange-Corr. energy = -89.832448971300
Nuclear repulsion energy = 770.414380498967
Numeric. integr. density = 93.999981863265
Total iterative time = 216.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000452 0.000665 -0.000254
2 N -2.591102 -1.009237 -4.004061 -0.000095 0.001145 0.000462
3 O -4.291746 0.521948 -5.393206 0.000051 -0.003892 -0.001994
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 7988.9 date: Wed Apr 7 18:15:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36589E-07
Largest S eigenvalue : 8.32038E-06
Time after variat. SCF: 7993.9
Time prior to 1st pass: 7994.0
Total DFT energy = -715.945196523232
One electron energy = -2506.191898471803
Coulomb energy = 1109.641222695431
Exchange-Corr. energy = -89.829151238746
Nuclear repulsion energy = 770.434630491886
Numeric. integr. density = 93.999983536872
Total iterative time = 179.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000084 0.000248 0.000281
2 N -2.591102 -1.009237 -4.004061 -0.000607 0.000032 -0.000993
3 O -4.291746 0.531948 -5.383206 0.001759 0.001771 0.003526
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 8237.9 date: Wed Apr 7 18:19:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36451E-07
Largest S eigenvalue : 8.31437E-06
Time after variat. SCF: 8242.9
Time prior to 1st pass: 8243.0
Total DFT energy = -715.945198296057
One electron energy = -2505.772138091828
Coulomb energy = 1109.426449565963
Exchange-Corr. energy = -89.829939113870
Nuclear repulsion energy = 770.230429343677
Numeric. integr. density = 93.999982498363
Total iterative time = 181.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000001 -0.000187 -0.000348
2 N -2.591102 -1.009237 -4.004061 0.000380 0.000344 0.001190
3 O -4.291746 0.531948 -5.403206 -0.001565 -0.002238 -0.003415
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000000 0.000000
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 8487.3 date: Wed Apr 7 18:23:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36116E-07
Largest S eigenvalue : 8.31086E-06
Time after variat. SCF: 8492.3
Time prior to 1st pass: 8492.4
Total DFT energy = -715.945211941154
One electron energy = -2506.011136313324
Coulomb energy = 1109.546647294801
Exchange-Corr. energy = -89.830236889217
Nuclear repulsion energy = 770.349513966587
Numeric. integr. density = 93.999982739952
Total iterative time = 181.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000064 0.000048 0.000041
2 N -2.591102 -1.009237 -4.004061 -0.000305 -0.000093 -0.000306
3 O -4.291746 0.531948 -5.393206 -0.000357 -0.000604 -0.000732
4 H -4.793740 -0.646250 -6.728726 0.000631 0.000659 0.001177
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 8738.6 date: Wed Apr 7 18:27:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36921E-07
Largest S eigenvalue : 8.32406E-06
Time after variat. SCF: 8743.6
Time prior to 1st pass: 8743.7
Total DFT energy = -715.945211968206
One electron energy = -2505.952909520078
Coulomb energy = 1109.521051054890
Exchange-Corr. energy = -89.828748930104
Nuclear repulsion energy = 770.315395427086
Numeric. integr. density = 93.999983247849
Total iterative time = 215.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000017 0.000048 -0.000090
2 N -2.591102 -1.009237 -4.004061 0.000074 0.000375 0.000439
3 O -4.291746 0.531948 -5.393206 0.000572 0.000236 0.000880
4 H -4.813740 -0.646250 -6.728726 -0.000650 -0.000543 -0.001067
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 9023.2 date: Wed Apr 7 18:32:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36778E-07
Largest S eigenvalue : 8.32560E-06
Time after variat. SCF: 9028.2
Time prior to 1st pass: 9028.3
Total DFT energy = -715.945203959000
One electron energy = -2506.003861257745
Coulomb energy = 1109.544420167502
Exchange-Corr. energy = -89.830926469326
Nuclear repulsion energy = 770.345163600570
Numeric. integr. density = 93.999982718440
Total iterative time = 183.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000025 -0.000037 -0.000079
2 N -2.591102 -1.009237 -4.004061 -0.000021 0.000414 0.000350
3 O -4.291746 0.531948 -5.393206 -0.000645 -0.002420 -0.002155
4 H -4.803740 -0.636250 -6.728726 0.000605 0.002141 0.002007
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 9277.4 date: Wed Apr 7 18:36:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36256E-07
Largest S eigenvalue : 8.30924E-06
Time after variat. SCF: 9282.4
Time prior to 1st pass: 9282.5
Total DFT energy = -715.945205380081
One electron energy = -2505.960802800422
Coulomb energy = 1109.523846561317
Exchange-Corr. energy = -89.828095141064
Nuclear repulsion energy = 770.319846000088
Numeric. integr. density = 93.999983321024
Total iterative time = 213.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000062 0.000103 0.000019
2 N -2.591102 -1.009237 -4.004061 -0.000220 -0.000122 -0.000218
3 O -4.291746 0.531948 -5.393206 0.000823 0.002041 0.002243
4 H -4.803740 -0.656250 -6.728726 -0.000596 -0.002006 -0.001848
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 9561.4 date: Wed Apr 7 18:41:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36146E-07
Largest S eigenvalue : 8.31200E-06
Time after variat. SCF: 9566.4
Time prior to 1st pass: 9566.5
Total DFT energy = -715.945201399025
One electron energy = -2506.033334332251
Coulomb energy = 1109.557267610905
Exchange-Corr. energy = -89.831328792655
Nuclear repulsion energy = 770.362194114975
Numeric. integr. density = 93.999982511911
Total iterative time = 212.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000094 0.000033 0.000011
2 N -2.591102 -1.009237 -4.004061 -0.000299 0.000006 -0.000254
3 O -4.291746 0.531948 -5.393206 -0.000884 -0.002019 -0.002273
4 H -4.803740 -0.646250 -6.718726 0.001135 0.002023 0.002687
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 9842.7 date: Wed Apr 7 18:46:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36885E-07
Largest S eigenvalue : 8.32277E-06
Time after variat. SCF: 9847.7
Time prior to 1st pass: 9847.8
Total DFT energy = -715.945202782382
One electron energy = -2505.931621048722
Coulomb energy = 1109.511233946996
Exchange-Corr. energy = -89.827712286899
Nuclear repulsion energy = 770.302896606243
Numeric. integr. density = 93.999983530094
Total iterative time = 212.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000012 0.000065 -0.000059
2 N -2.591102 -1.009237 -4.004061 0.000066 0.000291 0.000401
3 O -4.291746 0.531948 -5.393206 0.001065 0.001576 0.002379
4 H -4.803740 -0.646250 -6.738726 -0.001111 -0.001839 -0.002534
5 C -1.533730 0.123698 -1.973717 0.000000 0.000000 0.000000
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 10126.2 date: Wed Apr 7 18:50:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.38393E-07
Largest S eigenvalue : 8.30637E-06
Time after variat. SCF: 10131.3
Time prior to 1st pass: 10131.3
Total DFT energy = -715.945198946210
One electron energy = -2506.003786289884
Coulomb energy = 1109.546030480075
Exchange-Corr. energy = -89.829412936425
Nuclear repulsion energy = 770.341969800025
Numeric. integr. density = 93.999983683372
Total iterative time = 217.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000181 0.000015 0.000003
2 N -2.591102 -1.009237 -4.004061 -0.001213 0.000008 -0.000810
3 O -4.291746 0.531948 -5.393206 -0.000079 -0.000226 -0.000253
4 H -4.803740 -0.646250 -6.728726 -0.000019 0.000100 0.000045
5 C -1.523730 0.123698 -1.973717 0.003320 -0.001298 0.002124
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 10425.7 date: Wed Apr 7 18:55:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35783E-07
Largest S eigenvalue : 8.33205E-06
Time after variat. SCF: 10430.7
Time prior to 1st pass: 10430.8
Total DFT energy = -715.945197727207
One electron energy = -2505.960406192235
Coulomb energy = 1109.522119312569
Exchange-Corr. energy = -89.829618501356
Nuclear repulsion energy = 770.322707653815
Numeric. integr. density = 93.999982284260
Total iterative time = 212.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000100 0.000077 -0.000056
2 N -2.591102 -1.009237 -4.004061 0.000994 0.000302 0.000985
3 O -4.291746 0.531948 -5.393206 0.000281 -0.000149 0.000399
4 H -4.803740 -0.646250 -6.728726 0.000012 0.000022 0.000067
5 C -1.543730 0.123698 -1.973717 -0.003404 0.001170 -0.002454
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 10721.7 date: Wed Apr 7 19:00:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36098E-07
Largest S eigenvalue : 8.31866E-06
Time after variat. SCF: 10726.8
Time prior to 1st pass: 10726.9
Total DFT energy = -715.945185714704
One electron energy = -2505.966599007877
Coulomb energy = 1109.527485806205
Exchange-Corr. energy = -89.829300338727
Nuclear repulsion energy = 770.323227825695
Numeric. integr. density = 93.999982518732
Total iterative time = 217.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000101 -0.000338 -0.000484
2 N -2.591102 -1.009237 -4.004061 -0.000293 -0.001321 -0.000707
3 O -4.291746 0.531948 -5.393206 0.000205 -0.000005 0.000280
4 H -4.803740 -0.646250 -6.728726 0.000043 0.000005 0.000082
5 C -1.533730 0.133698 -1.973717 -0.001290 0.005936 0.000880
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 11022.0 date: Wed Apr 7 19:05:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37030E-07
Largest S eigenvalue : 8.31639E-06
Time after variat. SCF: 11027.0
Time prior to 1st pass: 11027.1
Total DFT energy = -715.945185005144
One electron energy = -2505.998464040610
Coulomb energy = 1109.541108246092
Exchange-Corr. energy = -89.829747763162
Nuclear repulsion energy = 770.341918552535
Numeric. integr. density = 93.999983370810
Total iterative time = 219.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000182 0.000440 0.000440
2 N -2.591102 -1.009237 -4.004061 0.000076 0.001620 0.000875
3 O -4.291746 0.531948 -5.393206 0.000002 -0.000374 -0.000137
4 H -4.803740 -0.646250 -6.728726 -0.000050 0.000118 0.000031
5 C -1.533730 0.113698 -1.973717 0.001175 -0.005972 -0.001200
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 11326.7 date: Wed Apr 7 19:10:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36644E-07
Largest S eigenvalue : 8.30986E-06
Time after variat. SCF: 11331.7
Time prior to 1st pass: 11331.8
Total DFT energy = -715.945193360139
One electron energy = -2506.003089686505
Coulomb energy = 1109.546598890183
Exchange-Corr. energy = -89.829235744505
Nuclear repulsion energy = 770.340533180687
Numeric. integr. density = 93.999983476338
Total iterative time = 217.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000010 -0.000269 -0.000140
2 N -2.591102 -1.009237 -4.004061 -0.001014 -0.000570 -0.002006
3 O -4.291746 0.531948 -5.393206 -0.000143 -0.000164 -0.000193
4 H -4.803740 -0.646250 -6.728726 -0.000010 0.000076 0.000064
5 C -1.533730 0.123698 -1.963717 0.002229 0.000962 0.004544
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 11628.4 date: Wed Apr 7 19:15:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37108E-07
Largest S eigenvalue : 8.32681E-06
Time after variat. SCF: 11633.5
Time prior to 1st pass: 11633.6
Total DFT energy = -715.945189511811
One electron energy = -2505.962014500304
Coulomb energy = 1109.521976963769
Exchange-Corr. energy = -89.829804676948
Nuclear repulsion energy = 770.324652701672
Numeric. integr. density = 93.999982415645
Total iterative time = 214.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000074 0.000371 0.000090
2 N -2.591102 -1.009237 -4.004061 0.000824 0.000905 0.002221
3 O -4.291746 0.531948 -5.393206 0.000354 -0.000213 0.000339
4 H -4.803740 -0.646250 -6.728726 0.000004 0.000046 0.000049
5 C -1.533730 0.123698 -1.983717 -0.002352 -0.001117 -0.004939
6 C -2.107704 2.690455 -1.313794 0.000000 0.000000 0.000000
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 11925.5 date: Wed Apr 7 19:20:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.32553E-07
Largest S eigenvalue : 8.29856E-06
Time after variat. SCF: 11930.6
Time prior to 1st pass: 11930.7
Total DFT energy = -715.945195454015
One electron energy = -2506.097695923919
Coulomb energy = 1109.592155923467
Exchange-Corr. energy = -89.830067761859
Nuclear repulsion energy = 770.390412308297
Numeric. integr. density = 93.999982218791
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000071 0.000086 -0.000088
2 N -2.591102 -1.009237 -4.004061 -0.000100 -0.000096 0.000068
3 O -4.291746 0.531948 -5.393206 0.000106 -0.000212 0.000061
4 H -4.803740 -0.646250 -6.728726 -0.000006 0.000066 0.000066
5 C -1.533730 0.123698 -1.973717 -0.000891 0.000602 -0.000261
6 C -2.097704 2.690455 -1.313794 0.003823 -0.001047 0.002896
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 12201.1 date: Wed Apr 7 19:25:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.42562E-07
Largest S eigenvalue : 8.34000E-06
Time after variat. SCF: 12206.1
Time prior to 1st pass: 12206.2
Total DFT energy = -715.945196544754
One electron energy = -2505.866795441695
Coulomb energy = 1109.476188078351
Exchange-Corr. energy = -89.828866042605
Nuclear repulsion energy = 770.274276861195
Numeric. integr. density = 93.999983774417
Total iterative time = 176.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000006 0.000062 0.000059
2 N -2.591102 -1.009237 -4.004061 -0.000132 0.000361 0.000061
3 O -4.291746 0.531948 -5.393206 0.000112 -0.000182 0.000088
4 H -4.803740 -0.646250 -6.728726 0.000004 0.000063 0.000056
5 C -1.533730 0.123698 -1.973717 0.000789 -0.000706 -0.000084
6 C -2.117704 2.690455 -1.313794 -0.003776 0.001223 -0.002829
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 12480.7 date: Wed Apr 7 19:30:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.40720E-07
Largest S eigenvalue : 8.27094E-06
Time after variat. SCF: 12485.7
Time prior to 1st pass: 12485.8
Total DFT energy = -715.945186767729
One electron energy = -2505.826351766295
Coulomb energy = 1109.456206035646
Exchange-Corr. energy = -89.829291363279
Nuclear repulsion energy = 770.254250326200
Numeric. integr. density = 93.999982398811
Total iterative time = 213.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000077 0.000115 0.000009
2 N -2.591102 -1.009237 -4.004061 -0.000286 -0.000091 -0.000239
3 O -4.291746 0.531948 -5.393206 0.000120 -0.000217 0.000079
4 H -4.803740 -0.646250 -6.728726 -0.000003 0.000048 0.000055
5 C -1.533730 0.123698 -1.973717 0.000477 -0.002334 -0.000453
6 C -2.107704 2.700455 -1.313794 -0.001095 0.005618 0.000963
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 12788.4 date: Wed Apr 7 19:35:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.32645E-07
Largest S eigenvalue : 8.36471E-06
Time after variat. SCF: 12793.4
Time prior to 1st pass: 12793.4
Total DFT energy = -715.945187707747
One electron energy = -2506.138774836142
Coulomb energy = 1109.612378891622
Exchange-Corr. energy = -89.829770590387
Nuclear repulsion energy = 770.410978827160
Numeric. integr. density = 93.999983493768
Total iterative time = 213.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000004 -0.000020 -0.000060
2 N -2.591102 -1.009237 -4.004061 0.000056 0.000396 0.000392
3 O -4.291746 0.531948 -5.393206 0.000089 -0.000166 0.000066
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000074 0.000058
5 C -1.533730 0.123698 -1.973717 -0.000597 0.002315 0.000143
6 C -2.107704 2.680455 -1.313794 0.001181 -0.005552 -0.000894
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 13092.2 date: Wed Apr 7 19:40:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.34618E-07
Largest S eigenvalue : 8.25149E-06
Time after variat. SCF: 13097.2
Time prior to 1st pass: 13097.3
Total DFT energy = -715.945186851412
One electron energy = -2506.050704574126
Coulomb energy = 1109.569381984829
Exchange-Corr. energy = -89.830397196314
Nuclear repulsion energy = 770.366532934199
Numeric. integr. density = 93.999981576275
Total iterative time = 212.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 -0.000017 0.000039 -0.000014
2 N -2.591102 -1.009237 -4.004061 -0.000080 -0.000232 -0.000174
3 O -4.291746 0.531948 -5.393206 0.000105 -0.000222 0.000057
4 H -4.803740 -0.646250 -6.728726 0.000001 0.000060 0.000053
5 C -1.533730 0.123698 -1.973717 -0.000196 -0.000191 -0.000942
6 C -2.107704 2.690455 -1.303794 0.002908 0.001033 0.005585
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 13394.0 date: Wed Apr 7 19:45:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.39557E-07
Largest S eigenvalue : 8.38313E-06
Time after variat. SCF: 13399.0
Time prior to 1st pass: 13399.1
Total DFT energy = -715.945188408883
One electron energy = -2505.914204007196
Coulomb energy = 1109.499088556240
Exchange-Corr. energy = -89.828631418536
Nuclear repulsion energy = 770.298558460609
Numeric. integr. density = 93.999984305386
Total iterative time = 212.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000097 0.000065 -0.000033
2 N -2.591102 -1.009237 -4.004061 -0.000145 0.000521 0.000321
3 O -4.291746 0.531948 -5.393206 0.000100 -0.000154 0.000086
4 H -4.803740 -0.646250 -6.728726 -0.000007 0.000063 0.000060
5 C -1.533730 0.123698 -1.973717 0.000097 0.000093 0.000605
6 C -2.107704 2.690455 -1.323794 -0.002815 -0.000818 -0.005430
7 C -1.004356 3.753778 0.747576 0.000000 0.000000 0.000000
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 13698.8 date: Wed Apr 7 19:50:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37716E-07
Largest S eigenvalue : 8.29011E-06
Time after variat. SCF: 13703.8
Time prior to 1st pass: 13703.9
Total DFT energy = -715.945200964237
One electron energy = -2506.044184610236
Coulomb energy = 1109.564909592868
Exchange-Corr. energy = -89.829341097797
Nuclear repulsion energy = 770.363415150927
Numeric. integr. density = 93.999982899153
Total iterative time = 217.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000043 0.000026 -0.000032
2 N -2.591102 -1.009237 -4.004061 -0.000059 0.000219 0.000139
3 O -4.291746 0.531948 -5.393206 0.000083 -0.000182 0.000061
4 H -4.803740 -0.646250 -6.728726 0.000003 0.000058 0.000059
5 C -1.533730 0.123698 -1.973717 0.000040 -0.000212 -0.000205
6 C -2.107704 2.690455 -1.313794 -0.001325 -0.000222 -0.001290
7 C -0.994356 3.753778 0.747576 0.002988 -0.000788 0.002134
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 14016.9 date: Wed Apr 7 19:55:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36651E-07
Largest S eigenvalue : 8.34689E-06
Time after variat. SCF: 14021.9
Time prior to 1st pass: 14022.0
Total DFT energy = -715.945198480363
One electron energy = -2505.920222451836
Coulomb energy = 1109.503313601182
Exchange-Corr. energy = -89.829683176617
Nuclear repulsion energy = 770.301393546908
Numeric. integr. density = 93.999983090828
Total iterative time = 217.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000038 0.000069 -0.000019
2 N -2.591102 -1.009237 -4.004061 -0.000167 0.000075 0.000012
3 O -4.291746 0.531948 -5.393206 0.000121 -0.000194 0.000081
4 H -4.803740 -0.646250 -6.728726 -0.000010 0.000063 0.000053
5 C -1.533730 0.123698 -1.973717 -0.000139 0.000116 -0.000127
6 C -2.107704 2.690455 -1.313794 0.001392 0.000392 0.001402
7 C -1.014356 3.753778 0.747576 -0.003180 0.000776 -0.002404
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 14340.8 date: Wed Apr 7 20:01:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36640E-07
Largest S eigenvalue : 8.46059E-06
Time after variat. SCF: 14345.8
Time prior to 1st pass: 14345.9
Total DFT energy = -715.945183821544
One electron energy = -2505.772188021944
Coulomb energy = 1109.428545996335
Exchange-Corr. energy = -89.828777041611
Nuclear repulsion energy = 770.227235245676
Numeric. integr. density = 93.999982290512
Total iterative time = 217.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000023 0.000055 -0.000045
2 N -2.591102 -1.009237 -4.004061 -0.000061 0.000090 0.000093
3 O -4.291746 0.531948 -5.393206 0.000104 -0.000189 0.000077
4 H -4.803740 -0.646250 -6.728726 -0.000006 0.000065 0.000053
5 C -1.533730 0.123698 -1.973717 -0.000160 -0.000275 -0.000465
6 C -2.107704 2.690455 -1.313794 -0.000452 -0.001550 -0.001240
7 C -1.004356 3.763778 0.747576 -0.000901 0.006267 0.001701
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 14660.3 date: Wed Apr 7 20:06:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36720E-07
Largest S eigenvalue : 8.17552E-06
Time after variat. SCF: 14665.3
Time prior to 1st pass: 14665.4
Total DFT energy = -715.945184369503
One electron energy = -2506.192496162904
Coulomb energy = 1109.639772062996
Exchange-Corr. energy = -89.830273820846
Nuclear repulsion energy = 770.437813551251
Numeric. integr. density = 93.999983672363
Total iterative time = 218.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000059 0.000039 -0.000007
2 N -2.591102 -1.009237 -4.004061 -0.000168 0.000215 0.000060
3 O -4.291746 0.531948 -5.393206 0.000105 -0.000193 0.000068
4 H -4.803740 -0.646250 -6.728726 -0.000001 0.000058 0.000059
5 C -1.533730 0.123698 -1.973717 0.000061 0.000178 0.000135
6 C -2.107704 2.690455 -1.313794 0.000531 0.001705 0.001349
7 C -1.004356 3.743778 0.747576 0.000665 -0.006159 -0.001946
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 14974.8 date: Wed Apr 7 20:11:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36142E-07
Largest S eigenvalue : 8.36927E-06
Time after variat. SCF: 14979.8
Time prior to 1st pass: 14979.9
Total DFT energy = -715.945191313175
One electron energy = -2505.948635842125
Coulomb energy = 1109.516880585114
Exchange-Corr. energy = -89.828859061749
Nuclear repulsion energy = 770.315423005586
Numeric. integr. density = 93.999982566890
Total iterative time = 209.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000035 0.000032 -0.000042
2 N -2.591102 -1.009237 -4.004061 -0.000058 0.000180 0.000202
3 O -4.291746 0.531948 -5.393206 0.000088 -0.000174 0.000052
4 H -4.803740 -0.646250 -6.728726 -0.000000 0.000059 0.000062
5 C -1.533730 0.123698 -1.973717 -0.000057 -0.000423 -0.000335
6 C -2.107704 2.690455 -1.313794 -0.001390 -0.000950 -0.002910
7 C -1.004356 3.753778 0.757576 0.002149 0.001810 0.004938
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 15288.4 date: Wed Apr 7 20:16:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37604E-07
Largest S eigenvalue : 8.26447E-06
Time after variat. SCF: 15293.4
Time prior to 1st pass: 15293.5
Total DFT energy = -715.945187909494
One electron energy = -2506.016518605200
Coulomb energy = 1109.551775012792
Exchange-Corr. energy = -89.830173531979
Nuclear repulsion energy = 770.349729214894
Numeric. integr. density = 93.999983397698
Total iterative time = 203.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000046 0.000075 -0.000002
2 N -2.591102 -1.009237 -4.004061 -0.000171 0.000119 -0.000052
3 O -4.291746 0.531948 -5.393206 0.000124 -0.000212 0.000095
4 H -4.803740 -0.646250 -6.728726 -0.000005 0.000065 0.000053
5 C -1.533730 0.123698 -1.973717 -0.000043 0.000323 -0.000002
6 C -2.107704 2.690455 -1.313794 0.001504 0.001147 0.003063
7 C -1.004356 3.753778 0.737576 -0.002396 -0.001845 -0.005274
8 C 0.780652 2.385487 2.367926 0.000000 0.000000 0.000000
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 15596.6 date: Wed Apr 7 20:22:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.38106E-07
Largest S eigenvalue : 8.36711E-06
Time after variat. SCF: 15601.7
Time prior to 1st pass: 15601.8
Total DFT energy = -715.945197240996
One electron energy = -2506.003388732494
Coulomb energy = 1109.545546894667
Exchange-Corr. energy = -89.830190802047
Nuclear repulsion energy = 770.342835398878
Numeric. integr. density = 93.999982583219
Total iterative time = 206.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000047 0.000074 -0.000007
2 N -2.591102 -1.009237 -4.004061 -0.000162 0.000128 0.000026
3 O -4.291746 0.531948 -5.393206 0.000100 -0.000186 0.000068
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000064 0.000050
5 C -1.533730 0.123698 -1.973717 -0.000102 0.000007 -0.000071
6 C -2.107704 2.690455 -1.313794 -0.000070 -0.000051 -0.000184
7 C -1.004356 3.753778 0.747576 -0.001255 0.000576 -0.000427
8 C 0.790652 2.385487 2.367926 0.003608 -0.000210 0.002570
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 15915.0 date: Wed Apr 7 20:27:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35608E-07
Largest S eigenvalue : 8.26937E-06
Time after variat. SCF: 15920.0
Time prior to 1st pass: 15920.1
Total DFT energy = -715.945196009761
One electron energy = -2505.960692049170
Coulomb energy = 1109.522510296391
Exchange-Corr. energy = -89.828845531882
Nuclear repulsion energy = 770.321831274900
Numeric. integr. density = 93.999983424850
Total iterative time = 213.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000034 0.000024 -0.000043
2 N -2.591102 -1.009237 -4.004061 -0.000068 0.000168 0.000121
3 O -4.291746 0.531948 -5.393206 0.000108 -0.000195 0.000077
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000058 0.000061
5 C -1.533730 0.123698 -1.973717 0.000002 -0.000105 -0.000263
6 C -2.107704 2.690455 -1.313794 0.000139 0.000210 0.000278
7 C -1.004356 3.753778 0.747576 0.001051 -0.000567 0.000173
8 C 0.770652 2.385487 2.367926 -0.003783 0.000313 -0.002487
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 16236.9 date: Wed Apr 7 20:32:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.38650E-07
Largest S eigenvalue : 8.27321E-06
Time after variat. SCF: 16241.9
Time prior to 1st pass: 16242.0
Total DFT energy = -715.945190351428
One electron energy = -2505.896839276415
Coulomb energy = 1109.492007182144
Exchange-Corr. energy = -89.830212724008
Nuclear repulsion energy = 770.289854466851
Numeric. integr. density = 93.999983782475
Total iterative time = 181.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000060 -0.000144 -0.000109
2 N -2.591102 -1.009237 -4.004061 -0.000138 0.000280 0.000128
3 O -4.291746 0.531948 -5.393206 0.000119 -0.000185 0.000094
4 H -4.803740 -0.646250 -6.728726 -0.000012 0.000040 0.000030
5 C -1.533730 0.123698 -1.973717 0.000015 -0.000111 -0.000059
6 C -2.107704 2.690455 -1.313794 -0.000028 0.000383 0.000124
7 C -1.004356 3.753778 0.747576 0.000422 -0.001485 0.000120
8 C 0.780652 2.395487 2.367926 -0.000319 0.004825 0.001456
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 16518.7 date: Wed Apr 7 20:37:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.34510E-07
Largest S eigenvalue : 8.35976E-06
Time after variat. SCF: 16523.8
Time prior to 1st pass: 16523.9
Total DFT energy = -715.945191196152
One electron energy = -2506.066467495273
Coulomb energy = 1109.575047997288
Exchange-Corr. energy = -89.829018892233
Nuclear repulsion energy = 770.375247194066
Numeric. integr. density = 93.999982152692
Total iterative time = 219.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000041 0.000064 -0.000014
2 N -2.591102 -1.009237 -4.004061 -0.000100 0.000218 0.000121
3 O -4.291746 0.531948 -5.393206 0.000081 -0.000193 0.000042
4 H -4.803740 -0.646250 -6.728726 -0.000003 0.000068 0.000063
5 C -1.533730 0.123698 -1.973717 -0.000094 0.000002 -0.000254
6 C -2.107704 2.690455 -1.313794 0.000120 -0.000195 0.000017
7 C -1.004356 3.753778 0.747576 -0.000632 0.001491 -0.000398
8 C 0.780652 2.375487 2.367926 0.000184 -0.004802 -0.001371
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 16841.6 date: Wed Apr 7 20:42:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.40130E-07
Largest S eigenvalue : 8.35546E-06
Time after variat. SCF: 16846.6
Time prior to 1st pass: 16846.7
Total DFT energy = -715.945185144870
One electron energy = -2505.962965853882
Coulomb energy = 1109.525937904567
Exchange-Corr. energy = -89.830954916498
Nuclear repulsion energy = 770.322797720943
Numeric. integr. density = 93.999982961027
Total iterative time = 258.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000045 0.000078 0.000000
2 N -2.591102 -1.009237 -4.004061 -0.000168 0.000114 -0.000034
3 O -4.291746 0.531948 -5.393206 0.000123 -0.000201 0.000093
4 H -4.803740 -0.646250 -6.728726 -0.000009 0.000060 0.000053
5 C -1.533730 0.123698 -1.973717 0.000036 0.000044 -0.000103
6 C -2.107704 2.690455 -1.313794 -0.000171 0.000047 -0.000232
7 C -1.004356 3.753778 0.747576 -0.000427 0.000333 -0.001077
8 C 0.780652 2.385487 2.377926 0.002473 0.001473 0.005945
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 17206.7 date: Wed Apr 7 20:48:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.33267E-07
Largest S eigenvalue : 8.28113E-06
Time after variat. SCF: 17211.7
Time prior to 1st pass: 17211.8
Total DFT energy = -715.945186424953
One electron energy = -2506.001023173154
Coulomb energy = 1109.541606909824
Exchange-Corr. energy = -89.828213818189
Nuclear repulsion energy = 770.342443656566
Numeric. integr. density = 93.999983127157
Total iterative time = 213.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000036 0.000027 -0.000046
2 N -2.591102 -1.009237 -4.004061 -0.000070 0.000193 0.000177
3 O -4.291746 0.531948 -5.393206 0.000095 -0.000192 0.000058
4 H -4.803740 -0.646250 -6.728726 0.000003 0.000064 0.000061
5 C -1.533730 0.123698 -1.973717 -0.000140 -0.000149 -0.000242
6 C -2.107704 2.690455 -1.313794 0.000242 0.000113 0.000326
7 C -1.004356 3.753778 0.747576 0.000224 -0.000318 0.000813
8 C 0.780652 2.385487 2.357926 -0.002581 -0.001322 -0.005787
9 C 1.274346 -0.248947 1.554241 0.000000 0.000000 0.000000
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 17526.2 date: Wed Apr 7 20:54:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.41764E-07
Largest S eigenvalue : 8.34144E-06
Time after variat. SCF: 17531.2
Time prior to 1st pass: 17531.3
Total DFT energy = -715.945199392455
One electron energy = -2505.965529136550
Coulomb energy = 1109.523941382418
Exchange-Corr. energy = -89.829152770525
Nuclear repulsion energy = 770.325541132202
Numeric. integr. density = 93.999983367309
Total iterative time = 210.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000039 0.000046 -0.000023
2 N -2.591102 -1.009237 -4.004061 -0.000105 0.000189 0.000097
3 O -4.291746 0.531948 -5.393206 0.000109 -0.000195 0.000055
4 H -4.803740 -0.646250 -6.728726 -0.000006 0.000063 0.000053
5 C -1.533730 0.123698 -1.973717 -0.000260 -0.000060 -0.000445
6 C -2.107704 2.690455 -1.313794 0.000041 0.000044 0.000027
7 C -1.004356 3.753778 0.747576 -0.000095 0.000252 -0.000103
8 C 0.780652 2.385487 2.367926 -0.000949 0.000335 -0.000088
9 C 1.284346 -0.248947 1.554241 0.003175 -0.000395 0.002118
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 17839.2 date: Wed Apr 7 20:59:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.31997E-07
Largest S eigenvalue : 8.29643E-06
Time after variat. SCF: 17844.2
Time prior to 1st pass: 17844.3
Total DFT energy = -715.945198950666
One electron energy = -2505.998816400524
Coulomb energy = 1109.544252698611
Exchange-Corr. energy = -89.829875614653
Nuclear repulsion energy = 770.339240365901
Numeric. integr. density = 93.999982603685
Total iterative time = 211.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000042 0.000052 -0.000027
2 N -2.591102 -1.009237 -4.004061 -0.000124 0.000105 0.000052
3 O -4.291746 0.531948 -5.393206 0.000099 -0.000184 0.000090
4 H -4.803740 -0.646250 -6.728726 0.000000 0.000059 0.000060
5 C -1.533730 0.123698 -1.973717 0.000158 -0.000035 0.000113
6 C -2.107704 2.690455 -1.313794 0.000028 0.000114 0.000066
7 C -1.004356 3.753778 0.747576 -0.000125 -0.000231 -0.000171
8 C 0.780652 2.385487 2.367926 0.000789 -0.000264 0.000157
9 C 1.264346 -0.248947 1.554241 -0.003211 0.000096 -0.002336
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 18165.2 date: Wed Apr 7 21:04:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.41524E-07
Largest S eigenvalue : 8.25151E-06
Time after variat. SCF: 18170.2
Time prior to 1st pass: 18170.3
Total DFT energy = -715.945193487741
One electron energy = -2505.995279441288
Coulomb energy = 1109.541489232841
Exchange-Corr. energy = -89.829304914377
Nuclear repulsion energy = 770.337901635082
Numeric. integr. density = 93.999983975930
Total iterative time = 216.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000034 0.000024 -0.000044
2 N -2.591102 -1.009237 -4.004061 -0.000026 0.000153 0.000188
3 O -4.291746 0.531948 -5.393206 0.000080 -0.000151 0.000054
4 H -4.803740 -0.646250 -6.728726 0.000003 0.000059 0.000063
5 C -1.533730 0.123698 -1.973717 -0.000138 0.000128 -0.000180
6 C -2.107704 2.690455 -1.313794 0.000054 -0.000014 0.000017
7 C -1.004356 3.753778 0.747576 0.000067 -0.000190 -0.000063
8 C 0.780652 2.385487 2.367926 0.000326 -0.001444 0.000107
9 C 1.274346 -0.238947 1.554241 -0.000280 0.004511 0.001328
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 18489.3 date: Wed Apr 7 21:10:14 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.31664E-07
Largest S eigenvalue : 8.38587E-06
Time after variat. SCF: 18494.3
Time prior to 1st pass: 18494.4
Total DFT energy = -715.945190629121
One electron energy = -2505.969738107083
Coulomb energy = 1109.527050615314
Exchange-Corr. energy = -89.829741602221
Nuclear repulsion energy = 770.327238464868
Numeric. integr. density = 93.999981913057
Total iterative time = 215.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000047 0.000077 -0.000004
2 N -2.591102 -1.009237 -4.004061 -0.000200 0.000137 -0.000040
3 O -4.291746 0.531948 -5.393206 0.000125 -0.000227 0.000089
4 H -4.803740 -0.646250 -6.728726 -0.000010 0.000063 0.000049
5 C -1.533730 0.123698 -1.973717 0.000036 -0.000224 -0.000157
6 C -2.107704 2.690455 -1.313794 0.000014 0.000171 0.000073
7 C -1.004356 3.753778 0.747576 -0.000282 0.000212 -0.000208
8 C 0.780652 2.385487 2.367926 -0.000469 0.001457 -0.000050
9 C 1.274346 -0.258947 1.554241 0.000211 -0.004726 -0.001533
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 18813.9 date: Wed Apr 7 21:15:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.43527E-07
Largest S eigenvalue : 8.30253E-06
Time after variat. SCF: 18818.9
Time prior to 1st pass: 18819.0
Total DFT energy = -715.945190631142
One electron energy = -2505.967007002280
Coulomb energy = 1109.524432305610
Exchange-Corr. energy = -89.828944916505
Nuclear repulsion energy = 770.326328982033
Numeric. integr. density = 93.999984196940
Total iterative time = 215.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000042 0.000026 -0.000041
2 N -2.591102 -1.009237 -4.004061 -0.000072 0.000223 0.000185
3 O -4.291746 0.531948 -5.393206 0.000083 -0.000193 0.000057
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000063 0.000056
5 C -1.533730 0.123698 -1.973717 -0.000367 0.000026 -0.000549
6 C -2.107704 2.690455 -1.313794 0.000044 -0.000023 0.000008
7 C -1.004356 3.753778 0.747576 -0.000113 0.000166 0.000032
8 C 0.780652 2.385487 2.367926 -0.000144 -0.000021 -0.000726
9 C 1.274346 -0.248947 1.564241 0.002180 0.001271 0.005003
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 19140.1 date: Wed Apr 7 21:21:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.29820E-07
Largest S eigenvalue : 8.33389E-06
Time after variat. SCF: 19145.1
Time prior to 1st pass: 19145.2
Total DFT energy = -715.945187948053
One electron energy = -2505.996386628178
Coulomb energy = 1109.542567158093
Exchange-Corr. energy = -89.830127612546
Nuclear repulsion energy = 770.338759134577
Numeric. integr. density = 93.999981796886
Total iterative time = 176.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000046 0.000024 -0.000027
2 N -2.591102 -1.009237 -4.004061 -0.000168 0.000135 -0.000017
3 O -4.291746 0.531948 -5.393206 0.000126 -0.000191 0.000087
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000056 0.000053
5 C -1.533730 0.123698 -1.973717 0.000287 -0.000132 0.000233
6 C -2.107704 2.690455 -1.313794 0.000031 0.000186 0.000096
7 C -1.004356 3.753778 0.747576 -0.000105 -0.000151 -0.000309
8 C 0.780652 2.385487 2.367926 -0.000016 0.000062 0.000782
9 C 1.274346 -0.248947 1.544241 -0.002281 -0.001593 -0.005299
10 C 0.191087 -1.343103 -0.491220 0.000000 0.000000 0.000000
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 19423.7 date: Wed Apr 7 21:25:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35271E-07
Largest S eigenvalue : 8.31495E-06
Time after variat. SCF: 19428.7
Time prior to 1st pass: 19428.7
Total DFT energy = -715.945197718634
One electron energy = -2505.957692121996
Coulomb energy = 1109.522064473849
Exchange-Corr. energy = -89.829611502157
Nuclear repulsion energy = 770.320041431670
Numeric. integr. density = 93.999983060595
Total iterative time = 217.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000021 0.000099 -0.000001
2 N -2.591102 -1.009237 -4.004061 -0.000361 0.000094 -0.000255
3 O -4.291746 0.531948 -5.393206 0.000155 -0.000199 0.000076
4 H -4.803740 -0.646250 -6.728726 0.000001 0.000066 0.000041
5 C -1.533730 0.123698 -1.973717 -0.001318 0.000653 -0.000799
6 C -2.107704 2.690455 -1.313794 0.000006 0.000299 0.000069
7 C -1.004356 3.753778 0.747576 -0.000165 -0.000011 -0.000221
8 C 0.780652 2.385487 2.367926 0.000045 -0.000154 0.000033
9 C 1.274346 -0.248947 1.554241 -0.001254 -0.000516 -0.001376
10 C 0.201087 -1.343103 -0.491220 0.003393 -0.000957 0.002466
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 19744.4 date: Wed Apr 7 21:31:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.39246E-07
Largest S eigenvalue : 8.32010E-06
Time after variat. SCF: 19749.4
Time prior to 1st pass: 19749.5
Total DFT energy = -715.945199096199
One electron energy = -2506.006348177978
Coulomb energy = 1109.545803969219
Exchange-Corr. energy = -89.829437852206
Nuclear repulsion energy = 770.344782964765
Numeric. integr. density = 93.999982953905
Total iterative time = 178.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000066 -0.000078 -0.000083
2 N -2.591102 -1.009237 -4.004061 0.000147 0.000243 0.000447
3 O -4.291746 0.531948 -5.393206 0.000028 -0.000152 0.000053
4 H -4.803740 -0.646250 -6.728726 -0.000015 0.000047 0.000057
5 C -1.533730 0.123698 -1.973717 0.001242 -0.000757 0.000507
6 C -2.107704 2.690455 -1.313794 0.000077 -0.000138 0.000046
7 C -1.004356 3.753778 0.747576 -0.000049 0.000027 -0.000050
8 C 0.780652 2.385487 2.367926 -0.000180 0.000248 0.000082
9 C 1.274346 -0.248947 1.554241 0.001193 0.000238 0.001132
10 C 0.181087 -1.343103 -0.491220 -0.003258 0.000986 -0.002332
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 20027.3 date: Wed Apr 7 21:35:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.25894E-07
Largest S eigenvalue : 8.31680E-06
Time after variat. SCF: 20032.3
Time prior to 1st pass: 20032.4
Total DFT energy = -715.945183222793
One electron energy = -2506.134712984594
Coulomb energy = 1109.610696895557
Exchange-Corr. energy = -89.830465152251
Nuclear repulsion energy = 770.409298018495
Numeric. integr. density = 93.999982881708
Total iterative time = 177.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000037 -0.000059 -0.000081
2 N -2.591102 -1.009237 -4.004061 -0.000199 0.000405 0.000117
3 O -4.291746 0.531948 -5.393206 0.000063 -0.000189 -0.000006
4 H -4.803740 -0.646250 -6.728726 -0.000011 0.000066 0.000038
5 C -1.533730 0.123698 -1.973717 0.000808 -0.001626 0.000370
6 C -2.107704 2.690455 -1.313794 0.000260 -0.000175 0.000179
7 C -1.004356 3.753778 0.747576 -0.000073 0.000013 -0.000087
8 C 0.780652 2.385487 2.367926 -0.000208 0.000013 -0.000173
9 C 1.274346 -0.248947 1.554241 -0.000579 -0.001825 -0.001535
10 C 0.191087 -1.333103 -0.491220 -0.000870 0.006352 0.001704
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 20319.4 date: Wed Apr 7 21:40:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.47590E-07
Largest S eigenvalue : 8.31859E-06
Time after variat. SCF: 20324.4
Time prior to 1st pass: 20324.5
Total DFT energy = -715.945183004429
One electron energy = -2505.829602900380
Coulomb energy = 1109.457352838655
Exchange-Corr. energy = -89.828593571201
Nuclear repulsion energy = 770.255660628498
Numeric. integr. density = 93.999983120513
Total iterative time = 210.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000054 0.000057 -0.000012
2 N -2.591102 -1.009237 -4.004061 -0.000023 -0.000025 0.000089
3 O -4.291746 0.531948 -5.393206 0.000125 -0.000169 0.000137
4 H -4.803740 -0.646250 -6.728726 -0.000003 0.000046 0.000058
5 C -1.533730 0.123698 -1.973717 -0.000882 0.001527 -0.000675
6 C -2.107704 2.690455 -1.313794 -0.000175 0.000332 -0.000067
7 C -1.004356 3.753778 0.747576 -0.000145 -0.000000 -0.000191
8 C 0.780652 2.385487 2.367926 0.000082 0.000063 0.000292
9 C 1.274346 -0.248947 1.554241 0.000501 0.001557 0.001283
10 C 0.191087 -1.353103 -0.491220 0.001053 -0.006439 -0.001578
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 20640.3 date: Wed Apr 7 21:46:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.31035E-07
Largest S eigenvalue : 8.31451E-06
Time after variat. SCF: 20645.4
Time prior to 1st pass: 20645.5
Total DFT energy = -715.945188165885
One electron energy = -2506.034769202087
Coulomb energy = 1109.560839241684
Exchange-Corr. energy = -89.830192118840
Nuclear repulsion energy = 770.358933913359
Numeric. integr. density = 93.999982895151
Total iterative time = 213.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000029 0.000113 -0.000020
2 N -2.591102 -1.009237 -4.004061 -0.000459 0.000186 -0.000386
3 O -4.291746 0.531948 -5.393206 0.000096 -0.000233 0.000084
4 H -4.803740 -0.646250 -6.728726 -0.000022 0.000065 0.000052
5 C -1.533730 0.123698 -1.973717 -0.000614 0.000297 -0.001227
6 C -2.107704 2.690455 -1.313794 0.000053 0.000204 0.000187
7 C -1.004356 3.753778 0.747576 -0.000160 -0.000015 -0.000220
8 C 0.780652 2.385487 2.367926 -0.000065 -0.000259 -0.000060
9 C 1.274346 -0.248947 1.554241 -0.001401 -0.001350 -0.003038
10 C 0.191087 -1.343103 -0.481220 0.002495 0.001653 0.005321
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 20967.0 date: Wed Apr 7 21:51:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.42808E-07
Largest S eigenvalue : 8.32022E-06
Time after variat. SCF: 20972.0
Time prior to 1st pass: 20972.1
Total DFT energy = -715.945189735665
One electron energy = -2505.929931919680
Coulomb energy = 1109.507378068774
Exchange-Corr. energy = -89.828928642163
Nuclear repulsion energy = 770.306292757405
Numeric. integr. density = 93.999983088487
Total iterative time = 175.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000063 -0.000130 -0.000078
2 N -2.591102 -1.009237 -4.004061 0.000237 0.000199 0.000591
3 O -4.291746 0.531948 -5.393206 0.000090 -0.000122 0.000047
4 H -4.803740 -0.646250 -6.728726 0.000007 0.000045 0.000043
5 C -1.533730 0.123698 -1.973717 0.000542 -0.000392 0.000924
6 C -2.107704 2.690455 -1.313794 0.000033 -0.000033 -0.000065
7 C -1.004356 3.753778 0.747576 -0.000053 0.000025 -0.000053
8 C 0.780652 2.385487 2.367926 -0.000070 0.000351 0.000178
9 C 1.274346 -0.248947 1.554241 0.001290 0.001043 0.002745
10 C 0.191087 -1.343103 -0.501220 -0.002305 -0.001594 -0.005104
11 N 3.061920 -1.704620 3.114616 0.000000 0.000000 0.000000
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 21248.1 date: Wed Apr 7 21:56:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35947E-07
Largest S eigenvalue : 8.33391E-06
Time after variat. SCF: 21253.0
Time prior to 1st pass: 21253.1
Total DFT energy = -715.945182189453
One electron energy = -2505.928815077322
Coulomb energy = 1109.508824002383
Exchange-Corr. energy = -89.830777575618
Nuclear repulsion energy = 770.305586461103
Numeric. integr. density = 93.999982826781
Total iterative time = 210.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000044 0.000035 -0.000026
2 N -2.591102 -1.009237 -4.004061 -0.000113 0.000162 0.000047
3 O -4.291746 0.531948 -5.393206 0.000104 -0.000193 0.000092
4 H -4.803740 -0.646250 -6.728726 -0.000009 0.000056 0.000048
5 C -1.533730 0.123698 -1.973717 0.000039 -0.000040 -0.000168
6 C -2.107704 2.690455 -1.313794 0.000042 0.000084 0.000067
7 C -1.004356 3.753778 0.747576 -0.000090 -0.000012 -0.000157
8 C 0.780652 2.385487 2.367926 -0.000074 0.000253 0.000121
9 C 1.274346 -0.248947 1.554241 -0.000760 0.000068 -0.000446
10 C 0.191087 -1.343103 -0.491220 -0.000086 0.000056 -0.000085
11 N 3.071920 -1.704620 3.114616 0.006980 0.000099 -0.000850
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 21566.6 date: Wed Apr 7 22:01:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37087E-07
Largest S eigenvalue : 8.30050E-06
Time after variat. SCF: 21571.6
Time prior to 1st pass: 21571.7
Total DFT energy = -715.945174470710
One electron energy = -2506.035608709443
Coulomb energy = 1109.558879285200
Exchange-Corr. energy = -89.828443038013
Nuclear repulsion energy = 770.359997991546
Numeric. integr. density = 93.999983150905
Total iterative time = 214.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000034 0.000092 -0.000012
2 N -2.591102 -1.009237 -4.004061 -0.000113 0.000108 0.000092
3 O -4.291746 0.531948 -5.393206 0.000107 -0.000191 0.000055
4 H -4.803740 -0.646250 -6.728726 0.000004 0.000069 0.000068
5 C -1.533730 0.123698 -1.973717 -0.000140 -0.000056 -0.000167
6 C -2.107704 2.690455 -1.313794 0.000026 0.000067 0.000019
7 C -1.004356 3.753778 0.747576 -0.000130 0.000036 -0.000118
8 C 0.780652 2.385487 2.367926 -0.000092 -0.000194 -0.000068
9 C 1.274346 -0.248947 1.554241 0.000724 -0.000360 0.000240
10 C 0.191087 -1.343103 -0.491220 0.000239 -0.000075 0.000213
11 N 3.051920 -1.704620 3.114616 -0.007656 -0.000514 0.001359
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 21899.1 date: Wed Apr 7 22:07:04 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37073E-07
Largest S eigenvalue : 8.30671E-06
Time after variat. SCF: 21904.1
Time prior to 1st pass: 21904.2
Total DFT energy = -715.945196154333
One electron energy = -2506.042750677313
Coulomb energy = 1109.563509529146
Exchange-Corr. energy = -89.828661142371
Nuclear repulsion energy = 770.362706136205
Numeric. integr. density = 93.999982934520
Total iterative time = 213.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000038 0.000052 -0.000025
2 N -2.591102 -1.009237 -4.004061 -0.000107 0.000184 0.000089
3 O -4.291746 0.531948 -5.393206 0.000093 -0.000202 0.000060
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000066 0.000063
5 C -1.533730 0.123698 -1.973717 -0.000067 -0.000062 -0.000249
6 C -2.107704 2.690455 -1.313794 0.000027 0.000062 0.000030
7 C -1.004356 3.753778 0.747576 -0.000109 -0.000034 -0.000176
8 C 0.780652 2.385487 2.367926 0.000169 -0.000167 0.000240
9 C 1.274346 -0.248947 1.554241 0.000264 -0.001268 -0.000149
10 C 0.191087 -1.343103 -0.491220 -0.000003 0.000154 0.000055
11 N 3.061920 -1.694620 3.114616 -0.000131 0.003944 -0.001994
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 22225.4 date: Wed Apr 7 22:12:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35962E-07
Largest S eigenvalue : 8.32838E-06
Time after variat. SCF: 22230.5
Time prior to 1st pass: 22230.6
Total DFT energy = -715.945192342909
One electron energy = -2505.921125892236
Coulomb energy = 1109.504473577553
Exchange-Corr. energy = -89.830365296181
Nuclear repulsion energy = 770.301825267955
Numeric. integr. density = 93.999983035654
Total iterative time = 211.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000042 0.000051 -0.000022
2 N -2.591102 -1.009237 -4.004061 -0.000123 0.000113 0.000058
3 O -4.291746 0.531948 -5.393206 0.000118 -0.000182 0.000087
4 H -4.803740 -0.646250 -6.728726 -0.000005 0.000056 0.000051
5 C -1.533730 0.123698 -1.973717 -0.000034 -0.000035 -0.000086
6 C -2.107704 2.690455 -1.313794 0.000042 0.000094 0.000061
7 C -1.004356 3.753778 0.747576 -0.000111 0.000057 -0.000101
8 C 0.780652 2.385487 2.367926 -0.000327 0.000234 -0.000171
9 C 1.274346 -0.248947 1.554241 -0.000307 0.000982 -0.000062
10 C 0.191087 -1.343103 -0.491220 0.000157 -0.000171 0.000075
11 N 3.061920 -1.714620 3.114616 -0.000769 -0.004385 0.002588
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 22550.2 date: Wed Apr 7 22:17:55 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36243E-07
Largest S eigenvalue : 8.33405E-06
Time after variat. SCF: 22555.3
Time prior to 1st pass: 22555.4
Total DFT energy = -715.945186215435
One electron energy = -2505.945277292185
Coulomb energy = 1109.517352008728
Exchange-Corr. energy = -89.830523852164
Nuclear repulsion energy = 770.313262920187
Numeric. integr. density = 93.999982786279
Total iterative time = 221.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000046 0.000022 -0.000033
2 N -2.591102 -1.009237 -4.004061 -0.000148 0.000177 0.000074
3 O -4.291746 0.531948 -5.393206 0.000117 -0.000188 0.000074
4 H -4.803740 -0.646250 -6.728726 -0.000009 0.000056 0.000044
5 C -1.533730 0.123698 -1.973717 -0.000064 -0.000096 -0.000115
6 C -2.107704 2.690455 -1.313794 0.000048 0.000084 0.000061
7 C -1.004356 3.753778 0.747576 -0.000117 -0.000059 -0.000158
8 C 0.780652 2.385487 2.367926 0.000031 0.000201 0.000303
9 C 1.274346 -0.248947 1.554241 -0.000325 -0.000293 -0.001003
10 C 0.191087 -1.343103 -0.491220 -0.000162 0.000183 -0.000161
11 N 3.061920 -1.704620 3.124616 -0.001565 -0.002523 0.005528
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 22875.4 date: Wed Apr 7 22:23:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36773E-07
Largest S eigenvalue : 8.30048E-06
Time after variat. SCF: 22880.4
Time prior to 1st pass: 22880.5
Total DFT energy = -715.945191698605
One electron energy = -2506.018749112051
Coulomb energy = 1109.550575322466
Exchange-Corr. energy = -89.828648854509
Nuclear repulsion energy = 770.351630945490
Numeric. integr. density = 93.999983184660
Total iterative time = 212.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000044 -0.000003 -0.000049
2 N -2.591102 -1.009237 -4.004061 -0.000087 0.000199 0.000112
3 O -4.291746 0.531948 -5.393206 0.000084 -0.000185 0.000065
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000059 0.000059
5 C -1.533730 0.123698 -1.973717 -0.000029 0.000001 -0.000208
6 C -2.107704 2.690455 -1.313794 0.000027 0.000087 0.000048
7 C -1.004356 3.753778 0.747576 -0.000102 0.000075 -0.000121
8 C 0.780652 2.385487 2.367926 -0.000170 -0.000121 -0.000200
9 C 1.274346 -0.248947 1.554241 0.000271 0.000005 0.000779
10 C 0.191087 -1.343103 -0.491220 0.000333 -0.000193 0.000315
11 N 3.061920 -1.704620 3.104616 0.000656 0.002028 -0.004906
12 O 5.315622 -1.492977 2.579376 0.000000 0.000000 0.000000
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 23196.7 date: Wed Apr 7 22:28:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36052E-07
Largest S eigenvalue : 8.31260E-06
Time after variat. SCF: 23201.6
Time prior to 1st pass: 23201.7
Total DFT energy = -715.945182760390
One electron energy = -2505.565923530845
Coulomb energy = 1109.325124215986
Exchange-Corr. energy = -89.825253090080
Nuclear repulsion energy = 770.120869644548
Numeric. integr. density = 93.999983682856
Total iterative time = 213.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000047 0.000012 -0.000041
2 N -2.591102 -1.009237 -4.004061 -0.000113 0.000197 0.000095
3 O -4.291746 0.531948 -5.393206 0.000091 -0.000190 0.000060
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000061 0.000059
5 C -1.533730 0.123698 -1.973717 -0.000036 -0.000052 -0.000196
6 C -2.107704 2.690455 -1.313794 0.000028 0.000079 0.000043
7 C -1.004356 3.753778 0.747576 -0.000098 0.000028 -0.000126
8 C 0.780652 2.385487 2.367926 -0.000125 -0.000021 -0.000034
9 C 1.274346 -0.248947 1.554241 -0.000586 -0.000036 -0.000135
10 C 0.191087 -1.343103 -0.491220 0.000082 0.000022 0.000083
11 N 3.061920 -1.704620 3.114616 -0.005246 -0.000330 0.000993
12 O 5.325622 -1.492977 2.579376 0.006112 0.000337 -0.001205
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 23520.4 date: Wed Apr 7 22:34:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36983E-07
Largest S eigenvalue : 8.32214E-06
Time after variat. SCF: 23525.5
Time prior to 1st pass: 23525.6
Total DFT energy = -715.945188104073
One electron energy = -2506.400191981138
Coulomb energy = 1109.743796995799
Exchange-Corr. energy = -89.833966816673
Nuclear repulsion energy = 770.545173697939
Numeric. integr. density = 93.999982284243
Total iterative time = 210.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000041 0.000029 -0.000032
2 N -2.591102 -1.009237 -4.004061 -0.000121 0.000163 0.000082
3 O -4.291746 0.531948 -5.393206 0.000115 -0.000190 0.000082
4 H -4.803740 -0.646250 -6.728726 -0.000006 0.000056 0.000047
5 C -1.533730 0.123698 -1.973717 -0.000060 -0.000043 -0.000131
6 C -2.107704 2.690455 -1.313794 0.000046 0.000087 0.000061
7 C -1.004356 3.753778 0.747576 -0.000123 -0.000012 -0.000155
8 C 0.780652 2.385487 2.367926 -0.000025 0.000097 0.000120
9 C 1.274346 -0.248947 1.554241 0.000533 -0.000241 -0.000095
10 C 0.191087 -1.343103 -0.491220 0.000080 -0.000031 0.000060
11 N 3.061920 -1.704620 3.114616 0.004601 -0.000087 -0.000487
12 O 5.305622 -1.492977 2.579376 -0.005708 -0.000454 0.001136
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 23838.7 date: Wed Apr 7 22:39:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36125E-07
Largest S eigenvalue : 8.33238E-06
Time after variat. SCF: 23843.7
Time prior to 1st pass: 23843.8
Total DFT energy = -715.945212543565
One electron energy = -2506.013137024998
Coulomb energy = 1109.549787305690
Exchange-Corr. energy = -89.829135090940
Nuclear repulsion energy = 770.347272266683
Numeric. integr. density = 93.999982670919
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000039 0.000073 -0.000014
2 N -2.591102 -1.009237 -4.004061 -0.000120 0.000113 0.000057
3 O -4.291746 0.531948 -5.393206 0.000112 -0.000190 0.000079
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000062 0.000057
5 C -1.533730 0.123698 -1.973717 -0.000054 -0.000046 -0.000144
6 C -2.107704 2.690455 -1.313794 0.000034 0.000079 0.000044
7 C -1.004356 3.753778 0.747576 -0.000113 0.000024 -0.000135
8 C 0.780652 2.385487 2.367926 -0.000114 0.000010 -0.000006
9 C 1.274346 -0.248947 1.554241 0.000099 0.000058 -0.000057
10 C 0.191087 -1.343103 -0.491220 0.000100 -0.000038 0.000051
11 N 3.061920 -1.704620 3.114616 -0.000413 -0.001051 0.000514
12 O 5.315622 -1.482977 2.579376 0.000690 0.000517 -0.000547
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 24133.0 date: Wed Apr 7 22:44:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36918E-07
Largest S eigenvalue : 8.30221E-06
Time after variat. SCF: 24138.0
Time prior to 1st pass: 24138.1
Total DFT energy = -715.945211752994
One electron energy = -2505.950225464611
Coulomb energy = 1109.517799522616
Exchange-Corr. energy = -89.829965140581
Nuclear repulsion energy = 770.317179329583
Numeric. integr. density = 93.999983298598
Total iterative time = 176.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000046 -0.000008 -0.000048
2 N -2.591102 -1.009237 -4.004061 -0.000112 0.000219 0.000107
3 O -4.291746 0.531948 -5.393206 0.000095 -0.000190 0.000065
4 H -4.803740 -0.646250 -6.728726 -0.000006 0.000058 0.000052
5 C -1.533730 0.123698 -1.973717 -0.000043 -0.000052 -0.000186
6 C -2.107704 2.690455 -1.313794 0.000038 0.000084 0.000055
7 C -1.004356 3.753778 0.747576 -0.000106 -0.000005 -0.000142
8 C 0.780652 2.385487 2.367926 -0.000038 0.000062 0.000086
9 C 1.274346 -0.248947 1.554241 -0.000163 -0.000332 -0.000171
10 C 0.191087 -1.343103 -0.491220 0.000061 0.000026 0.000091
11 N 3.061920 -1.704620 3.114616 -0.000448 0.000617 0.000043
12 O 5.315622 -1.502977 2.579376 -0.000051 -0.000610 0.000419
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 24417.5 date: Wed Apr 7 22:49:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37111E-07
Largest S eigenvalue : 8.31285E-06
Time after variat. SCF: 24422.6
Time prior to 1st pass: 24422.7
Total DFT energy = -715.945210690384
One electron energy = -2506.012484486314
Coulomb energy = 1109.549396546758
Exchange-Corr. energy = -89.830385874220
Nuclear repulsion energy = 770.348263123392
Numeric. integr. density = 93.999982960865
Total iterative time = 172.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000028 0.000150 0.000017
2 N -2.591102 -1.009237 -4.004061 -0.000102 0.000054 0.000033
3 O -4.291746 0.531948 -5.393206 0.000108 -0.000201 0.000076
4 H -4.803740 -0.646250 -6.728726 0.000004 0.000071 0.000072
5 C -1.533730 0.123698 -1.973717 -0.000052 -0.000049 -0.000188
6 C -2.107704 2.690455 -1.313794 0.000021 0.000059 0.000017
7 C -1.004356 3.753778 0.747576 -0.000107 0.000036 -0.000128
8 C 0.780652 2.385487 2.367926 -0.000138 -0.000003 -0.000052
9 C 1.274346 -0.248947 1.554241 -0.000120 -0.000075 0.000037
10 C 0.191087 -1.343103 -0.491220 0.000063 -0.000029 0.000059
11 N 3.061920 -1.704620 3.114616 0.000086 0.000005 -0.000718
12 O 5.315622 -1.492977 2.589376 -0.000828 -0.000539 0.000919
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 24699.1 date: Wed Apr 7 22:53:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35927E-07
Largest S eigenvalue : 8.32176E-06
Time after variat. SCF: 24704.1
Time prior to 1st pass: 24704.2
Total DFT energy = -715.945209401500
One electron energy = -2505.951622822343
Coulomb energy = 1109.518750333265
Exchange-Corr. energy = -89.828588591215
Nuclear repulsion energy = 770.316251678794
Numeric. integr. density = 93.999982999836
Total iterative time = 178.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000031 0.000149 0.000017
2 N -2.591102 -1.009237 -4.004061 -0.000117 0.000056 0.000025
3 O -4.291746 0.531948 -5.393206 0.000123 -0.000205 0.000085
4 H -4.803740 -0.646250 -6.728726 0.000001 0.000069 0.000067
5 C -1.533730 0.123698 -1.973717 -0.000066 -0.000054 -0.000174
6 C -2.107704 2.690455 -1.313794 0.000030 0.000063 0.000029
7 C -1.004356 3.753778 0.747576 -0.000116 0.000008 -0.000141
8 C 0.780652 2.385487 2.367926 -0.000067 0.000042 0.000041
9 C 1.274346 -0.248947 1.554241 0.000087 -0.000217 -0.000238
10 C 0.191087 -1.343103 -0.491220 0.000059 -0.000007 0.000020
11 N 3.061920 -1.704620 3.114616 -0.000968 -0.000434 0.001287
12 O 5.315622 -1.492977 2.569376 0.001505 0.000436 -0.001060
13 O 2.152277 -2.966233 4.843446 0.000000 0.000000 0.000000
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 24991.7 date: Wed Apr 7 22:58:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37239E-07
Largest S eigenvalue : 8.30543E-06
Time after variat. SCF: 24996.7
Time prior to 1st pass: 24996.8
Total DFT energy = -715.945204702810
One electron energy = -2506.056188999687
Coulomb energy = 1109.570985420629
Exchange-Corr. energy = -89.831154104732
Nuclear repulsion energy = 770.371152980980
Numeric. integr. density = 93.999983044300
Total iterative time = 174.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000039 0.000065 -0.000019
2 N -2.591102 -1.009237 -4.004061 -0.000116 0.000144 0.000077
3 O -4.291746 0.531948 -5.393206 0.000108 -0.000196 0.000070
4 H -4.803740 -0.646250 -6.728726 -0.000001 0.000064 0.000061
5 C -1.533730 0.123698 -1.973717 -0.000066 -0.000056 -0.000171
6 C -2.107704 2.690455 -1.313794 0.000029 0.000073 0.000035
7 C -1.004356 3.753778 0.747576 -0.000114 0.000018 -0.000135
8 C 0.780652 2.385487 2.367926 -0.000095 0.000039 0.000011
9 C 1.274346 -0.248947 1.554241 0.000095 -0.000113 -0.000154
10 C 0.191087 -1.343103 -0.491220 0.000083 0.000003 0.000046
11 N 3.061920 -1.704620 3.114616 -0.001915 -0.000839 0.001152
12 O 5.315622 -1.492977 2.579376 -0.000104 -0.000557 0.000681
13 O 2.162277 -2.966233 4.843446 0.001943 0.001290 -0.001739
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 25273.8 date: Wed Apr 7 23:03:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35799E-07
Largest S eigenvalue : 8.32900E-06
Time after variat. SCF: 25278.9
Time prior to 1st pass: 25279.0
Total DFT energy = -715.945207367361
One electron energy = -2505.908266651023
Coulomb energy = 1109.497367894538
Exchange-Corr. energy = -89.827854553039
Nuclear repulsion energy = 770.293545942163
Numeric. integr. density = 93.999982930815
Total iterative time = 179.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000025 0.000191 0.000035
2 N -2.591102 -1.009237 -4.004061 -0.000109 0.000010 -0.000002
3 O -4.291746 0.531948 -5.393206 0.000121 -0.000207 0.000090
4 H -4.803740 -0.646250 -6.728726 0.000004 0.000073 0.000073
5 C -1.533730 0.123698 -1.973717 -0.000050 -0.000046 -0.000188
6 C -2.107704 2.690455 -1.313794 0.000024 0.000057 0.000021
7 C -1.004356 3.753778 0.747576 -0.000111 0.000024 -0.000138
8 C 0.780652 2.385487 2.367926 -0.000101 0.000019 -0.000003
9 C 1.274346 -0.248947 1.554241 -0.000131 -0.000171 -0.000054
10 C 0.191087 -1.343103 -0.491220 0.000036 -0.000038 0.000030
11 N 3.061920 -1.704620 3.114616 0.001007 0.000370 -0.000537
12 O 5.315622 -1.492977 2.579376 0.000819 0.000459 -0.000822
13 O 2.142277 -2.966233 4.843446 -0.001657 -0.000835 0.001346
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 25570.3 date: Wed Apr 7 23:08:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36252E-07
Largest S eigenvalue : 8.32850E-06
Time after variat. SCF: 25575.3
Time prior to 1st pass: 25575.4
Total DFT energy = -715.945202442588
One electron energy = -2506.239786486072
Coulomb energy = 1109.663644858273
Exchange-Corr. energy = -89.831995601626
Nuclear repulsion energy = 770.462934786837
Numeric. integr. density = 93.999982200902
Total iterative time = 211.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000040 0.000059 -0.000022
2 N -2.591102 -1.009237 -4.004061 -0.000111 0.000133 0.000059
3 O -4.291746 0.531948 -5.393206 0.000111 -0.000192 0.000085
4 H -4.803740 -0.646250 -6.728726 -0.000006 0.000058 0.000054
5 C -1.533730 0.123698 -1.973717 -0.000026 -0.000027 -0.000162
6 C -2.107704 2.690455 -1.313794 0.000037 0.000084 0.000057
7 C -1.004356 3.753778 0.747576 -0.000111 0.000010 -0.000145
8 C 0.780652 2.385487 2.367926 -0.000077 0.000048 0.000037
9 C 1.274346 -0.248947 1.554241 -0.000060 -0.000197 0.000276
10 C 0.191087 -1.343103 -0.491220 0.000085 -0.000049 0.000070
11 N 3.061920 -1.704620 3.114616 -0.001123 -0.002347 0.002224
12 O 5.315622 -1.492977 2.579376 -0.000045 0.000095 0.000112
13 O 2.152277 -2.956233 4.843446 0.001204 0.002294 -0.002714
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 25886.0 date: Wed Apr 7 23:13:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36788E-07
Largest S eigenvalue : 8.30626E-06
Time after variat. SCF: 25891.0
Time prior to 1st pass: 25891.1
Total DFT energy = -715.945207173510
One electron energy = -2505.724959062343
Coulomb energy = 1109.404770793703
Exchange-Corr. energy = -89.827037506857
Nuclear repulsion energy = 770.202018601987
Numeric. integr. density = 93.999983774240
Total iterative time = 218.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000041 0.000041 -0.000026
2 N -2.591102 -1.009237 -4.004061 -0.000120 0.000174 0.000092
3 O -4.291746 0.531948 -5.393206 0.000102 -0.000195 0.000062
4 H -4.803740 -0.646250 -6.728726 -0.000000 0.000065 0.000060
5 C -1.533730 0.123698 -1.973717 -0.000076 -0.000070 -0.000174
6 C -2.107704 2.690455 -1.313794 0.000032 0.000070 0.000034
7 C -1.004356 3.753778 0.747576 -0.000112 0.000012 -0.000135
8 C 0.780652 2.385487 2.367926 -0.000087 0.000020 0.000025
9 C 1.274346 -0.248947 1.554241 0.000004 -0.000080 -0.000495
10 C 0.191087 -1.343103 -0.491220 0.000066 0.000034 0.000056
11 N 3.061920 -1.704620 3.114616 0.000246 0.001896 -0.001617
12 O 5.315622 -1.492977 2.579376 0.000681 -0.000189 -0.000241
13 O 2.152277 -2.976233 4.843446 -0.000897 -0.001834 0.002285
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 26217.6 date: Wed Apr 7 23:19:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35966E-07
Largest S eigenvalue : 8.31689E-06
Time after variat. SCF: 26222.6
Time prior to 1st pass: 26222.7
Total DFT energy = -715.945199082529
One electron energy = -2505.659674812568
Coulomb energy = 1109.372126818154
Exchange-Corr. energy = -89.826210174556
Nuclear repulsion energy = 770.168559086441
Numeric. integr. density = 93.999983419118
Total iterative time = 207.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000042 0.000030 -0.000031
2 N -2.591102 -1.009237 -4.004061 -0.000118 0.000168 0.000085
3 O -4.291746 0.531948 -5.393206 0.000098 -0.000188 0.000062
4 H -4.803740 -0.646250 -6.728726 -0.000001 0.000063 0.000059
5 C -1.533730 0.123698 -1.973717 -0.000069 -0.000060 -0.000168
6 C -2.107704 2.690455 -1.313794 0.000031 0.000083 0.000040
7 C -1.004356 3.753778 0.747576 -0.000110 0.000032 -0.000115
8 C 0.780652 2.385487 2.367926 -0.000116 -0.000012 -0.000070
9 C 1.274346 -0.248947 1.554241 -0.000006 0.000277 -0.000385
10 C 0.191087 -1.343103 -0.491220 0.000088 -0.000004 0.000083
11 N 3.061920 -1.704620 3.114616 0.000579 0.001695 -0.002890
12 O 5.315622 -1.492977 2.579376 0.000820 0.000117 -0.000147
13 O 2.152277 -2.966233 4.853446 -0.001358 -0.002232 0.003383
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 26534.5 date: Wed Apr 7 23:24:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37070E-07
Largest S eigenvalue : 8.31784E-06
Time after variat. SCF: 26539.4
Time prior to 1st pass: 26539.5
Total DFT energy = -715.945194960166
One electron energy = -2506.305524225413
Coulomb energy = 1109.696421273785
Exchange-Corr. energy = -89.832890317021
Nuclear repulsion energy = 770.496798308483
Numeric. integr. density = 93.999982554750
Total iterative time = 212.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000045 0.000019 -0.000038
2 N -2.591102 -1.009237 -4.004061 -0.000117 0.000177 0.000083
3 O -4.291746 0.531948 -5.393206 0.000108 -0.000190 0.000081
4 H -4.803740 -0.646250 -6.728726 -0.000009 0.000055 0.000047
5 C -1.533730 0.123698 -1.973717 -0.000028 -0.000034 -0.000160
6 C -2.107704 2.690455 -1.313794 0.000042 0.000084 0.000062
7 C -1.004356 3.753778 0.747576 -0.000110 -0.000013 -0.000164
8 C 0.780652 2.385487 2.367926 -0.000031 0.000091 0.000161
9 C 1.274346 -0.248947 1.554241 -0.000055 -0.000558 0.000159
10 C 0.191087 -1.343103 -0.491220 0.000074 -0.000009 0.000059
11 N 3.061920 -1.704620 3.114616 -0.001480 -0.002207 0.003528
12 O 5.315622 -1.492977 2.579376 -0.000199 -0.000213 0.000018
13 O 2.152277 -2.966233 4.833446 0.001700 0.002768 -0.003846
14 O 1.788954 3.324980 4.249314 0.000000 0.000000 0.000000
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 26859.6 date: Wed Apr 7 23:29:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36136E-07
Largest S eigenvalue : 8.31291E-06
Time after variat. SCF: 26864.6
Time prior to 1st pass: 26864.7
Total DFT energy = -715.945206246820
One electron energy = -2505.859282666010
Coulomb energy = 1109.470767887121
Exchange-Corr. energy = -89.827552985653
Nuclear repulsion energy = 770.270861517721
Numeric. integr. density = 93.999982819646
Total iterative time = 210.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000039 0.000030 -0.000039
2 N -2.591102 -1.009237 -4.004061 -0.000088 0.000169 0.000120
3 O -4.291746 0.531948 -5.393206 0.000099 -0.000189 0.000066
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000060 0.000061
5 C -1.533730 0.123698 -1.973717 -0.000069 -0.000072 -0.000223
6 C -2.107704 2.690455 -1.313794 0.000033 0.000180 0.000065
7 C -1.004356 3.753778 0.747576 -0.000263 -0.000071 -0.000635
8 C 0.780652 2.385487 2.367926 -0.001724 -0.000689 -0.001798
9 C 1.274346 -0.248947 1.554241 0.000157 -0.000339 -0.000213
10 C 0.191087 -1.343103 -0.491220 0.000097 0.000019 0.000086
11 N 3.061920 -1.704620 3.114616 -0.000529 -0.000252 0.000260
12 O 5.315622 -1.492977 2.579376 0.000383 -0.000028 -0.000056
13 O 2.152277 -2.966233 4.843446 0.000158 0.000232 -0.000180
14 O 1.798954 3.324980 4.249314 0.001716 0.000985 0.002512
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 27183.5 date: Wed Apr 7 23:35:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36922E-07
Largest S eigenvalue : 8.32195E-06
Time after variat. SCF: 27188.5
Time prior to 1st pass: 27188.6
Total DFT energy = -715.945207695986
One electron energy = -2506.104872055906
Coulomb energy = 1109.597299025397
Exchange-Corr. energy = -89.831488640201
Nuclear repulsion energy = 770.393853974723
Numeric. integr. density = 93.999983194636
Total iterative time = 213.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000042 0.000073 -0.000009
2 N -2.591102 -1.009237 -4.004061 -0.000142 0.000129 0.000028
3 O -4.291746 0.531948 -5.393206 0.000112 -0.000195 0.000081
4 H -4.803740 -0.646250 -6.728726 -0.000005 0.000062 0.000052
5 C -1.533730 0.123698 -1.973717 -0.000032 -0.000026 -0.000112
6 C -2.107704 2.690455 -1.313794 0.000036 -0.000025 0.000026
7 C -1.004356 3.753778 0.747576 0.000042 0.000093 0.000362
8 C 0.780652 2.385487 2.367926 0.001562 0.000772 0.001896
9 C 1.274346 -0.248947 1.554241 -0.000215 0.000059 -0.000013
10 C 0.191087 -1.343103 -0.491220 0.000056 -0.000035 0.000044
11 N 3.061920 -1.704620 3.114616 -0.000324 -0.000182 0.000299
12 O 5.315622 -1.492977 2.579376 0.000250 -0.000068 -0.000073
13 O 2.152277 -2.966233 4.843446 0.000127 0.000217 -0.000199
14 O 1.778954 3.324980 4.249314 -0.001556 -0.000912 -0.002291
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 27503.3 date: Wed Apr 7 23:40:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36089E-07
Largest S eigenvalue : 8.32558E-06
Time after variat. SCF: 27508.3
Time prior to 1st pass: 27508.4
Total DFT energy = -715.945205840139
One electron energy = -2505.748807510482
Coulomb energy = 1109.414978869791
Exchange-Corr. energy = -89.827713295097
Nuclear repulsion energy = 770.216336095649
Numeric. integr. density = 93.999982611617
Total iterative time = 213.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000038 0.000045 -0.000031
2 N -2.591102 -1.009237 -4.004061 -0.000095 0.000183 0.000119
3 O -4.291746 0.531948 -5.393206 0.000092 -0.000188 0.000057
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000063 0.000061
5 C -1.533730 0.123698 -1.973717 -0.000071 -0.000072 -0.000215
6 C -2.107704 2.690455 -1.313794 0.000074 0.000076 0.000082
7 C -1.004356 3.753778 0.747576 -0.000128 0.000262 -0.000127
8 C 0.780652 2.385487 2.367926 -0.000853 -0.001630 -0.001612
9 C 1.274346 -0.248947 1.554241 -0.000201 -0.000469 -0.000627
10 C 0.191087 -1.343103 -0.491220 0.000158 -0.000089 0.000119
11 N 3.061920 -1.704620 3.114616 -0.000490 -0.000179 0.000279
12 O 5.315622 -1.492977 2.579376 0.000335 -0.000052 -0.000067
13 O 2.152277 -2.966233 4.843446 0.000153 0.000226 -0.000202
14 O 1.788954 3.334980 4.249314 0.001020 0.001808 0.002243
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 27822.8 date: Wed Apr 7 23:45:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36950E-07
Largest S eigenvalue : 8.30904E-06
Time after variat. SCF: 27827.8
Time prior to 1st pass: 27827.9
Total DFT energy = -715.945206368297
One electron energy = -2506.213633995861
Coulomb energy = 1109.651450047986
Exchange-Corr. energy = -89.831602827134
Nuclear repulsion energy = 770.448580406712
Numeric. integr. density = 93.999983366273
Total iterative time = 175.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000048 0.000017 -0.000033
2 N -2.591102 -1.009237 -4.004061 -0.000142 0.000183 0.000058
3 O -4.291746 0.531948 -5.393206 0.000126 -0.000207 0.000093
4 H -4.803740 -0.646250 -6.728726 -0.000005 0.000057 0.000050
5 C -1.533730 0.123698 -1.973717 -0.000029 -0.000038 -0.000125
6 C -2.107704 2.690455 -1.313794 0.000001 0.000086 0.000020
7 C -1.004356 3.753778 0.747576 -0.000091 -0.000253 -0.000156
8 C 0.780652 2.385487 2.367926 0.000712 0.001716 0.001720
9 C 1.274346 -0.248947 1.554241 0.000136 0.000203 0.000398
10 C 0.191087 -1.343103 -0.491220 -0.000012 0.000082 0.000006
11 N 3.061920 -1.704620 3.114616 -0.000415 -0.000276 0.000310
12 O 5.315622 -1.492977 2.579376 0.000345 -0.000040 -0.000071
13 O 2.152277 -2.966233 4.843446 0.000141 0.000234 -0.000190
14 O 1.788954 3.314980 4.249314 -0.000890 -0.001734 -0.002040
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 28103.1 date: Wed Apr 7 23:50:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.35942E-07
Largest S eigenvalue : 8.31626E-06
Time after variat. SCF: 28108.1
Time prior to 1st pass: 28108.2
Total DFT energy = -715.945190824928
One electron energy = -2505.685756522122
Coulomb energy = 1109.382071301603
Exchange-Corr. energy = -89.825867190549
Nuclear repulsion energy = 770.184361586140
Numeric. integr. density = 93.999982465918
Total iterative time = 215.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000036 0.000024 -0.000044
2 N -2.591102 -1.009237 -4.004061 -0.000069 0.000192 0.000159
3 O -4.291746 0.531948 -5.393206 0.000090 -0.000188 0.000056
4 H -4.803740 -0.646250 -6.728726 0.000003 0.000063 0.000063
5 C -1.533730 0.123698 -1.973717 -0.000106 -0.000101 -0.000257
6 C -2.107704 2.690455 -1.313794 0.000018 0.000196 0.000116
7 C -1.004356 3.753778 0.747576 -0.000571 -0.000062 -0.000614
8 C 0.780652 2.385487 2.367926 -0.001914 -0.001526 -0.003895
9 C 1.274346 -0.248947 1.554241 -0.000113 -0.000692 -0.000360
10 C 0.191087 -1.343103 -0.491220 0.000127 -0.000026 0.000140
11 N 3.061920 -1.704620 3.114616 -0.000445 -0.000174 0.000140
12 O 5.315622 -1.492977 2.579376 0.000328 -0.000042 -0.000038
13 O 2.152277 -2.966233 4.843446 0.000132 0.000197 -0.000110
14 O 1.788954 3.324980 4.259314 0.002440 0.002137 0.004735
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 28439.8 date: Wed Apr 7 23:56:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37100E-07
Largest S eigenvalue : 8.31853E-06
Time after variat. SCF: 28444.8
Time prior to 1st pass: 28444.9
Total DFT energy = -715.945192936014
One electron energy = -2506.279689794227
Coulomb energy = 1109.686689513193
Exchange-Corr. energy = -89.833208787859
Nuclear repulsion energy = 770.481016132879
Numeric. integr. density = 93.999983585084
Total iterative time = 220.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000046 0.000073 -0.000005
2 N -2.591102 -1.009237 -4.004061 -0.000160 0.000101 -0.000013
3 O -4.291746 0.531948 -5.393206 0.000117 -0.000190 0.000088
4 H -4.803740 -0.646250 -6.728726 -0.000010 0.000059 0.000048
5 C -1.533730 0.123698 -1.973717 0.000006 0.000006 -0.000076
6 C -2.107704 2.690455 -1.313794 0.000052 -0.000038 -0.000021
7 C -1.004356 3.753778 0.747576 0.000357 0.000086 0.000342
8 C 0.780652 2.385487 2.367926 0.001831 0.001666 0.004073
9 C 1.274346 -0.248947 1.554241 0.000057 0.000419 0.000136
10 C 0.191087 -1.343103 -0.491220 0.000028 0.000010 -0.000008
11 N 3.061920 -1.704620 3.114616 -0.000395 -0.000256 0.000413
12 O 5.315622 -1.492977 2.579376 0.000295 -0.000054 -0.000089
13 O 2.152277 -2.966233 4.843446 0.000150 0.000249 -0.000265
14 O 1.788954 3.324980 4.239314 -0.002367 -0.002127 -0.004593
15 H -3.424714 3.752866 -2.480242 0.000000 0.000000 0.000000
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 28770.5 date: Thu Apr 8 00:01:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37081E-07
Largest S eigenvalue : 8.31906E-06
Time after variat. SCF: 28775.5
Time prior to 1st pass: 28775.6
Total DFT energy = -715.945207102207
One electron energy = -2506.014994095983
Coulomb energy = 1109.550762949264
Exchange-Corr. energy = -89.830746982993
Nuclear repulsion energy = 770.349771027505
Numeric. integr. density = 93.999983075495
Total iterative time = 214.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000041 0.000048 -0.000024
2 N -2.591102 -1.009237 -4.004061 -0.000130 0.000156 0.000076
3 O -4.291746 0.531948 -5.393206 0.000105 -0.000208 0.000054
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000056 0.000057
5 C -1.533730 0.123698 -1.973717 -0.000064 -0.000031 -0.000197
6 C -2.107704 2.690455 -1.313794 -0.001530 0.001087 -0.001032
7 C -1.004356 3.753778 0.747576 -0.000133 0.000083 -0.000220
8 C 0.780652 2.385487 2.367926 -0.000008 0.000047 -0.000014
9 C 1.274346 -0.248947 1.554241 -0.000036 -0.000142 -0.000105
10 C 0.191087 -1.343103 -0.491220 0.000097 0.000001 0.000064
11 N 3.061920 -1.704620 3.114616 -0.000417 -0.000212 0.000272
12 O 5.315622 -1.492977 2.579376 0.000308 -0.000048 -0.000062
13 O 2.152277 -2.966233 4.843446 0.000139 0.000219 -0.000182
14 O 1.788954 3.324980 4.249314 0.000057 0.000037 0.000126
15 H -3.414714 3.752866 -2.480242 0.001587 -0.001107 0.001194
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 29088.6 date: Thu Apr 8 00:06:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36016E-07
Largest S eigenvalue : 8.31578E-06
Time after variat. SCF: 29093.6
Time prior to 1st pass: 29093.7
Total DFT energy = -715.945207440199
One electron energy = -2505.949913592549
Coulomb energy = 1109.517798179582
Exchange-Corr. energy = -89.828323296625
Nuclear repulsion energy = 770.315231269394
Numeric. integr. density = 93.999982905928
Total iterative time = 178.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000035 0.000104 -0.000003
2 N -2.591102 -1.009237 -4.004061 -0.000100 0.000113 0.000056
3 O -4.291746 0.531948 -5.393206 0.000117 -0.000190 0.000099
4 H -4.803740 -0.646250 -6.728726 0.000001 0.000073 0.000064
5 C -1.533730 0.123698 -1.973717 -0.000039 -0.000081 -0.000151
6 C -2.107704 2.690455 -1.313794 0.001581 -0.000918 0.001085
7 C -1.004356 3.753778 0.747576 -0.000087 -0.000053 -0.000052
8 C 0.780652 2.385487 2.367926 -0.000169 0.000011 0.000054
9 C 1.274346 -0.248947 1.554241 -0.000017 -0.000139 -0.000115
10 C 0.191087 -1.343103 -0.491220 0.000045 -0.000020 0.000050
11 N 3.061920 -1.704620 3.114616 -0.000423 -0.000210 0.000273
12 O 5.315622 -1.492977 2.579376 0.000325 -0.000049 -0.000065
13 O 2.152277 -2.966233 4.843446 0.000139 0.000215 -0.000180
14 O 1.788954 3.324980 4.249314 0.000116 0.000062 0.000157
15 H -3.434714 3.752866 -2.480242 -0.001558 0.001010 -0.001228
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 29376.6 date: Thu Apr 8 00:11:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36167E-07
Largest S eigenvalue : 8.31655E-06
Time after variat. SCF: 29381.6
Time prior to 1st pass: 29381.7
Total DFT energy = -715.945209107405
One electron energy = -2505.943765772575
Coulomb energy = 1109.515067778328
Exchange-Corr. energy = -89.828511481343
Nuclear repulsion energy = 770.312000368184
Numeric. integr. density = 93.999983062706
Total iterative time = 177.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000030 0.000096 -0.000012
2 N -2.591102 -1.009237 -4.004061 -0.000088 0.000114 0.000098
3 O -4.291746 0.531948 -5.393206 0.000098 -0.000197 0.000057
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000071 0.000063
5 C -1.533730 0.123698 -1.973717 0.000116 -0.000170 -0.000021
6 C -2.107704 2.690455 -1.313794 0.000995 -0.001211 0.000805
7 C -1.004356 3.753778 0.747576 -0.000197 0.000136 -0.000222
8 C 0.780652 2.385487 2.367926 -0.000070 0.000018 -0.000024
9 C 1.274346 -0.248947 1.554241 -0.000033 -0.000140 -0.000111
10 C 0.191087 -1.343103 -0.491220 0.000072 -0.000053 0.000021
11 N 3.061920 -1.704620 3.114616 -0.000408 -0.000204 0.000269
12 O 5.315622 -1.492977 2.579376 0.000311 -0.000050 -0.000063
13 O 2.152277 -2.966233 4.843446 0.000135 0.000211 -0.000175
14 O 1.788954 3.324980 4.249314 0.000079 0.000056 0.000148
15 H -3.424714 3.762866 -2.480242 -0.001042 0.001273 -0.000832
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 29660.8 date: Thu Apr 8 00:16:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36877E-07
Largest S eigenvalue : 8.31814E-06
Time after variat. SCF: 29665.8
Time prior to 1st pass: 29665.9
Total DFT energy = -715.945208081065
One electron energy = -2506.021221387413
Coulomb energy = 1109.553455631353
Exchange-Corr. energy = -89.830449276516
Nuclear repulsion energy = 770.353006951512
Numeric. integr. density = 93.999982931941
Total iterative time = 180.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000045 0.000056 -0.000016
2 N -2.591102 -1.009237 -4.004061 -0.000137 0.000123 0.000023
3 O -4.291746 0.531948 -5.393206 0.000111 -0.000184 0.000089
4 H -4.803740 -0.646250 -6.728726 -0.000001 0.000056 0.000055
5 C -1.533730 0.123698 -1.973717 -0.000222 0.000078 -0.000317
6 C -2.107704 2.690455 -1.313794 -0.000945 0.001360 -0.000736
7 C -1.004356 3.753778 0.747576 -0.000024 -0.000108 -0.000051
8 C 0.780652 2.385487 2.367926 -0.000099 0.000048 0.000077
9 C 1.274346 -0.248947 1.554241 -0.000014 -0.000142 -0.000104
10 C 0.191087 -1.343103 -0.491220 0.000074 0.000029 0.000095
11 N 3.061920 -1.704620 3.114616 -0.000440 -0.000226 0.000287
12 O 5.315622 -1.492977 2.579376 0.000327 -0.000046 -0.000066
13 O 2.152277 -2.966233 4.843446 0.000146 0.000230 -0.000196
14 O 1.788954 3.324980 4.249314 0.000089 0.000039 0.000128
15 H -3.424714 3.742866 -2.480242 0.001072 -0.001346 0.000781
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 29948.1 date: Thu Apr 8 00:21:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36838E-07
Largest S eigenvalue : 8.31923E-06
Time after variat. SCF: 29953.1
Time prior to 1st pass: 29953.2
Total DFT energy = -715.945207476847
One electron energy = -2506.003979196233
Coulomb energy = 1109.545194605085
Exchange-Corr. energy = -89.830597369354
Nuclear repulsion energy = 770.344174483654
Numeric. integr. density = 93.999983112637
Total iterative time = 143.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000044 0.000001 -0.000049
2 N -2.591102 -1.009237 -4.004061 -0.000094 0.000220 0.000128
3 O -4.291746 0.531948 -5.393206 0.000081 -0.000211 0.000037
4 H -4.803740 -0.646250 -6.728726 -0.000005 0.000054 0.000048
5 C -1.533730 0.123698 -1.973717 0.000008 -0.000084 -0.000094
6 C -2.107704 2.690455 -1.313794 -0.001045 0.000872 -0.001291
7 C -1.004356 3.753778 0.747576 -0.000290 0.000125 -0.000246
8 C 0.780652 2.385487 2.367926 -0.000119 -0.000028 0.000062
9 C 1.274346 -0.248947 1.554241 -0.000028 -0.000141 -0.000126
10 C 0.191087 -1.343103 -0.491220 0.000068 -0.000016 0.000074
11 N 3.061920 -1.704620 3.114616 -0.000413 -0.000213 0.000277
12 O 5.315622 -1.492977 2.579376 0.000304 -0.000048 -0.000063
13 O 2.152277 -2.966233 4.843446 0.000141 0.000225 -0.000192
14 O 1.788954 3.324980 4.249314 0.000076 0.000051 0.000104
15 H -3.424714 3.752866 -2.470242 0.001232 -0.000852 0.001362
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 30198.9 date: Thu Apr 8 00:25:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36230E-07
Largest S eigenvalue : 8.31551E-06
Time after variat. SCF: 30203.9
Time prior to 1st pass: 30204.0
Total DFT energy = -715.945207880236
One electron energy = -2505.960422527358
Coulomb energy = 1109.522886238706
Exchange-Corr. energy = -89.828497208587
Nuclear repulsion energy = 770.320825617003
Numeric. integr. density = 93.999982863810
Total iterative time = 179.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000039 0.000079 -0.000009
2 N -2.591102 -1.009237 -4.004061 -0.000129 0.000131 0.000058
3 O -4.291746 0.531948 -5.393206 0.000133 -0.000182 0.000108
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000068 0.000064
5 C -1.533730 0.123698 -1.973717 -0.000106 -0.000016 -0.000240
6 C -2.107704 2.690455 -1.313794 0.001099 -0.000729 0.001369
7 C -1.004356 3.753778 0.747576 0.000061 -0.000107 -0.000044
8 C 0.780652 2.385487 2.367926 -0.000051 0.000077 -0.000018
9 C 1.274346 -0.248947 1.554241 -0.000031 -0.000143 -0.000106
10 C 0.191087 -1.343103 -0.491220 0.000073 0.000016 0.000049
11 N 3.061920 -1.704620 3.114616 -0.000438 -0.000219 0.000283
12 O 5.315622 -1.492977 2.579376 0.000328 -0.000048 -0.000066
13 O 2.152277 -2.966233 4.843446 0.000143 0.000221 -0.000187
14 O 1.788954 3.324980 4.249314 0.000093 0.000044 0.000171
15 H -3.424714 3.752866 -2.490242 -0.001190 0.000764 -0.001416
16 H -1.406133 5.698104 1.292871 0.000000 0.000000 0.000000
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 30490.6 date: Thu Apr 8 00:30:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36633E-07
Largest S eigenvalue : 8.31619E-06
Time after variat. SCF: 30495.6
Time prior to 1st pass: 30495.7
Total DFT energy = -715.945212304107
One electron energy = -2505.996745375870
Coulomb energy = 1109.541382501447
Exchange-Corr. energy = -89.829783350353
Nuclear repulsion energy = 770.339933920670
Numeric. integr. density = 93.999982986317
Total iterative time = 107.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000036 -0.000019 -0.000047
2 N -2.591102 -1.009237 -4.004061 -0.000096 0.000179 0.000085
3 O -4.291746 0.531948 -5.393206 0.000089 -0.000169 0.000061
4 H -4.803740 -0.646250 -6.728726 -0.000008 0.000055 0.000046
5 C -1.533730 0.123698 -1.973717 -0.000001 -0.000027 -0.000208
6 C -2.107704 2.690455 -1.313794 0.000094 -0.000042 0.000016
7 C -1.004356 3.753778 0.747576 -0.000619 0.000577 -0.000072
8 C 0.780652 2.385487 2.367926 -0.000058 0.000237 0.000129
9 C 1.274346 -0.248947 1.554241 -0.000049 -0.000112 -0.000153
10 C 0.191087 -1.343103 -0.491220 0.000085 -0.000009 0.000086
11 N 3.061920 -1.704620 3.114616 -0.000360 -0.000187 0.000255
12 O 5.315622 -1.492977 2.579376 0.000260 -0.000050 -0.000055
13 O 2.152277 -2.966233 4.843446 0.000129 0.000212 -0.000177
14 O 1.788954 3.324980 4.249314 0.000059 -0.000004 0.000103
15 H -3.424714 3.752866 -2.480242 -0.000029 -0.000046 -0.000008
16 H -1.396133 5.698104 1.292871 0.000474 -0.000608 -0.000014
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 30711.1 date: Thu Apr 8 00:33:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36418E-07
Largest S eigenvalue : 8.31832E-06
Time after variat. SCF: 30716.1
Time prior to 1st pass: 30716.2
Total DFT energy = -715.945213045581
One electron energy = -2505.968193120761
Coulomb energy = 1109.527184909445
Exchange-Corr. energy = -89.829197323210
Nuclear repulsion energy = 770.324992488946
Numeric. integr. density = 93.999982982361
Total iterative time = 179.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000052 0.000054 -0.000029
2 N -2.591102 -1.009237 -4.004061 -0.000133 0.000154 0.000083
3 O -4.291746 0.531948 -5.393206 0.000103 -0.000192 0.000073
4 H -4.803740 -0.646250 -6.728726 -0.000003 0.000062 0.000056
5 C -1.533730 0.123698 -1.973717 -0.000088 -0.000062 -0.000107
6 C -2.107704 2.690455 -1.313794 -0.000023 0.000211 0.000086
7 C -1.004356 3.753778 0.747576 0.000412 -0.000569 -0.000203
8 C 0.780652 2.385487 2.367926 -0.000076 -0.000159 -0.000020
9 C 1.274346 -0.248947 1.554241 -0.000017 -0.000159 -0.000077
10 C 0.191087 -1.343103 -0.491220 0.000085 -0.000005 0.000067
11 N 3.061920 -1.704620 3.114616 -0.000449 -0.000235 0.000280
12 O 5.315622 -1.492977 2.579376 0.000332 -0.000046 -0.000065
13 O 2.152277 -2.966233 4.843446 0.000148 0.000232 -0.000194
14 O 1.788954 3.324980 4.249314 0.000073 0.000071 0.000109
15 H -3.424714 3.752866 -2.480242 0.000037 -0.000021 -0.000062
16 H -1.416133 5.698104 1.292871 -0.000451 0.000641 0.000050
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 31001.9 date: Thu Apr 8 00:38:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36548E-07
Largest S eigenvalue : 8.31729E-06
Time after variat. SCF: 31007.0
Time prior to 1st pass: 31007.1
Total DFT energy = -715.945199717516
One electron energy = -2505.928102419431
Coulomb energy = 1109.506347771259
Exchange-Corr. energy = -89.827703646540
Nuclear repulsion energy = 770.304258577196
Numeric. integr. density = 93.999982822803
Total iterative time = 215.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000036 0.000052 -0.000020
2 N -2.591102 -1.009237 -4.004061 -0.000110 0.000146 0.000067
3 O -4.291746 0.531948 -5.393206 0.000105 -0.000192 0.000072
4 H -4.803740 -0.646250 -6.728726 -0.000003 0.000062 0.000057
5 C -1.533730 0.123698 -1.973717 -0.000039 -0.000029 -0.000191
6 C -2.107704 2.690455 -1.313794 0.000062 0.000019 0.000032
7 C -1.004356 3.753778 0.747576 0.000453 -0.002915 -0.000825
8 C 0.780652 2.385487 2.367926 -0.000063 -0.000079 -0.000024
9 C 1.274346 -0.248947 1.554241 -0.000003 -0.000148 -0.000097
10 C 0.191087 -1.343103 -0.491220 0.000076 -0.000007 0.000069
11 N 3.061920 -1.704620 3.114616 -0.000406 -0.000213 0.000254
12 O 5.315622 -1.492977 2.579376 0.000305 -0.000048 -0.000059
13 O 2.152277 -2.966233 4.843446 0.000135 0.000214 -0.000173
14 O 1.788954 3.324980 4.249314 0.000062 0.000064 0.000127
15 H -3.424714 3.752866 -2.480242 -0.000012 -0.000034 -0.000024
16 H -1.406133 5.708104 1.292871 -0.000594 0.003088 0.000781
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 31328.0 date: Thu Apr 8 00:44:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36484E-07
Largest S eigenvalue : 8.31735E-06
Time after variat. SCF: 31333.0
Time prior to 1st pass: 31333.1
Total DFT energy = -715.945199441393
One electron energy = -2506.036943878631
Coulomb energy = 1109.562192065885
Exchange-Corr. energy = -89.831331864562
Nuclear repulsion energy = 770.360884235915
Numeric. integr. density = 93.999983191146
Total iterative time = 215.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000045 0.000046 -0.000031
2 N -2.591102 -1.009237 -4.004061 -0.000117 0.000143 0.000080
3 O -4.291746 0.531948 -5.393206 0.000100 -0.000184 0.000071
4 H -4.803740 -0.646250 -6.728726 -0.000004 0.000060 0.000054
5 C -1.533730 0.123698 -1.973717 -0.000060 -0.000063 -0.000139
6 C -2.107704 2.690455 -1.313794 0.000007 0.000139 0.000060
7 C -1.004356 3.753778 0.747576 -0.000695 0.003025 0.000583
8 C 0.780652 2.385487 2.367926 -0.000096 0.000152 0.000100
9 C 1.274346 -0.248947 1.554241 -0.000054 -0.000131 -0.000126
10 C 0.191087 -1.343103 -0.491220 0.000079 -0.000010 0.000063
11 N 3.061920 -1.704620 3.114616 -0.000411 -0.000206 0.000280
12 O 5.315622 -1.492977 2.579376 0.000303 -0.000050 -0.000063
13 O 2.152277 -2.966233 4.843446 0.000140 0.000222 -0.000190
14 O 1.788954 3.324980 4.249314 0.000092 0.000020 0.000121
15 H -3.424714 3.752866 -2.480242 0.000024 -0.000037 -0.000042
16 H -1.406133 5.688104 1.292871 0.000650 -0.003147 -0.000776
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 31649.1 date: Thu Apr 8 00:49:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36754E-07
Largest S eigenvalue : 8.31573E-06
Time after variat. SCF: 31654.1
Time prior to 1st pass: 31654.2
Total DFT energy = -715.945211879186
One electron energy = -2505.971441580009
Coulomb energy = 1109.528597988895
Exchange-Corr. energy = -89.829061557078
Nuclear repulsion energy = 770.326693269006
Numeric. integr. density = 93.999982863930
Total iterative time = 174.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000045 0.000053 -0.000034
2 N -2.591102 -1.009237 -4.004061 -0.000117 0.000136 0.000087
3 O -4.291746 0.531948 -5.393206 0.000105 -0.000194 0.000074
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000062 0.000057
5 C -1.533730 0.123698 -1.973717 -0.000110 -0.000069 -0.000170
6 C -2.107704 2.690455 -1.313794 0.000083 -0.000154 0.000011
7 C -1.004356 3.753778 0.747576 -0.000047 -0.000691 -0.000775
8 C 0.780652 2.385487 2.367926 -0.000124 0.000197 0.000102
9 C 1.274346 -0.248947 1.554241 -0.000064 -0.000127 -0.000129
10 C 0.191087 -1.343103 -0.491220 0.000078 -0.000004 0.000062
11 N 3.061920 -1.704620 3.114616 -0.000437 -0.000213 0.000299
12 O 5.315622 -1.492977 2.579376 0.000322 -0.000049 -0.000069
13 O 2.152277 -2.966233 4.843446 0.000146 0.000230 -0.000201
14 O 1.788954 3.324980 4.249314 0.000104 0.000029 0.000133
15 H -3.424714 3.752866 -2.480242 0.000039 -0.000023 -0.000042
16 H -1.406133 5.698104 1.302871 -0.000016 0.000794 0.000639
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 31933.8 date: Thu Apr 8 00:54:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36287E-07
Largest S eigenvalue : 8.31870E-06
Time after variat. SCF: 31938.8
Time prior to 1st pass: 31938.9
Total DFT energy = -715.945211645750
One electron energy = -2505.994615967222
Coulomb energy = 1109.541188859977
Exchange-Corr. energy = -89.830031770453
Nuclear repulsion energy = 770.338247231947
Numeric. integr. density = 93.999983104405
Total iterative time = 104.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000022 0.000173 0.000036
2 N -2.591102 -1.009237 -4.004061 -0.000105 0.000030 -0.000002
3 O -4.291746 0.531948 -5.393206 0.000111 -0.000195 0.000078
4 H -4.803740 -0.646250 -6.728726 0.000003 0.000073 0.000071
5 C -1.533730 0.123698 -1.973717 0.000006 -0.000030 -0.000171
6 C -2.107704 2.690455 -1.313794 -0.000029 0.000282 0.000042
7 C -1.004356 3.753778 0.747576 -0.000158 0.000712 0.000511
8 C 0.780652 2.385487 2.367926 -0.000057 -0.000154 -0.000073
9 C 1.274346 -0.248947 1.554241 0.000015 -0.000149 -0.000082
10 C 0.191087 -1.343103 -0.491220 0.000062 -0.000024 0.000045
11 N 3.061920 -1.704620 3.114616 -0.000374 -0.000200 0.000230
12 O 5.315622 -1.492977 2.579376 0.000297 -0.000050 -0.000056
13 O 2.152277 -2.966233 4.843446 0.000123 0.000192 -0.000146
14 O 1.788954 3.324980 4.249314 0.000078 0.000076 0.000165
15 H -3.424714 3.752866 -2.480242 -0.000026 -0.000044 -0.000022
16 H -1.406133 5.698104 1.282871 0.000037 -0.000728 -0.000587
17 H 0.588110 -3.287127 -1.037381 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 32145.0 date: Thu Apr 8 00:57:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36312E-07
Largest S eigenvalue : 8.31703E-06
Time after variat. SCF: 32150.0
Time prior to 1st pass: 32150.1
Total DFT energy = -715.945212306767
One electron energy = -2505.970609459156
Coulomb energy = 1109.528350860023
Exchange-Corr. energy = -89.829165619895
Nuclear repulsion energy = 770.326211912260
Numeric. integr. density = 93.999982912659
Total iterative time = 104.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000054 -0.000074 -0.000072
2 N -2.591102 -1.009237 -4.004061 -0.000123 0.000269 0.000145
3 O -4.291746 0.531948 -5.393206 0.000089 -0.000181 0.000063
4 H -4.803740 -0.646250 -6.728726 -0.000010 0.000052 0.000041
5 C -1.533730 0.123698 -1.973717 -0.000034 0.000112 -0.000086
6 C -2.107704 2.690455 -1.313794 0.000034 0.000112 0.000035
7 C -1.004356 3.753778 0.747576 -0.000118 -0.000007 -0.000137
8 C 0.780652 2.385487 2.367926 -0.000015 0.000078 0.000020
9 C 1.274346 -0.248947 1.554241 0.000042 -0.000251 -0.000213
10 C 0.191087 -1.343103 -0.491220 -0.000436 0.000558 0.000154
11 N 3.061920 -1.704620 3.114616 -0.000382 -0.000210 0.000265
12 O 5.315622 -1.492977 2.579376 0.000244 -0.000042 -0.000053
13 O 2.152277 -2.966233 4.843446 0.000132 0.000197 -0.000156
14 O 1.788954 3.324980 4.249314 0.000039 0.000005 0.000080
15 H -3.424714 3.752866 -2.480242 0.000009 -0.000023 -0.000035
16 H -1.406133 5.698104 1.292871 0.000017 -0.000005 0.000013
17 H 0.598110 -3.287127 -1.037381 0.000457 -0.000592 -0.000064
atom: 17 xyz: 1(-) wall time: 32355.4 date: Thu Apr 8 01:01:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36781E-07
Largest S eigenvalue : 8.31766E-06
Time after variat. SCF: 32360.4
Time prior to 1st pass: 32360.5
Total DFT energy = -715.945212749876
One electron energy = -2505.993707094204
Coulomb energy = 1109.539668530071
Exchange-Corr. energy = -89.829889493252
Nuclear repulsion energy = 770.338715307509
Numeric. integr. density = 93.999983061323
Total iterative time = 180.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000038 0.000073 -0.000018
2 N -2.591102 -1.009237 -4.004061 -0.000112 0.000126 0.000050
3 O -4.291746 0.531948 -5.393206 0.000107 -0.000189 0.000072
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000061 0.000058
5 C -1.533730 0.123698 -1.973717 -0.000039 -0.000221 -0.000218
6 C -2.107704 2.690455 -1.313794 0.000044 0.000064 0.000080
7 C -1.004356 3.753778 0.747576 -0.000102 0.000019 -0.000144
8 C 0.780652 2.385487 2.367926 -0.000123 0.000001 0.000089
9 C 1.274346 -0.248947 1.554241 -0.000128 -0.000030 -0.000049
10 C 0.191087 -1.343103 -0.491220 0.000601 -0.000560 0.000006
11 N 3.061920 -1.704620 3.114616 -0.000404 -0.000189 0.000241
12 O 5.315622 -1.492977 2.579376 0.000334 -0.000057 -0.000061
13 O 2.152277 -2.966233 4.843446 0.000136 0.000230 -0.000192
14 O 1.788954 3.324980 4.249314 0.000091 0.000062 0.000126
15 H -3.424714 3.752866 -2.480242 0.000003 -0.000047 -0.000030
16 H -1.406133 5.698104 1.292871 0.000016 0.000015 0.000016
17 H 0.578110 -3.287127 -1.037381 -0.000461 0.000642 -0.000026
atom: 17 xyz: 2(+) wall time: 32641.7 date: Thu Apr 8 01:06:06 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.37036E-07
Largest S eigenvalue : 8.31843E-06
Time after variat. SCF: 32646.8
Time prior to 1st pass: 32646.9
Total DFT energy = -715.945199039553
One electron energy = -2506.033561854440
Coulomb energy = 1109.559833035176
Exchange-Corr. energy = -89.831350891642
Nuclear repulsion energy = 770.359880671353
Numeric. integr. density = 93.999983156421
Total iterative time = 216.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000026 0.000057 -0.000038
2 N -2.591102 -1.009237 -4.004061 -0.000127 0.000137 0.000058
3 O -4.291746 0.531948 -5.393206 0.000108 -0.000194 0.000077
4 H -4.803740 -0.646250 -6.728726 -0.000003 0.000061 0.000056
5 C -1.533730 0.123698 -1.973717 -0.000024 -0.000157 -0.000205
6 C -2.107704 2.690455 -1.313794 0.000054 0.000087 0.000064
7 C -1.004356 3.753778 0.747576 -0.000116 0.000015 -0.000135
8 C 0.780652 2.385487 2.367926 -0.000062 0.000054 0.000017
9 C 1.274346 -0.248947 1.554241 0.000000 -0.000192 -0.000158
10 C 0.191087 -1.343103 -0.491220 0.000663 -0.003025 -0.000640
11 N 3.061920 -1.704620 3.114616 -0.000407 -0.000208 0.000288
12 O 5.315622 -1.492977 2.579376 0.000286 -0.000048 -0.000062
13 O 2.152277 -2.966233 4.843446 0.000140 0.000213 -0.000182
14 O 1.788954 3.324980 4.249314 0.000071 0.000034 0.000124
15 H -3.424714 3.752866 -2.480242 0.000011 -0.000040 -0.000034
16 H -1.406133 5.698104 1.292871 0.000014 0.000014 0.000017
17 H 0.588110 -3.277127 -1.037381 -0.000635 0.003191 0.000753
atom: 17 xyz: 2(-) wall time: 32966.4 date: Thu Apr 8 01:11:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36006E-07
Largest S eigenvalue : 8.31622E-06
Time after variat. SCF: 32971.4
Time prior to 1st pass: 32971.5
Total DFT energy = -715.945199900798
One electron energy = -2505.931582042972
Coulomb energy = 1109.508943908369
Exchange-Corr. energy = -89.827804426597
Nuclear repulsion energy = 770.305242660402
Numeric. integr. density = 93.999982859293
Total iterative time = 186.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000065 -0.000050 -0.000049
2 N -2.591102 -1.009237 -4.004061 -0.000108 0.000270 0.000144
3 O -4.291746 0.531948 -5.393206 0.000098 -0.000188 0.000064
4 H -4.803740 -0.646250 -6.728726 -0.000009 0.000054 0.000045
5 C -1.533730 0.123698 -1.973717 -0.000077 0.000065 -0.000128
6 C -2.107704 2.690455 -1.313794 0.000025 0.000082 0.000047
7 C -1.004356 3.753778 0.747576 -0.000107 -0.000006 -0.000152
8 C 0.780652 2.385487 2.367926 -0.000086 0.000024 0.000075
9 C 1.274346 -0.248947 1.554241 -0.000065 -0.000075 -0.000070
10 C 0.191087 -1.343103 -0.491220 -0.000477 0.002932 0.000757
11 N 3.061920 -1.704620 3.114616 -0.000417 -0.000221 0.000255
12 O 5.315622 -1.492977 2.579376 0.000315 -0.000047 -0.000061
13 O 2.152277 -2.966233 4.843446 0.000141 0.000235 -0.000195
14 O 1.788954 3.324980 4.249314 0.000066 0.000035 0.000094
15 H -3.424714 3.752866 -2.480242 0.000009 -0.000036 -0.000024
16 H -1.406133 5.698104 1.292871 0.000020 -0.000002 0.000013
17 H 0.588110 -3.297127 -1.037381 0.000606 -0.003071 -0.000817
atom: 17 xyz: 3(+) wall time: 33257.6 date: Thu Apr 8 01:16:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36438E-07
Largest S eigenvalue : 8.31765E-06
Time after variat. SCF: 33262.7
Time prior to 1st pass: 33262.8
Total DFT energy = -715.945211815415
One electron energy = -2505.993872965209
Coulomb energy = 1109.539630707617
Exchange-Corr. energy = -89.830294997519
Nuclear repulsion energy = 770.339325439695
Numeric. integr. density = 93.999982979977
Total iterative time = 105.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000054 -0.000115 -0.000100
2 N -2.591102 -1.009237 -4.004061 -0.000114 0.000343 0.000171
3 O -4.291746 0.531948 -5.393206 0.000103 -0.000195 0.000065
4 H -4.803740 -0.646250 -6.728726 -0.000011 0.000050 0.000040
5 C -1.533730 0.123698 -1.973717 -0.000078 0.000115 -0.000090
6 C -2.107704 2.690455 -1.313794 0.000022 0.000102 0.000063
7 C -1.004356 3.753778 0.747576 -0.000106 -0.000010 -0.000161
8 C 0.780652 2.385487 2.367926 -0.000129 0.000056 0.000076
9 C 1.274346 -0.248947 1.554241 -0.000023 -0.000356 -0.000123
10 C 0.191087 -1.343103 -0.491220 0.000143 -0.000688 -0.000562
11 N 3.061920 -1.704620 3.114616 -0.000417 -0.000242 0.000306
12 O 5.315622 -1.492977 2.579376 0.000329 -0.000048 -0.000066
13 O 2.152277 -2.966233 4.843446 0.000153 0.000263 -0.000230
14 O 1.788954 3.324980 4.249314 0.000058 0.000001 0.000057
15 H -3.424714 3.752866 -2.480242 0.000009 -0.000036 -0.000020
16 H -1.406133 5.698104 1.292871 0.000022 -0.000014 0.000009
17 H 0.588110 -3.287127 -1.027381 -0.000015 0.000773 0.000564
atom: 17 xyz: 3(-) wall time: 33473.3 date: Thu Apr 8 01:19:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36630E-07
Largest S eigenvalue : 8.31700E-06
Time after variat. SCF: 33478.4
Time prior to 1st pass: 33478.5
Total DFT energy = -715.945211491147
One electron energy = -2505.969528988391
Coulomb energy = 1109.527775569952
Exchange-Corr. energy = -89.829091805187
Nuclear repulsion energy = 770.325633732480
Numeric. integr. density = 93.999982993527
Total iterative time = 179.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.263939 -3.180884 -4.782351 0.000043 0.000071 -0.000007
2 N -2.591102 -1.009237 -4.004061 -0.000123 0.000124 0.000062
3 O -4.291746 0.531948 -5.393206 0.000103 -0.000189 0.000075
4 H -4.803740 -0.646250 -6.728726 -0.000002 0.000061 0.000058
5 C -1.533730 0.123698 -1.973717 -0.000029 -0.000198 -0.000244
6 C -2.107704 2.690455 -1.313794 0.000066 0.000070 0.000061
7 C -1.004356 3.753778 0.747576 -0.000117 0.000007 -0.000134
8 C 0.780652 2.385487 2.367926 -0.000015 0.000035 0.000021
9 C 1.274346 -0.248947 1.554241 -0.000037 0.000103 -0.000093
10 C 0.191087 -1.343103 -0.491220 0.000009 0.000705 0.000713
11 N 3.061920 -1.704620 3.114616 -0.000487 -0.000225 0.000290
12 O 5.315622 -1.492977 2.579376 0.000326 -0.000041 -0.000070
13 O 2.152277 -2.966233 4.843446 0.000148 0.000217 -0.000185
14 O 1.788954 3.324980 4.249314 0.000068 0.000057 0.000144
15 H -3.424714 3.752866 -2.480242 0.000015 -0.000044 -0.000035
16 H -1.406133 5.698104 1.292871 0.000014 0.000013 0.000018
17 H 0.588110 -3.287127 -1.047381 0.000016 -0.000766 -0.000674
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.0716 -0.0841 0.0129 -0.0870 0.0596 -0.0113 -0.0028 0.0488
2 -0.0841 0.5426 0.1794 0.0496 -0.4356 -0.1473 0.0405 -0.0612
3 0.0129 0.1794 0.1438 -0.0168 -0.1343 -0.1505 0.0007 0.0228
4 -0.0870 0.0496 -0.0168 0.3069 -0.0296 0.2007 -0.0722 -0.0025
5 0.0596 -0.4356 -0.1343 -0.0296 0.6706 0.2544 0.0235 -0.0989
6 -0.0113 -0.1473 -0.1505 0.2007 0.2544 0.5499 -0.0358 -0.0389
7 -0.0028 0.0405 0.0007 -0.0722 0.0235 -0.0358 0.1385 0.0042
8 0.0488 -0.0612 0.0228 -0.0025 -0.0989 -0.0389 0.0042 0.3680
9 0.0042 0.0218 0.0315 -0.0493 -0.0156 -0.1092 0.1655 0.2023
10 0.0023 0.0000 0.0065 -0.0189 -0.0234 -0.0373 -0.0465 -0.0420
11 -0.0019 -0.0070 -0.0049 0.0100 0.0268 0.0284 -0.0734 -0.2231
12 0.0053 -0.0016 0.0035 -0.0183 -0.0143 -0.0327 -0.0975 -0.1797
13 0.0141 -0.0031 0.0029 -0.1104 -0.0147 -0.0897 -0.0180 -0.0039
14 -0.0142 -0.0389 -0.0462 -0.0185 -0.1470 -0.0791 0.0101 0.0184
15 -0.0032 -0.0320 -0.0115 -0.0919 -0.0738 -0.2113 -0.0249 0.0025
16 0.0033 0.0012 -0.0073 0.0016 -0.0229 0.0003 -0.0003 -0.0015
17 0.0037 0.0067 0.0035 -0.0171 -0.0243 -0.0315 0.0016 -0.0025
18 -0.0057 -0.0013 0.0010 0.0032 -0.0376 -0.0248 0.0002 -0.0034
19 0.0003 -0.0022 -0.0007 0.0054 0.0072 0.0064 -0.0019 0.0006
20 -0.0018 0.0008 -0.0019 0.0053 -0.0062 0.0016 -0.0001 0.0002
21 -0.0006 -0.0021 -0.0020 0.0057 0.0030 0.0127 -0.0018 0.0019
22 0.0006 0.0025 0.0018 -0.0047 -0.0020 -0.0048 -0.0004 0.0004
23 0.0009 -0.0104 -0.0047 -0.0019 0.0031 0.0004 0.0019 0.0004
24 0.0005 0.0025 0.0023 -0.0049 -0.0039 -0.0106 0.0014 -0.0004
25 -0.0002 -0.0003 0.0002 0.0010 0.0042 0.0022 0.0005 -0.0006
26 -0.0006 -0.0027 -0.0020 0.0087 0.0008 0.0114 -0.0022 0.0038
27 -0.0002 0.0001 -0.0007 0.0048 0.0044 0.0101 -0.0022 -0.0001
28 -0.0022 0.0089 0.0041 -0.0254 -0.0075 -0.0351 0.0064 -0.0023
29 -0.0009 -0.0058 -0.0035 -0.0088 0.0215 0.0014 -0.0031 -0.0010
30 -0.0017 0.0121 0.0029 -0.0348 -0.0006 -0.0489 0.0003 -0.0055
31 0.0005 -0.0028 -0.0007 0.0000 0.0027 -0.0023 -0.0001 -0.0001
32 -0.0002 0.0000 -0.0002 0.0008 0.0036 0.0016 -0.0013 -0.0010
33 0.0001 0.0012 0.0008 -0.0031 -0.0011 -0.0019 0.0016 -0.0002
34 0.0003 -0.0009 -0.0005 0.0004 0.0017 0.0006 -0.0012 0.0000
35 -0.0004 0.0040 0.0017 -0.0004 -0.0053 -0.0025 0.0009 0.0000
36 -0.0001 0.0001 -0.0000 0.0008 -0.0001 0.0004 -0.0007 0.0002
37 0.0007 -0.0063 -0.0027 -0.0004 0.0067 0.0039 -0.0007 0.0005
38 -0.0000 0.0009 0.0002 0.0004 -0.0021 -0.0016 0.0004 0.0002
39 -0.0002 0.0005 0.0003 -0.0001 -0.0005 0.0001 -0.0005 0.0001
40 -0.0002 -0.0022 -0.0015 0.0027 0.0020 0.0046 -0.0007 0.0003
41 -0.0005 0.0014 0.0001 0.0023 0.0000 0.0031 -0.0017 0.0009
42 -0.0005 -0.0024 -0.0020 0.0046 0.0045 0.0086 -0.0013 0.0001
43 0.0003 -0.0028 -0.0010 -0.0015 0.0022 0.0010 -0.0006 -0.0009
44 -0.0007 0.0020 0.0002 0.0024 -0.0004 0.0037 -0.0007 -0.0007
45 0.0002 -0.0039 -0.0020 0.0018 0.0045 0.0035 -0.0026 -0.0014
46 -0.0008 -0.0036 -0.0009 0.0018 0.0013 0.0001 -0.0007 0.0011
47 -0.0004 0.0003 0.0005 0.0004 0.0002 -0.0007 0.0003 -0.0004
48 0.0011 -0.0060 -0.0035 -0.0006 0.0053 0.0044 -0.0003 0.0000
49 0.0008 -0.0074 -0.0027 -0.0006 0.0072 0.0048 -0.0009 0.0004
50 -0.0019 0.0054 0.0005 -0.0009 -0.0066 -0.0043 0.0005 -0.0003
51 0.0005 -0.0093 -0.0047 0.0004 0.0109 0.0055 -0.0000 -0.0003
9 10 11 12 13 14 15 16
1 0.0042 0.0023 -0.0019 0.0053 0.0141 -0.0142 -0.0032 0.0033
2 0.0218 0.0000 -0.0070 -0.0016 -0.0031 -0.0389 -0.0320 0.0012
3 0.0315 0.0065 -0.0049 0.0035 0.0029 -0.0462 -0.0115 -0.0073
4 -0.0493 -0.0189 0.0100 -0.0183 -0.1104 -0.0185 -0.0919 0.0016
5 -0.0156 -0.0234 0.0268 -0.0143 -0.0147 -0.1470 -0.0738 -0.0229
6 -0.1092 -0.0373 0.0284 -0.0327 -0.0897 -0.0791 -0.2113 0.0003
7 0.1655 -0.0465 -0.0734 -0.0975 -0.0180 0.0101 -0.0249 -0.0003
8 0.2023 -0.0420 -0.2231 -0.1797 -0.0039 0.0184 0.0025 -0.0015
9 0.3471 -0.0806 -0.2199 -0.2326 -0.0326 0.0208 -0.0266 -0.0014
10 -0.0806 0.0641 0.0601 0.1123 -0.0016 0.0047 -0.0007 -0.0005
11 -0.2199 0.0601 0.2073 0.1929 0.0039 -0.0056 0.0015 0.0001
12 -0.2326 0.1123 0.1929 0.2610 -0.0011 0.0025 0.0007 0.0005
13 -0.0326 -0.0016 0.0039 -0.0011 0.3362 -0.1233 0.2290 -0.0840
14 0.0208 0.0047 -0.0056 0.0025 -0.1233 0.5954 0.1040 0.0654
15 -0.0266 -0.0007 0.0015 0.0007 0.2290 0.1040 0.4741 -0.0088
16 -0.0014 -0.0005 0.0001 0.0005 -0.0840 0.0654 -0.0088 0.3799
17 0.0006 0.0001 -0.0013 -0.0001 0.0537 -0.2325 -0.0298 -0.1136
18 -0.0015 0.0004 -0.0001 -0.0004 -0.0146 -0.0142 -0.0774 0.2862
19 -0.0010 0.0006 -0.0002 0.0003 0.0089 -0.0164 -0.0039 -0.1358
20 0.0005 -0.0002 0.0003 -0.0003 -0.0111 -0.0227 -0.0300 -0.0491
21 -0.0022 0.0002 -0.0003 0.0004 -0.0007 -0.0373 -0.0167 -0.1447
22 -0.0004 0.0000 0.0003 -0.0006 -0.0052 0.0056 0.0096 -0.0104
23 0.0026 -0.0004 -0.0014 -0.0016 0.0055 -0.0056 0.0097 -0.0074
24 0.0017 -0.0006 -0.0002 -0.0004 0.0088 0.0096 0.0069 -0.0206
25 -0.0018 -0.0003 0.0002 -0.0004 -0.0209 -0.0013 -0.0279 0.0006
26 -0.0018 0.0007 -0.0002 0.0007 -0.0087 0.0176 -0.0012 0.0020
27 -0.0015 0.0000 0.0003 0.0002 -0.0327 0.0079 -0.0391 0.0006
28 0.0011 0.0008 0.0010 -0.0008 -0.1280 0.0705 -0.0653 -0.0035
29 -0.0071 -0.0004 0.0010 -0.0010 0.0845 -0.1577 0.0522 0.0218
30 0.0019 -0.0015 0.0010 0.0004 -0.0578 0.0344 -0.1075 0.0010
31 0.0018 -0.0007 -0.0007 -0.0010 0.0090 0.0008 -0.0000 0.0008
32 -0.0014 0.0002 0.0005 0.0006 -0.0017 -0.0014 -0.0081 -0.0007
33 0.0005 -0.0003 -0.0001 -0.0007 -0.0017 -0.0048 0.0047 0.0011
34 -0.0011 0.0001 0.0002 0.0006 0.0012 -0.0004 -0.0032 -0.0009
35 0.0007 0.0002 0.0002 0.0003 -0.0005 0.0003 0.0021 -0.0002
36 -0.0005 0.0001 0.0001 0.0002 0.0007 0.0003 -0.0007 -0.0004
37 -0.0010 -0.0002 -0.0005 -0.0006 -0.0008 -0.0005 0.0009 0.0003
38 0.0012 -0.0003 -0.0003 -0.0003 0.0025 0.0022 0.0006 0.0003
39 -0.0009 0.0004 0.0004 0.0006 -0.0020 -0.0013 -0.0004 -0.0006
40 -0.0008 0.0002 -0.0001 0.0004 -0.0018 -0.0023 -0.0055 -0.0002
41 -0.0018 0.0002 0.0003 0.0005 -0.0021 -0.0017 -0.0045 0.0036
42 -0.0016 0.0006 0.0002 0.0008 -0.0056 -0.0053 -0.0091 -0.0017
43 -0.0022 -0.0002 -0.0008 -0.0004 -0.0013 0.0025 -0.0023 -0.1555
44 -0.0016 -0.0001 0.0008 0.0004 0.0169 -0.0124 0.0148 0.0970
45 -0.0035 -0.0001 -0.0007 -0.0008 0.0057 -0.0034 0.0073 -0.1072
46 -0.0006 -0.0003 -0.0003 -0.0005 0.0043 0.0017 -0.0051 0.0058
47 0.0000 0.0000 0.0001 0.0001 0.0010 0.0017 -0.0026 0.0028
48 -0.0002 -0.0003 -0.0005 -0.0007 -0.0058 -0.0020 0.0001 0.0056
49 -0.0005 -0.0004 -0.0005 -0.0009 0.0003 0.0167 0.0066 -0.0005
50 0.0006 0.0003 0.0004 0.0006 0.0027 -0.0111 -0.0039 0.0014
51 -0.0005 -0.0005 -0.0006 -0.0009 -0.0024 0.0157 0.0077 -0.0022
17 18 19 20 21 22 23 24
1 0.0037 -0.0057 0.0003 -0.0018 -0.0006 0.0006 0.0009 0.0005
2 0.0067 -0.0013 -0.0022 0.0008 -0.0021 0.0025 -0.0104 0.0025
3 0.0035 0.0010 -0.0007 -0.0019 -0.0020 0.0018 -0.0047 0.0023
4 -0.0171 0.0032 0.0054 0.0053 0.0057 -0.0047 -0.0019 -0.0049
5 -0.0243 -0.0376 0.0072 -0.0062 0.0030 -0.0020 0.0031 -0.0039
6 -0.0315 -0.0248 0.0064 0.0016 0.0127 -0.0048 0.0004 -0.0106
7 0.0016 0.0002 -0.0019 -0.0001 -0.0018 -0.0004 0.0019 0.0014
8 -0.0025 -0.0034 0.0006 0.0002 0.0019 0.0004 0.0004 -0.0004
9 0.0006 -0.0015 -0.0010 0.0005 -0.0022 -0.0004 0.0026 0.0017
10 0.0001 0.0004 0.0006 -0.0002 0.0002 0.0000 -0.0004 -0.0006
11 -0.0013 -0.0001 -0.0002 0.0003 -0.0003 0.0003 -0.0014 -0.0002
12 -0.0001 -0.0004 0.0003 -0.0003 0.0004 -0.0006 -0.0016 -0.0004
13 0.0537 -0.0146 0.0089 -0.0111 -0.0007 -0.0052 0.0055 0.0088
14 -0.2325 -0.0142 -0.0164 -0.0227 -0.0373 0.0056 -0.0056 0.0096
15 -0.0298 -0.0774 -0.0039 -0.0300 -0.0167 0.0096 0.0097 0.0069
16 -0.1136 0.2862 -0.1358 -0.0491 -0.1447 -0.0104 -0.0074 -0.0206
17 0.5585 0.0927 -0.0307 -0.1628 -0.1048 -0.0130 0.0289 -0.0033
18 0.0927 0.5507 -0.1346 -0.1294 -0.2986 -0.0231 0.0054 -0.0279
19 -0.0307 -0.1346 0.3084 -0.0783 0.2271 -0.1153 0.0527 -0.0326
20 -0.1628 -0.1294 -0.0783 0.6213 0.1825 0.0571 -0.1488 0.0326
21 -0.1048 -0.2986 0.2271 0.1825 0.5106 -0.0300 0.0259 -0.0945
22 -0.0130 -0.0231 -0.1153 0.0571 -0.0300 0.3695 -0.0257 0.2528
23 0.0289 0.0054 0.0527 -0.1488 0.0259 -0.0257 0.4813 0.1405
24 -0.0033 -0.0279 -0.0326 0.0326 -0.0945 0.2528 0.1405 0.5866
25 -0.0035 -0.0020 0.0015 0.0242 0.0034 -0.0869 0.0300 -0.0122
26 -0.0093 -0.0028 0.0174 -0.0201 0.0072 0.0397 -0.1450 0.0079
27 -0.0104 -0.0044 -0.0004 0.0159 0.0171 -0.0064 -0.0041 -0.0754
28 0.0218 0.0012 -0.0058 -0.0019 -0.0085 0.0113 -0.0201 -0.0025
29 -0.0253 0.0123 0.0036 0.0006 0.0052 -0.0145 -0.0025 -0.0232
30 0.0119 0.0126 -0.0053 -0.0020 -0.0083 0.0003 -0.0305 -0.0119
31 0.0009 0.0024 0.0020 -0.0024 -0.0020 0.0009 0.0223 0.0095
32 -0.0016 -0.0016 0.0001 -0.0046 -0.0038 0.0248 -0.0200 0.0206
33 -0.0001 0.0007 -0.0007 -0.0067 -0.0018 0.0101 0.0161 0.0252
34 -0.0004 -0.0009 0.0012 0.0020 0.0015 -0.0050 -0.0059 -0.0077
35 -0.0002 -0.0006 -0.0003 0.0014 0.0003 -0.0038 -0.0026 -0.0046
36 -0.0002 -0.0006 0.0004 0.0014 0.0006 -0.0035 -0.0023 -0.0047
37 0.0008 0.0007 -0.0001 -0.0003 0.0002 0.0003 0.0010 0.0007
38 0.0007 0.0011 0.0000 -0.0001 -0.0005 0.0005 0.0014 0.0006
39 -0.0000 -0.0011 -0.0000 0.0023 0.0024 -0.0043 -0.0051 -0.0115
40 0.0102 0.0020 -0.0153 -0.0082 -0.0498 -0.1643 -0.0731 -0.1847
41 -0.0005 0.0031 -0.0019 0.0257 0.0014 -0.0782 -0.1673 -0.1666
42 0.0117 0.0068 -0.0464 -0.0074 -0.0478 -0.1873 -0.1596 -0.3984
43 0.1002 -0.1058 -0.0023 0.0068 -0.0084 0.0080 0.0018 -0.0034
44 -0.1286 0.0770 -0.0086 0.0122 -0.0085 0.0015 -0.0015 -0.0050
45 0.0801 -0.1330 -0.0176 0.0116 -0.0101 -0.0034 -0.0053 0.0040
46 -0.0127 -0.0035 -0.0516 0.0573 0.0065 0.0009 0.0198 0.0075
47 -0.0060 -0.0014 0.0574 -0.2970 -0.0704 0.0017 -0.0115 -0.0062
48 -0.0218 -0.0015 0.0055 -0.0701 -0.0643 -0.0034 0.0175 0.0088
49 0.0024 -0.0022 -0.0008 -0.0013 0.0004 0.0054 0.0039 -0.0034
50 0.0002 0.0009 -0.0005 0.0011 0.0009 0.0012 0.0015 -0.0029
51 0.0016 0.0001 0.0005 -0.0009 -0.0014 -0.0057 0.0010 0.0028
25 26 27 28 29 30 31 32
1 -0.0002 -0.0006 -0.0002 -0.0022 -0.0009 -0.0017 0.0005 -0.0002
2 -0.0003 -0.0027 0.0001 0.0089 -0.0058 0.0121 -0.0028 0.0000
3 0.0002 -0.0020 -0.0007 0.0041 -0.0035 0.0029 -0.0007 -0.0002
4 0.0010 0.0087 0.0048 -0.0254 -0.0088 -0.0348 0.0000 0.0008
5 0.0042 0.0008 0.0044 -0.0075 0.0215 -0.0006 0.0027 0.0036
6 0.0022 0.0114 0.0101 -0.0351 0.0014 -0.0489 -0.0023 0.0016
7 0.0005 -0.0022 -0.0022 0.0064 -0.0031 0.0003 -0.0001 -0.0013
8 -0.0006 0.0038 -0.0001 -0.0023 -0.0010 -0.0055 -0.0001 -0.0010
9 -0.0018 -0.0018 -0.0015 0.0011 -0.0071 0.0019 0.0018 -0.0014
10 -0.0003 0.0007 0.0000 0.0008 -0.0004 -0.0015 -0.0007 0.0002
11 0.0002 -0.0002 0.0003 0.0010 0.0010 0.0010 -0.0007 0.0005
12 -0.0004 0.0007 0.0002 -0.0008 -0.0010 0.0004 -0.0010 0.0006
13 -0.0209 -0.0087 -0.0327 -0.1280 0.0845 -0.0578 0.0090 -0.0017
14 -0.0013 0.0176 0.0079 0.0705 -0.1577 0.0344 0.0008 -0.0014
15 -0.0279 -0.0012 -0.0391 -0.0653 0.0522 -0.1075 -0.0000 -0.0081
16 0.0006 0.0020 0.0006 -0.0035 0.0218 0.0010 0.0008 -0.0007
17 -0.0035 -0.0093 -0.0104 0.0218 -0.0253 0.0119 0.0009 -0.0016
18 -0.0020 -0.0028 -0.0044 0.0012 0.0123 0.0126 0.0024 -0.0016
19 0.0015 0.0174 -0.0004 -0.0058 0.0036 -0.0053 0.0020 0.0001
20 0.0242 -0.0201 0.0159 -0.0019 0.0006 -0.0020 -0.0024 -0.0046
21 0.0034 0.0072 0.0171 -0.0085 0.0052 -0.0083 -0.0020 -0.0038
22 -0.0869 0.0397 -0.0064 0.0113 -0.0145 0.0003 0.0009 0.0248
23 0.0300 -0.1450 -0.0041 -0.0201 -0.0025 -0.0305 0.0223 -0.0200
24 -0.0122 0.0079 -0.0754 -0.0025 -0.0232 -0.0119 0.0095 0.0206
25 0.3193 -0.0245 0.2229 -0.1223 -0.0540 -0.1346 -0.0742 0.0285
26 -0.0245 0.4618 0.1431 -0.0377 -0.1691 -0.1197 0.0214 -0.1125
27 0.2229 0.1431 0.5151 -0.1254 -0.1409 -0.2891 -0.0343 -0.0044
28 -0.1223 -0.0377 -0.1254 0.3325 -0.0966 0.2399 -0.0163 -0.0080
29 -0.0540 -0.1691 -0.1409 -0.0966 0.6396 0.1632 0.0065 0.0162
30 -0.1346 -0.1197 -0.2891 0.2399 0.1632 0.5212 -0.0149 -0.0010
31 -0.0742 0.0214 -0.0343 -0.0163 0.0065 -0.0149 0.7318 0.0313
32 0.0285 -0.1125 -0.0044 -0.0080 0.0162 -0.0010 0.0313 0.4165
33 -0.0298 -0.0149 -0.0891 -0.0247 0.0188 -0.0238 -0.1107 -0.2283
34 -0.0560 0.0103 -0.0020 0.0001 0.0026 0.0011 -0.4923 -0.0121
35 0.0131 0.0195 0.0057 0.0020 -0.0032 -0.0020 0.0017 -0.0834
36 -0.0104 0.0071 0.0138 0.0002 -0.0011 0.0020 0.0527 0.0220
37 0.0113 0.0029 -0.0050 0.0024 0.0020 0.0008 -0.1461 -0.0605
38 -0.0032 -0.0058 0.0385 0.0009 -0.0042 0.0007 -0.0684 -0.2121
39 0.0024 0.0417 -0.0272 0.0007 0.0002 0.0012 0.1029 0.1951
40 0.0186 -0.0199 -0.0100 0.0021 0.0027 0.0021 -0.0102 -0.0035
41 -0.0168 -0.0336 -0.0513 0.0085 -0.0086 0.0057 -0.0037 0.0048
42 -0.0085 -0.0555 -0.0248 0.0049 -0.0018 0.0074 -0.0025 0.0041
43 -0.0009 -0.0002 0.0005 0.0026 0.0011 0.0007 0.0003 -0.0001
44 -0.0010 0.0001 -0.0004 -0.0001 -0.0041 -0.0037 0.0016 0.0011
45 0.0002 0.0001 -0.0010 -0.0002 -0.0016 0.0012 0.0012 0.0003
46 -0.0016 0.0024 -0.0038 -0.0000 -0.0002 0.0009 0.0045 0.0024
47 0.0025 -0.0009 0.0015 -0.0002 0.0001 0.0003 0.0002 -0.0004
48 -0.0039 0.0011 -0.0023 0.0008 0.0010 0.0008 -0.0031 -0.0006
49 0.0085 -0.0110 -0.0082 -0.0519 0.0559 0.0074 0.0011 -0.0011
50 0.0033 -0.0058 -0.0044 0.0570 -0.2979 -0.0698 0.0005 0.0007
51 0.0007 -0.0229 -0.0015 0.0067 -0.0697 -0.0638 0.0035 -0.0008
33 34 35 36 37 38 39 40
1 0.0001 0.0003 -0.0004 -0.0001 0.0007 -0.0000 -0.0002 -0.0002
2 0.0012 -0.0009 0.0040 0.0001 -0.0063 0.0009 0.0005 -0.0022
3 0.0008 -0.0005 0.0017 -0.0000 -0.0027 0.0002 0.0003 -0.0015
4 -0.0031 0.0004 -0.0004 0.0008 -0.0004 0.0004 -0.0001 0.0027
5 -0.0011 0.0017 -0.0053 -0.0001 0.0067 -0.0021 -0.0005 0.0020
6 -0.0019 0.0006 -0.0025 0.0004 0.0039 -0.0016 0.0001 0.0046
7 0.0016 -0.0012 0.0009 -0.0007 -0.0007 0.0004 -0.0005 -0.0007
8 -0.0002 0.0000 0.0000 0.0002 0.0005 0.0002 0.0001 0.0003
9 0.0005 -0.0011 0.0007 -0.0005 -0.0010 0.0012 -0.0009 -0.0008
10 -0.0003 0.0001 0.0002 0.0001 -0.0002 -0.0003 0.0004 0.0002
11 -0.0001 0.0002 0.0002 0.0001 -0.0005 -0.0003 0.0004 -0.0001
12 -0.0007 0.0006 0.0003 0.0002 -0.0006 -0.0003 0.0006 0.0004
13 -0.0017 0.0012 -0.0005 0.0007 -0.0008 0.0025 -0.0020 -0.0018
14 -0.0048 -0.0004 0.0003 0.0003 -0.0005 0.0022 -0.0013 -0.0023
15 0.0047 -0.0032 0.0021 -0.0007 0.0009 0.0006 -0.0004 -0.0055
16 0.0011 -0.0009 -0.0002 -0.0004 0.0003 0.0003 -0.0006 -0.0002
17 -0.0001 -0.0004 -0.0002 -0.0002 0.0008 0.0007 -0.0000 0.0102
18 0.0007 -0.0009 -0.0006 -0.0006 0.0007 0.0011 -0.0011 0.0020
19 -0.0007 0.0012 -0.0003 0.0004 -0.0001 0.0000 -0.0000 -0.0153
20 -0.0067 0.0020 0.0014 0.0014 -0.0003 -0.0001 0.0023 -0.0082
21 -0.0018 0.0015 0.0003 0.0006 0.0002 -0.0005 0.0024 -0.0498
22 0.0101 -0.0050 -0.0038 -0.0035 0.0003 0.0005 -0.0043 -0.1643
23 0.0161 -0.0059 -0.0026 -0.0023 0.0010 0.0014 -0.0051 -0.0731
24 0.0252 -0.0077 -0.0046 -0.0047 0.0007 0.0006 -0.0115 -0.1847
25 -0.0298 -0.0560 0.0131 -0.0104 0.0113 -0.0032 0.0024 0.0186
26 -0.0149 0.0103 0.0195 0.0071 0.0029 -0.0058 0.0417 -0.0199
27 -0.0891 -0.0020 0.0057 0.0138 -0.0050 0.0385 -0.0272 -0.0100
28 -0.0247 0.0001 0.0020 0.0002 0.0024 0.0009 0.0007 0.0021
29 0.0188 0.0026 -0.0032 -0.0011 0.0020 -0.0042 0.0002 0.0027
30 -0.0238 0.0011 -0.0020 0.0020 0.0008 0.0007 0.0012 0.0021
31 -0.1107 -0.4923 0.0017 0.0527 -0.1461 -0.0684 0.1029 -0.0102
32 -0.2283 -0.0121 -0.0834 0.0220 -0.0605 -0.2121 0.1951 -0.0035
33 0.5217 0.0740 0.0236 -0.1002 0.0845 0.1920 -0.3209 -0.0019
34 0.0740 0.5910 0.0383 -0.1169 -0.0462 -0.0363 0.0509 0.0067
35 0.0236 0.0383 0.0564 -0.0485 -0.0508 0.0142 0.0165 0.0020
36 -0.1002 -0.1169 -0.0485 0.0990 0.0752 0.0176 -0.0083 0.0009
37 0.0845 -0.0462 -0.0508 0.0752 0.1800 0.1056 -0.1536 0.0015
38 0.1920 -0.0363 0.0142 0.0176 0.1056 0.2064 -0.2500 0.0007
39 -0.3209 0.0509 0.0165 -0.0083 -0.1536 -0.2500 0.3615 0.0010
40 -0.0019 0.0067 0.0020 0.0009 0.0015 0.0007 0.0010 0.1636
41 -0.0016 -0.0005 -0.0006 0.0002 0.0006 -0.0004 -0.0006 0.0952
42 -0.0136 0.0016 0.0006 0.0026 -0.0009 -0.0026 0.0077 0.2402
43 -0.0000 -0.0009 0.0000 0.0001 0.0000 0.0002 -0.0001 -0.0029
44 -0.0009 -0.0008 -0.0002 0.0002 -0.0005 -0.0010 0.0011 -0.0005
45 -0.0003 -0.0012 0.0000 0.0002 -0.0001 0.0002 -0.0003 -0.0009
46 -0.0012 -0.0036 -0.0002 0.0005 -0.0009 -0.0010 0.0009 -0.0007
47 -0.0013 0.0001 0.0001 0.0002 -0.0002 -0.0004 0.0008 -0.0015
48 0.0035 0.0012 0.0001 -0.0006 0.0011 0.0019 -0.0027 0.0013
49 0.0012 -0.0045 0.0007 0.0004 -0.0002 -0.0016 0.0018 -0.0026
50 0.0017 -0.0014 -0.0001 -0.0001 -0.0001 -0.0011 0.0006 0.0003
51 0.0008 0.0002 -0.0004 0.0002 0.0003 0.0023 -0.0022 -0.0005
41 42 43 44 45 46 47 48
1 -0.0005 -0.0005 0.0003 -0.0007 0.0002 -0.0008 -0.0004 0.0011
2 0.0014 -0.0024 -0.0028 0.0020 -0.0039 -0.0036 0.0003 -0.0060
3 0.0001 -0.0020 -0.0010 0.0002 -0.0020 -0.0009 0.0005 -0.0035
4 0.0023 0.0046 -0.0015 0.0024 0.0018 0.0018 0.0004 -0.0006
5 0.0000 0.0045 0.0022 -0.0004 0.0045 0.0013 0.0002 0.0053
6 0.0031 0.0086 0.0010 0.0037 0.0035 0.0001 -0.0007 0.0044
7 -0.0017 -0.0013 -0.0006 -0.0007 -0.0026 -0.0007 0.0003 -0.0003
8 0.0009 0.0001 -0.0009 -0.0007 -0.0014 0.0011 -0.0004 0.0000
9 -0.0018 -0.0016 -0.0022 -0.0016 -0.0035 -0.0006 0.0000 -0.0002
10 0.0002 0.0006 -0.0002 -0.0001 -0.0001 -0.0003 0.0000 -0.0003
11 0.0003 0.0002 -0.0008 0.0008 -0.0007 -0.0003 0.0001 -0.0005
12 0.0005 0.0008 -0.0004 0.0004 -0.0008 -0.0005 0.0001 -0.0007
13 -0.0021 -0.0056 -0.0013 0.0169 0.0057 0.0043 0.0010 -0.0058
14 -0.0017 -0.0053 0.0025 -0.0124 -0.0034 0.0017 0.0017 -0.0020
15 -0.0045 -0.0091 -0.0023 0.0148 0.0073 -0.0051 -0.0026 0.0001
16 0.0036 -0.0017 -0.1555 0.0970 -0.1072 0.0058 0.0028 0.0056
17 -0.0005 0.0117 0.1002 -0.1286 0.0801 -0.0127 -0.0060 -0.0218
18 0.0031 0.0068 -0.1058 0.0770 -0.1330 -0.0035 -0.0014 -0.0015
19 -0.0019 -0.0464 -0.0023 -0.0086 -0.0176 -0.0516 0.0574 0.0055
20 0.0257 -0.0074 0.0068 0.0122 0.0116 0.0573 -0.2970 -0.0701
21 0.0014 -0.0478 -0.0084 -0.0085 -0.0101 0.0065 -0.0704 -0.0643
22 -0.0782 -0.1873 0.0080 0.0015 -0.0034 0.0009 0.0017 -0.0034
23 -0.1673 -0.1596 0.0018 -0.0015 -0.0053 0.0198 -0.0115 0.0175
24 -0.1666 -0.3984 -0.0034 -0.0050 0.0040 0.0075 -0.0062 0.0088
25 -0.0168 -0.0085 -0.0009 -0.0010 0.0002 -0.0016 0.0025 -0.0039
26 -0.0336 -0.0555 -0.0002 0.0001 0.0001 0.0024 -0.0009 0.0011
27 -0.0513 -0.0248 0.0005 -0.0004 -0.0010 -0.0038 0.0015 -0.0023
28 0.0085 0.0049 0.0026 -0.0001 -0.0002 -0.0000 -0.0002 0.0008
29 -0.0086 -0.0018 0.0011 -0.0041 -0.0016 -0.0002 0.0001 0.0010
30 0.0057 0.0074 0.0007 -0.0037 0.0012 0.0009 0.0003 0.0008
31 -0.0037 -0.0025 0.0003 0.0016 0.0012 0.0045 0.0002 -0.0031
32 0.0048 0.0041 -0.0001 0.0011 0.0003 0.0024 -0.0004 -0.0006
33 -0.0016 -0.0136 -0.0000 -0.0009 -0.0003 -0.0012 -0.0013 0.0035
34 -0.0005 0.0016 -0.0009 -0.0008 -0.0012 -0.0036 0.0001 0.0012
35 -0.0006 0.0006 0.0000 -0.0002 0.0000 -0.0002 0.0001 0.0001
36 0.0002 0.0026 0.0001 0.0002 0.0002 0.0005 0.0002 -0.0006
37 0.0006 -0.0009 0.0000 -0.0005 -0.0001 -0.0009 -0.0002 0.0011
38 -0.0004 -0.0026 0.0002 -0.0010 0.0002 -0.0010 -0.0004 0.0019
39 -0.0006 0.0077 -0.0001 0.0011 -0.0003 0.0009 0.0008 -0.0027
40 0.0952 0.2402 -0.0029 -0.0005 -0.0009 -0.0007 -0.0015 0.0013
41 0.1771 0.2137 -0.0013 0.0008 0.0003 -0.0038 0.0022 -0.0023
42 0.2137 0.4664 -0.0016 0.0010 -0.0033 -0.0003 0.0003 -0.0016
43 -0.0013 -0.0016 0.1572 -0.1058 0.1211 -0.0033 -0.0018 0.0032
44 0.0008 0.0010 -0.1058 0.1310 -0.0807 -0.0012 0.0002 0.0010
45 0.0003 -0.0033 0.1211 -0.0807 0.1389 0.0027 0.0009 -0.0010
46 -0.0038 -0.0003 -0.0033 -0.0012 0.0027 0.0462 -0.0623 -0.0029
47 0.0022 0.0003 -0.0018 0.0002 0.0009 -0.0623 0.3117 0.0770
48 -0.0023 -0.0016 0.0032 0.0010 -0.0010 -0.0029 0.0770 0.0613
49 -0.0028 -0.0023 0.0003 0.0012 -0.0003 0.0001 -0.0010 -0.0002
50 -0.0000 0.0015 0.0001 -0.0002 -0.0005 -0.0003 0.0008 0.0002
51 -0.0028 -0.0044 -0.0003 0.0004 0.0008 0.0004 -0.0013 -0.0004
49 50 51
1 0.0008 -0.0019 0.0005
2 -0.0074 0.0054 -0.0093
3 -0.0027 0.0005 -0.0047
4 -0.0006 -0.0009 0.0004
5 0.0072 -0.0066 0.0109
6 0.0048 -0.0043 0.0055
7 -0.0009 0.0005 -0.0000
8 0.0004 -0.0003 -0.0003
9 -0.0005 0.0006 -0.0005
10 -0.0004 0.0003 -0.0005
11 -0.0005 0.0004 -0.0006
12 -0.0009 0.0006 -0.0009
13 0.0003 0.0027 -0.0024
14 0.0167 -0.0111 0.0157
15 0.0066 -0.0039 0.0077
16 -0.0005 0.0014 -0.0022
17 0.0024 0.0002 0.0016
18 -0.0022 0.0009 0.0001
19 -0.0008 -0.0005 0.0005
20 -0.0013 0.0011 -0.0009
21 0.0004 0.0009 -0.0014
22 0.0054 0.0012 -0.0057
23 0.0039 0.0015 0.0010
24 -0.0034 -0.0029 0.0028
25 0.0085 0.0033 0.0007
26 -0.0110 -0.0058 -0.0229
27 -0.0082 -0.0044 -0.0015
28 -0.0519 0.0570 0.0067
29 0.0559 -0.2979 -0.0697
30 0.0074 -0.0698 -0.0638
31 0.0011 0.0005 0.0035
32 -0.0011 0.0007 -0.0008
33 0.0012 0.0017 0.0008
34 -0.0045 -0.0014 0.0002
35 0.0007 -0.0001 -0.0004
36 0.0004 -0.0001 0.0002
37 -0.0002 -0.0001 0.0003
38 -0.0016 -0.0011 0.0023
39 0.0018 0.0006 -0.0022
40 -0.0026 0.0003 -0.0005
41 -0.0028 -0.0000 -0.0028
42 -0.0023 0.0015 -0.0044
43 0.0003 0.0001 -0.0003
44 0.0012 -0.0002 0.0004
45 -0.0003 -0.0005 0.0008
46 0.0001 -0.0003 0.0004
47 -0.0010 0.0008 -0.0013
48 -0.0002 0.0002 -0.0004
49 0.0459 -0.0619 -0.0017
50 -0.0619 0.3131 0.0777
51 -0.0017 0.0777 0.0619
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0531 [ -0.2552]
d_dipole_x/ = -0.3431 [ -1.6481]
d_dipole_x/ = -0.1989 [ -0.9552]
d_dipole_x/ = 0.8432 [ 4.0502]
d_dipole_x/ = 0.1341 [ 0.6443]
d_dipole_x/ = 1.0073 [ 4.8382]
d_dipole_x/ = -0.8228 [ -3.9521]
d_dipole_x/ = 0.3427 [ 1.6459]
d_dipole_x/ = -0.4264 [ -2.0481]
d_dipole_x/ = 0.3948 [ 1.8964]
d_dipole_x/ = 0.0326 [ 0.1566]
d_dipole_x/ = 0.1191 [ 0.5719]
d_dipole_x/ = -0.1010 [ -0.4853]
d_dipole_x/ = -0.1905 [ -0.9152]
d_dipole_x/ = -0.3493 [ -1.6776]
d_dipole_x/ = -0.0130 [ -0.0626]
d_dipole_x/ = 0.1039 [ 0.4989]
d_dipole_x/ = 0.1228 [ 0.5898]
d_dipole_x/ = -0.2429 [ -1.1666]
d_dipole_x/ = 0.1366 [ 0.6562]
d_dipole_x/ = -0.1540 [ -0.7397]
d_dipole_x/ = 0.4722 [ 2.2681]
d_dipole_x/ = -0.0859 [ -0.4124]
d_dipole_x/ = 0.3621 [ 1.7391]
d_dipole_x/ = 0.0595 [ 0.2860]
d_dipole_x/ = -0.2015 [ -0.9681]
d_dipole_x/ = 0.0883 [ 0.4243]
d_dipole_x/ = 0.1131 [ 0.5433]
d_dipole_x/ = -0.0800 [ -0.3842]
d_dipole_x/ = 0.1132 [ 0.5435]
d_dipole_x/ = 1.3612 [ 6.5380]
d_dipole_x/ = 0.0875 [ 0.4205]
d_dipole_x/ = -0.0934 [ -0.4484]
d_dipole_x/ = -1.0161 [ -4.8806]
d_dipole_x/ = 0.0645 [ 0.3097]
d_dipole_x/ = 0.0268 [ 0.1289]
d_dipole_x/ = -0.6292 [ -3.0224]
d_dipole_x/ = -0.1092 [ -0.5243]
d_dipole_x/ = 0.1460 [ 0.7014]
d_dipole_x/ = -0.4658 [ -2.2372]
d_dipole_x/ = -0.1326 [ -0.6369]
d_dipole_x/ = -0.3489 [ -1.6759]
d_dipole_x/ = 0.0389 [ 0.1868]
d_dipole_x/ = 0.0459 [ 0.2206]
d_dipole_x/ = -0.1080 [ -0.5187]
d_dipole_x/ = 0.0085 [ 0.0409]
d_dipole_x/ = 0.0396 [ 0.1900]
d_dipole_x/ = -0.0659 [ -0.3164]
d_dipole_x/ = 0.0117 [ 0.0562]
d_dipole_x/ = 0.0588 [ 0.2824]
d_dipole_x/ = -0.0834 [ -0.4004]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.2748 [ 1.3201]
d_dipole_y/ = -1.2350 [ -5.9321]
d_dipole_y/ = -0.1636 [ -0.7858]
d_dipole_y/ = -0.1029 [ -0.4944]
d_dipole_y/ = 1.4425 [ 6.9287]
d_dipole_y/ = 0.5984 [ 2.8742]
d_dipole_y/ = 0.0876 [ 0.4207]
d_dipole_y/ = -0.2956 [ -1.4201]
d_dipole_y/ = 0.2913 [ 1.3991]
d_dipole_y/ = 0.0771 [ 0.3702]
d_dipole_y/ = 0.1798 [ 0.8634]
d_dipole_y/ = 0.0188 [ 0.0905]
d_dipole_y/ = -0.1858 [ -0.8923]
d_dipole_y/ = -0.1267 [ -0.6084]
d_dipole_y/ = -0.3670 [ -1.7629]
d_dipole_y/ = 0.0101 [ 0.0485]
d_dipole_y/ = 0.2209 [ 1.0612]
d_dipole_y/ = 0.1965 [ 0.9438]
d_dipole_y/ = -0.1336 [ -0.6418]
d_dipole_y/ = 0.0431 [ 0.2071]
d_dipole_y/ = -0.1060 [ -0.5093]
d_dipole_y/ = 0.1443 [ 0.6933]
d_dipole_y/ = 0.6059 [ 2.9102]
d_dipole_y/ = 0.4882 [ 2.3447]
d_dipole_y/ = 0.0265 [ 0.1273]
d_dipole_y/ = -0.2980 [ -1.4313]
d_dipole_y/ = -0.0630 [ -0.3027]
d_dipole_y/ = 0.1902 [ 0.9134]
d_dipole_y/ = -0.1404 [ -0.6744]
d_dipole_y/ = 0.2323 [ 1.1158]
d_dipole_y/ = -0.0716 [ -0.3440]
d_dipole_y/ = 0.4739 [ 2.2762]
d_dipole_y/ = -0.6855 [ -3.2927]
d_dipole_y/ = -0.0331 [ -0.1591]
d_dipole_y/ = -0.1838 [ -0.8829]
d_dipole_y/ = 0.2021 [ 0.9709]
d_dipole_y/ = -0.1427 [ -0.6853]
d_dipole_y/ = -0.4420 [ -2.1230]
d_dipole_y/ = 0.4071 [ 1.9553]
d_dipole_y/ = -0.1829 [ -0.8783]
d_dipole_y/ = -0.5212 [ -2.5036]
d_dipole_y/ = -0.4162 [ -1.9990]
d_dipole_y/ = -0.0272 [ -0.1307]
d_dipole_y/ = 0.1044 [ 0.5015]
d_dipole_y/ = -0.0422 [ -0.2025]
d_dipole_y/ = -0.0263 [ -0.1262]
d_dipole_y/ = 0.0099 [ 0.0474]
d_dipole_y/ = -0.1373 [ -0.6594]
d_dipole_y/ = -0.0867 [ -0.4166]
d_dipole_y/ = 0.1391 [ 0.6681]
d_dipole_y/ = -0.1678 [ -0.8061]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.3899 [ 1.8727]
d_dipole_z/ = -1.0269 [ -4.9325]
d_dipole_z/ = -0.4174 [ -2.0046]
d_dipole_z/ = 0.8956 [ 4.3020]
d_dipole_z/ = 0.8750 [ 4.2028]
d_dipole_z/ = 1.8263 [ 8.7719]
d_dipole_z/ = -0.7052 [ -3.3870]
d_dipole_z/ = 0.4337 [ 2.0830]
d_dipole_z/ = -0.6835 [ -3.2828]
d_dipole_z/ = 0.1116 [ 0.5360]
d_dipole_z/ = -0.0528 [ -0.2536]
d_dipole_z/ = 0.4893 [ 2.3501]
d_dipole_z/ = -0.3617 [ -1.7375]
d_dipole_z/ = -0.3773 [ -1.8124]
d_dipole_z/ = -0.6155 [ -2.9562]
d_dipole_z/ = 0.0613 [ 0.2944]
d_dipole_z/ = 0.3066 [ 1.4725]
d_dipole_z/ = 0.1966 [ 0.9444]
d_dipole_z/ = -0.2841 [ -1.3647]
d_dipole_z/ = 0.2515 [ 1.2082]
d_dipole_z/ = -0.3440 [ -1.6525]
d_dipole_z/ = 0.3986 [ 1.9144]
d_dipole_z/ = 0.1036 [ 0.4974]
d_dipole_z/ = 0.9662 [ 4.6409]
d_dipole_z/ = 0.1811 [ 0.8699]
d_dipole_z/ = -0.4255 [ -2.0437]
d_dipole_z/ = -0.0270 [ -0.1298]
d_dipole_z/ = 0.2898 [ 1.3918]
d_dipole_z/ = -0.1887 [ -0.9064]
d_dipole_z/ = 0.3171 [ 1.5231]
d_dipole_z/ = -0.2742 [ -1.3172]
d_dipole_z/ = -0.5256 [ -2.5246]
d_dipole_z/ = 0.9633 [ 4.6269]
d_dipole_z/ = 0.0947 [ 0.4550]
d_dipole_z/ = 0.3029 [ 1.4550]
d_dipole_z/ = -0.4336 [ -2.0827]
d_dipole_z/ = -0.1133 [ -0.5441]
d_dipole_z/ = 0.4170 [ 2.0032]
d_dipole_z/ = -0.6816 [ -3.2738]
d_dipole_z/ = -0.3877 [ -1.8621]
d_dipole_z/ = -0.2872 [ -1.3795]
d_dipole_z/ = -0.9286 [ -4.4601]
d_dipole_z/ = -0.1350 [ -0.6486]
d_dipole_z/ = 0.0784 [ 0.3764]
d_dipole_z/ = -0.0128 [ -0.0617]
d_dipole_z/ = -0.1182 [ -0.5677]
d_dipole_z/ = -0.0030 [ -0.0145]
d_dipole_z/ = -0.0920 [ -0.4421]
d_dipole_z/ = -0.1603 [ -0.7698]
d_dipole_z/ = 0.1029 [ 0.4942]
d_dipole_z/ = -0.0791 [ -0.3798]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-117156.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-117156.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-117156.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 -2.2639386D+00 -3.1808843D+00 -4.7823514D+00 1.5994910D+01
N 2 -2.5911022D+00 -1.0092367D+00 -4.0040611D+00 1.4003070D+01
O 3 -4.2917461D+00 5.3194824D-01 -5.3932062D+00 1.5994910D+01
H 4 -4.8037395D+00 -6.4624987D-01 -6.7287255D+00 1.0078250D+00
C 5 -1.5337301D+00 1.2369830D-01 -1.9737170D+00 1.2000000D+01
C 6 -2.1077039D+00 2.6904546D+00 -1.3137943D+00 1.2000000D+01
C 7 -1.0043564D+00 3.7537782D+00 7.4757588D-01 1.2000000D+01
C 8 7.8065250D-01 2.3854873D+00 2.3679258D+00 1.2000000D+01
C 9 1.2743456D+00 -2.4894666D-01 1.5542405D+00 1.2000000D+01
C 10 1.9108745D-01 -1.3431030D+00 -4.9122024D-01 1.2000000D+01
N 11 3.0619200D+00 -1.7046200D+00 3.1146155D+00 1.4003070D+01
O 12 5.3156217D+00 -1.4929770D+00 2.5793756D+00 1.5994910D+01
O 13 2.1522772D+00 -2.9662334D+00 4.8434456D+00 1.5994910D+01
O 14 1.7889536D+00 3.3249799D+00 4.2493141D+00 1.5994910D+01
H 15 -3.4247140D+00 3.7528659D+00 -2.4802425D+00 1.0078250D+00
H 16 -1.4061327D+00 5.6981036D+00 1.2928710D+00 1.0078250D+00
H 17 5.8810972D-01 -3.2871267D+00 -1.0373811D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.47367D+00
2 -5.25607D+00 3.39239D+01
3 8.05669D-01 1.12158D+01 8.98824D+00
4 -5.81324D+00 3.31316D+00 -1.12201D+00 2.19186D+01
5 3.98137D+00 -2.91067D+01 -8.97425D+00 -2.11329D+00 4.78876D+01
6 -7.54043D-01 -9.84261D+00 -1.00551D+01 1.43360D+01 1.81646D+01 3.92679D+01
7 -1.75330D-01 2.53437D+00 4.15413D-02 -4.82329D+00 1.57283D+00 -2.39037D+00 8.66163D+00
8 3.05358D+00 -3.82836D+00 1.42292D+00 -1.67205D-01 -6.61021D+00 -2.60035D+00 2.59631D-01 2.30079D+01
9 2.60348D-01 1.36004D+00 1.96640D+00 -3.29716D+00 -1.04018D+00 -7.29381D+00 1.03459D+01 1.26483D+01 2.16994D+01
10 5.82354D-01 1.15036D-03 1.62141D+00 -5.04036D+00 -6.21845D+00 -9.92848D+00 -1.15714D+01 -1.04581D+01 -2.00670D+01 6.35761D+01
11 -4.61535D-01 -1.74761D+00 -1.22474D+00 2.64874D+00 7.12893D+00 7.56794D+00 -1.82762D+01 -5.55557D+01 -5.47617D+01 5.95986D+01
12 1.31473D+00 -3.99669D-01 8.74260D-01 -4.85816D+00 -3.80489D+00 -8.71288D+00 -2.42762D+01 -4.47691D+01 -5.79271D+01 1.11403D+02
13 1.01440D+00 -2.24811D-01 2.11711D-01 -8.51476D+00 -1.13377D+00 -6.92304D+00 -1.29884D+00 -2.77939D-01 -2.35239D+00 -4.51530D-01
14 -1.02226D+00 -2.80697D+00 -3.33646D+00 -1.42533D+00 -1.13435D+01 -6.10322D+00 7.31268D-01 1.32987D+00 1.50483D+00 1.33991D+00
15 -2.29916D-01 -2.31065D+00 -8.30106D-01 -7.09081D+00 -5.68969D+00 -1.63022D+01 -1.79673D+00 1.78747D-01 -1.91833D+00 -2.09481D-01
16 2.34896D-01 8.49104D-02 -5.29838D-01 1.23594D-01 -1.76290D+00 2.50421D-02 -2.16049D-02 -1.07469D-01 -9.76284D-02 -1.49308D-01
17 2.65558D-01 4.86697D-01 2.49373D-01 -1.31695D+00 -1.87752D+00 -2.43335D+00 1.14411D-01 -1.82562D-01 4.66500D-02 1.97553D-02
18 -4.12971D-01 -9.29310D-02 6.90810D-02 2.50188D-01 -2.90317D+00 -1.91010D+00 1.66742D-02 -2.44321D-01 -1.06083D-01 1.19219D-01
19 2.00588D-02 -1.55930D-01 -4.90633D-02 4.15139D-01 5.52125D-01 4.92111D-01 -1.35381D-01 4.53248D-02 -7.14440D-02 1.84021D-01
20 -1.31785D-01 5.55795D-02 -1.38137D-01 4.12655D-01 -4.80364D-01 1.26450D-01 -5.85182D-03 1.34867D-02 3.42079D-02 -6.43919D-02
21 -4.03379D-02 -1.54087D-01 -1.44858D-01 4.38598D-01 2.32525D-01 9.80472D-01 -1.28799D-01 1.38371D-01 -1.55250D-01 6.94552D-02
22 4.58241D-02 1.79369D-01 1.31116D-01 -3.60933D-01 -1.52969D-01 -3.67231D-01 -3.02329D-02 3.13328D-02 -3.23047D-02 2.22087D-03
23 6.84216D-02 -7.51106D-01 -3.42515D-01 -1.46156D-01 2.39049D-01 2.77904D-02 1.35136D-01 2.84728D-02 1.88623D-01 -1.27758D-01
24 3.37968D-02 1.82958D-01 1.67890D-01 -3.77391D-01 -3.04040D-01 -8.14426D-01 1.00150D-01 -2.98054D-02 1.24432D-01 -1.74353D-01
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44 4.22880D-01 2.85545D-01 -2.38547D-01 -2.00391D-01 -5.01734D-02 3.73936D-02 -1.30811D-01 -2.43034D-01 2.66882D-01 -1.26404D-01
45 3.31051D-01 7.91974D-02 -8.27457D-02 -3.06615D-01 5.74908D-03 4.88780D-02 -2.03204D-02 4.84263D-02 -6.57598D-02 -2.11887D-01
46 1.19621D+00 6.40509D-01 -3.28159D-01 -9.02880D-01 -4.09583D-02 1.24591D-01 -2.36061D-01 -2.45107D-01 2.14161D-01 -1.85018D-01
47 6.26575D-02 -9.31737D-02 -3.47319D-01 2.05124D-02 2.48913D-02 5.32222D-02 -5.67416D-02 -9.56837D-02 2.04928D-01 -3.84435D-01
48 -8.38271D-01 -1.71697D-01 9.23179D-01 3.04383D-01 1.68625D-02 -1.60630D-01 2.77200D-01 4.73767D-01 -6.82334D-01 3.18386D-01
49 2.95199D-01 -2.81475D-01 3.16606D-01 -1.12423D+00 1.81023D-01 1.02235D-01 -5.27776D-02 -4.08133D-01 4.47696D-01 -6.41417D-01
50 1.34296D-01 1.77685D-01 4.45605D-01 -3.61079D-01 -1.25833D-02 -1.38260D-02 -1.45032D-02 -2.71685D-01 1.55135D-01 6.38471D-02
51 9.32164D-01 -2.18161D-01 2.03752D-01 3.81223D-02 -8.82527D-02 4.73100D-02 6.40413D-02 5.80164D-01 -5.52322D-01 -1.19613D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.10707D+01
42 1.33592D+01 2.91583D+01
43 -3.11592D-01 -3.89255D-01 1.55988D+02
44 2.11579D-01 2.54372D-01 -1.04985D+02 1.29979D+02
45 8.15057D-02 -8.31011D-01 1.20164D+02 -8.00892D+01 1.37819D+02
46 -9.40772D-01 -8.19009D-02 -3.30030D+00 -1.20807D+00 2.67901D+00 4.58861D+01
47 5.48331D-01 7.93587D-02 -1.79931D+00 1.49511D-01 9.13492D-01 -6.18216D+01 3.09323D+02
48 -5.84283D-01 -4.07307D-01 3.20110D+00 1.01913D+00 -9.70942D-01 -2.90826D+00 7.63829D+01 6.08537D+01
49 -7.05877D-01 -5.66020D-01 2.69321D-01 1.15022D+00 -2.57141D-01 5.65008D-02 -9.97241D-01 -1.78374D-01 4.55295D+01
50 -6.75158D-03 3.67723D-01 6.66022D-02 -1.56601D-01 -5.16223D-01 -2.68931D-01 7.57965D-01 1.90585D-01 -6.13940D+01 3.10661D+02
51 -7.00893D-01 -1.09211D+00 -2.97191D-01 4.34009D-01 7.86237D-01 4.02399D-01 -1.32791D+00 -4.30116D-01 -1.71834D+00 7.71294D+01
51
----- ----- ----- ----- -----
51 6.14325D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -52.09 -48.98 -33.32 -15.08 -11.39 58.16
1 -0.03996 -0.02540 0.01420 -0.09470 -0.07799 -0.03102
2 0.07924 0.06496 0.00475 -0.02239 -0.03857 0.03465
3 -0.03386 -0.06589 -0.00625 0.04158 0.05631 0.04120
4 -0.03571 -0.02551 0.00183 -0.04864 -0.08054 0.00466
5 0.07246 0.05019 0.00907 -0.00411 -0.03689 0.03676
6 -0.00879 -0.02894 -0.02021 0.01163 0.05495 0.04919
7 -0.03578 -0.04349 -0.00323 -0.03196 -0.09825 0.02517
8 0.08512 0.06424 -0.00936 0.00436 -0.04597 0.06709
9 0.00537 0.00874 -0.03451 0.00247 0.06628 0.05601
10 -0.02934 -0.05102 0.00602 -0.06622 -0.10654 0.01693
11 0.09860 0.08093 -0.02177 -0.00839 -0.05138 0.08448
12 -0.00929 -0.00287 -0.02756 0.02669 0.07408 0.04470
13 -0.03446 -0.01244 -0.00832 -0.01072 -0.06756 0.02345
14 0.05230 0.02267 0.02649 0.00606 -0.02843 0.02124
15 0.00273 -0.02106 -0.02504 -0.01475 0.04374 0.04959
16 -0.02336 -0.01860 -0.02205 0.04403 -0.07320 0.05797
17 0.05203 0.01105 0.02729 0.02705 -0.02913 0.03175
18 0.01565 0.01657 -0.04248 -0.05139 0.04431 0.04322
19 -0.01914 -0.00987 -0.03327 0.08099 -0.05851 0.06766
20 0.03779 -0.01323 0.04276 0.03799 -0.02040 0.02687
21 0.02026 0.02383 -0.04510 -0.07747 0.03209 0.04116
22 -0.02554 0.00143 -0.03634 0.06745 -0.03676 0.04495
23 0.02445 -0.03122 0.05840 0.02858 -0.00931 0.00809
24 0.01568 -0.00515 -0.02744 -0.06993 0.01761 0.04770
25 -0.04228 0.00763 -0.02372 0.01249 -0.03456 0.01704
26 0.02389 -0.01938 0.05504 0.00668 -0.00952 0.00232
27 0.00701 -0.04116 -0.00927 -0.03349 0.01941 0.05100
28 -0.04568 0.00447 -0.00542 -0.02845 -0.04756 0.00785
29 0.03654 0.00747 0.04303 -0.00472 -0.01814 0.00503
30 0.00210 -0.05469 -0.01173 -0.00534 0.03103 0.05357
31 -0.04975 0.01167 -0.03484 -0.00054 -0.01393 0.00811
32 0.01142 -0.03438 0.06425 -0.00421 0.00200 0.00570
33 0.00300 -0.05671 0.01412 -0.02753 0.00678 0.06019
34 -0.04346 0.00460 -0.03665 0.00278 -0.02154 0.00670
35 0.07929 -0.11612 -0.01166 -0.00513 -0.00457 -0.03714
36 0.05788 -0.11678 -0.02316 -0.01265 -0.02572 0.03326
37 -0.05891 0.01678 -0.04360 -0.01211 0.00807 0.00612
38 -0.06118 0.03712 0.14831 -0.01217 0.01777 0.06103
39 -0.05458 -0.00207 0.06961 -0.03932 0.03052 0.09936
40 -0.02244 0.01255 -0.04539 0.09465 -0.02030 0.05434
41 0.01216 -0.05118 0.07438 0.03690 -0.00002 -0.00264
42 0.01928 -0.00114 -0.03153 -0.08888 0.00386 0.04954
43 -0.01771 -0.02896 -0.02173 0.05557 -0.08907 0.07378
44 0.06398 0.02172 0.01555 0.03382 -0.03731 0.04628
45 0.01958 0.03830 -0.05377 -0.05778 0.05436 0.03868
46 -0.01175 -0.01021 -0.04050 0.12319 -0.06209 0.09132
47 0.03748 -0.02179 0.04536 0.05390 -0.02098 0.03482
48 0.02614 0.05307 -0.06091 -0.10427 0.03189 0.03135
49 -0.05796 0.01159 0.00831 -0.07387 -0.04382 -0.00886
50 0.03537 0.01800 0.04375 -0.02201 -0.01706 0.00048
51 -0.00296 -0.08795 -0.00453 0.02361 0.03035 0.05780
7 8 9 10 11 12
Frequency 60.02 82.57 92.06 133.69 144.36 219.94
1 0.07533 -0.03664 -0.07175 0.07352 -0.06232 0.02330
2 0.04071 -0.01461 -0.00729 0.03133 0.00238 0.01660
3 -0.03925 0.02663 0.04858 -0.06528 -0.07120 -0.03800
4 0.01113 -0.01126 -0.01247 0.00504 -0.02329 -0.02888
5 0.01257 -0.00297 0.01282 0.00202 -0.00440 -0.01403
6 0.01237 0.00968 0.00985 -0.00929 -0.03806 0.01987
7 -0.08251 -0.07612 0.06908 -0.05644 -0.01354 0.02502
8 -0.02536 -0.02920 0.05285 -0.02301 0.03785 0.02118
9 0.08562 0.05876 -0.04802 0.03842 -0.01102 -0.00827
10 -0.04506 -0.10473 0.01635 0.05694 -0.05637 0.09230
11 -0.00722 -0.04120 0.03529 0.02522 0.04924 0.06139
12 0.05582 0.08010 -0.01181 -0.04779 -0.00523 -0.06915
13 0.01182 0.05351 -0.00843 -0.02466 0.00341 -0.09069
14 0.01369 0.02364 0.01314 -0.01494 -0.04295 -0.04946
15 0.01141 -0.03912 0.00834 0.01485 -0.03117 0.07132
16 -0.03625 0.07117 -0.00849 0.04852 0.00080 -0.04799
17 -0.00483 0.03056 0.01409 0.01547 -0.04785 -0.02909
18 0.04243 -0.05317 0.00478 -0.04200 -0.01636 0.02869
19 -0.02068 0.05032 -0.01888 0.06674 -0.00369 0.05460
20 0.00629 0.02301 0.01207 0.02491 -0.05083 0.02206
21 0.02858 -0.03853 0.01129 -0.05752 -0.01519 -0.05420
22 0.03707 -0.01440 -0.01643 -0.00801 0.00019 0.03424
23 0.03479 -0.00313 0.01538 -0.00680 -0.05663 0.02028
24 -0.01135 0.01060 0.01118 -0.00257 -0.03360 -0.03376
25 0.05546 0.03953 0.00881 -0.05927 0.00344 0.06519
26 0.03993 0.01893 0.02337 -0.02907 -0.05447 0.02630
27 -0.01796 -0.02785 -0.00102 0.03855 -0.03736 -0.04239
28 0.05592 0.06696 -0.00266 -0.07357 0.00799 -0.05954
29 0.03547 0.02991 0.01699 -0.03666 -0.05778 -0.03232
30 -0.01678 -0.04850 0.00742 0.05059 -0.04098 0.05348
31 0.05476 0.01709 0.06140 -0.01114 0.01012 0.04351
32 0.04366 0.01014 0.04697 -0.00094 0.02243 0.01405
33 -0.01151 -0.00982 -0.03465 0.00951 0.02884 -0.02193
34 0.05986 0.02693 0.04894 -0.03188 0.01656 0.06383
35 0.05934 0.00227 0.09457 0.05720 0.08757 -0.04299
36 0.01851 0.02012 -0.07907 -0.07186 0.08562 0.04285
37 0.04166 -0.00954 0.12510 0.08456 0.01027 -0.03301
38 0.02787 0.01131 0.02139 -0.01764 0.07116 0.03656
39 -0.02842 -0.02604 -0.02201 0.04330 0.06457 -0.04559
40 0.06653 -0.11504 -0.03477 -0.02099 0.01283 -0.07146
41 0.05289 -0.04424 0.01319 -0.01204 -0.07352 -0.00723
42 -0.03607 0.08529 0.02211 0.00716 -0.03244 0.03654
43 -0.07735 0.09478 -0.01201 0.10953 -0.00434 -0.07452
44 -0.02394 0.03986 0.01152 0.03927 -0.04849 -0.04514
45 0.07141 -0.07093 0.00644 -0.08880 -0.00992 0.04490
46 -0.04862 0.05702 -0.03205 0.14093 -0.01033 0.09482
47 -0.00382 0.02594 0.00712 0.05575 -0.05561 0.04036
48 0.04442 -0.04484 0.01933 -0.11346 -0.00375 -0.09004
49 0.07472 0.07752 0.00966 -0.10392 0.00428 -0.11453
50 0.04171 0.03404 0.02125 -0.04871 -0.05692 -0.05732
51 -0.02606 -0.05620 0.00074 0.07241 -0.04786 0.10295
13 14 15 16 17 18
Frequency 227.65 303.57 332.64 361.88 369.80 434.38
1 -0.05801 0.00579 0.01249 -0.05078 -0.04181 -0.02234
2 0.00276 0.02698 0.00466 -0.01368 -0.01013 -0.00993
3 -0.06607 0.02513 -0.01165 -0.08978 -0.02441 0.01868
4 0.01064 -0.03029 -0.00648 -0.02117 -0.04042 0.04639
5 -0.01270 0.03753 -0.00292 -0.01984 -0.01830 0.01746
6 -0.00660 -0.01898 0.00057 -0.06450 0.00080 -0.03665
7 0.01302 -0.05183 0.03065 -0.03931 -0.02695 -0.02041
8 0.06815 -0.03540 0.01214 -0.04918 -0.02782 -0.00806
9 0.06296 -0.08448 -0.03013 -0.08707 -0.02156 0.01543
10 -0.05044 0.01377 -0.42772 -0.19947 0.54423 0.09856
11 0.11164 -0.09048 -0.18429 -0.16708 0.19068 0.04621
12 0.04977 -0.06241 0.31868 0.07653 -0.43378 -0.07741
13 0.04415 -0.03822 -0.02422 -0.00295 -0.01612 0.08565
14 -0.04984 0.06042 -0.00890 -0.02893 -0.01988 0.03702
15 -0.00585 -0.01934 0.01511 -0.03382 -0.00045 -0.06623
16 0.01060 -0.03229 -0.07734 0.05302 -0.02725 -0.04152
17 -0.05338 0.05885 -0.03216 -0.02145 -0.03213 -0.01334
18 -0.03749 -0.02066 0.06172 0.01283 0.04150 0.03001
19 -0.03660 -0.00973 0.08711 0.01480 0.05768 0.00065
20 -0.02568 0.00228 0.03450 -0.02092 0.01010 0.00102
21 -0.03569 -0.00611 -0.06036 0.05140 -0.02040 0.00175
22 -0.02924 -0.00632 0.03595 0.04027 0.01911 0.10167
23 0.02654 -0.01897 0.01570 0.03934 0.01526 0.04187
24 -0.00498 -0.01069 -0.02057 0.07990 0.02562 -0.07416
25 0.00687 0.01523 -0.01691 0.01297 -0.01214 0.06160
26 0.00327 -0.02990 -0.00687 0.04384 0.00661 0.02351
27 0.04382 0.01269 0.01709 0.02415 0.02198 -0.04676
28 0.04147 -0.02901 0.06526 -0.02591 0.08080 -0.04603
29 -0.02048 0.03898 0.03049 0.00708 0.03714 -0.01923
30 0.02879 -0.01123 -0.04777 0.04573 -0.05092 0.03338
31 0.01640 0.05348 -0.02887 0.00781 -0.01854 -0.02890
32 -0.02375 -0.05311 -0.01631 0.01594 -0.00522 -0.01598
33 0.03389 0.04636 0.02460 -0.00217 0.01384 0.02097
34 0.01361 0.06210 -0.03901 0.00956 -0.02416 -0.04193
35 -0.05219 -0.05278 0.01561 -0.00596 0.01093 0.01389
36 0.00819 0.08142 -0.01657 -0.00634 -0.01165 -0.02107
37 0.02866 0.07639 0.02103 -0.00729 0.00610 0.01922
38 -0.05973 -0.04381 -0.03247 0.01025 -0.01768 -0.02659
39 0.01522 0.06651 0.03656 -0.01366 0.01625 0.03988
40 -0.06099 -0.02830 -0.01575 0.04505 0.01335 -0.03848
41 0.12085 0.02938 -0.00126 0.04472 0.02009 -0.01242
42 -0.03612 -0.02575 0.01600 0.08305 0.02944 0.02748
43 0.01563 -0.02372 -0.19236 0.07812 -0.07503 -0.21864
44 -0.07815 0.08180 -0.07724 0.01834 -0.04203 -0.08443
45 -0.06190 -0.01229 0.15129 0.01649 0.08603 0.16376
46 -0.06485 0.02593 0.11490 -0.03736 0.07765 -0.17483
47 -0.02615 -0.00242 0.04595 -0.02133 0.02610 -0.07244
48 -0.05442 0.03560 -0.08189 0.02014 -0.06246 0.13666
49 0.07181 -0.06096 0.13703 -0.02784 0.18838 -0.24039
50 -0.02262 0.04478 0.05937 -0.01618 0.07307 -0.09942
51 0.05449 -0.05731 -0.10000 0.12321 -0.10391 0.17963
19 20 21 22 23 24
Frequency 471.08 523.49 552.82 569.02 622.90 624.74
1 -0.02860 -0.01813 0.04471 0.07803 0.03536 -0.03595
2 -0.02830 -0.07388 0.01454 -0.05629 -0.03715 -0.02418
3 -0.05118 -0.06909 -0.02187 0.07840 0.00394 0.03355
4 0.01224 0.01268 -0.10615 -0.00794 -0.03705 0.12685
5 -0.03456 -0.06949 -0.04655 -0.03337 -0.03976 0.05085
6 -0.00863 -0.01565 0.07747 -0.04763 -0.00311 -0.10072
7 0.02090 0.07627 0.02092 -0.06169 -0.00161 -0.02460
8 -0.00700 -0.01585 0.02141 0.11759 0.02790 -0.00532
9 0.02601 0.08951 -0.02416 -0.00925 0.00109 0.01914
10 0.00775 -0.01341 -0.03075 -0.13042 -0.05069 -0.00795
11 0.02613 0.09551 0.00667 0.23925 0.08807 0.01460
12 0.00270 0.02849 0.00893 -0.08660 -0.03111 -0.00464
13 -0.00236 -0.05306 -0.04452 -0.03261 0.02217 -0.10875
14 0.00448 0.04824 -0.02104 -0.01770 -0.01810 -0.05239
15 -0.00888 -0.03428 0.03003 -0.05762 -0.03585 0.07936
16 -0.04523 -0.03369 0.05265 -0.02679 0.05021 0.00982
17 0.02339 0.07787 0.01805 -0.04520 0.00026 -0.00323
18 -0.04074 -0.00965 -0.04958 -0.04959 0.06394 0.01158
19 -0.06200 0.02467 -0.05737 0.00550 -0.01172 -0.02690
20 0.08269 -0.02556 -0.02284 -0.06652 0.12894 0.02184
21 -0.04442 0.02140 0.03242 -0.04511 0.04388 0.02100
22 -0.03757 0.02961 0.03446 0.02143 -0.02814 -0.01402
23 0.05344 -0.03002 0.01967 0.00682 0.07920 0.01873
24 -0.02150 0.02488 -0.02247 0.03890 0.00902 0.00935
25 -0.02309 0.00145 0.10178 -0.01292 -0.07322 0.05815
26 0.07481 -0.01696 0.04729 0.02204 -0.01680 0.02814
27 0.02548 -0.01609 -0.07393 0.01809 -0.06779 -0.07115
28 0.00397 -0.05984 0.04473 -0.02248 -0.02231 0.01971
29 0.04858 0.08248 0.02208 0.04828 -0.08777 -0.00869
30 0.03210 -0.03589 -0.02938 0.00152 -0.07062 -0.03303
31 0.01755 -0.00622 -0.03796 0.00239 -0.01011 -0.02437
32 0.04822 -0.05026 -0.01816 -0.00323 -0.03151 -0.02130
33 0.05521 -0.03797 0.02988 -0.00594 -0.04570 0.00292
34 0.01405 0.00238 -0.05456 0.00598 0.00804 -0.02712
35 -0.04822 0.01630 0.01725 -0.00301 -0.02372 0.00503
36 0.01771 0.01780 -0.01866 0.00982 0.05199 0.00354
37 0.03592 0.00721 0.01865 0.00573 0.05005 0.02065
38 -0.03671 0.01602 -0.03902 0.00451 0.00546 -0.01867
39 -0.00008 0.01855 0.04727 0.00016 0.00912 0.02758
40 0.06151 -0.00464 0.00009 0.03518 0.00304 0.00641
41 -0.12252 0.03454 -0.00680 -0.00087 0.02410 0.00535
42 0.01377 0.01241 0.00958 0.04502 0.01708 0.00462
43 -0.05975 -0.01497 0.13425 -0.02568 0.00592 0.16912
44 -0.01725 0.16185 0.05007 -0.00965 -0.04477 0.05291
45 -0.06174 0.04624 -0.11298 -0.01557 0.07162 -0.11686
46 -0.09906 0.07381 -0.08072 -0.03324 -0.08707 0.08456
47 0.08741 -0.03121 -0.02846 -0.06332 0.12464 0.07693
48 -0.08339 0.08006 0.03649 -0.08254 0.00847 -0.09306
49 0.03047 -0.09395 -0.06018 0.01593 -0.01893 0.02228
50 0.04486 0.08755 -0.02406 0.04878 -0.09226 -0.00924
51 0.06168 -0.08250 0.05943 0.03000 -0.05681 -0.03024
25 26 27 28 29 30
Frequency 678.38 717.28 737.27 807.15 811.92 861.06
1 0.01675 -0.00279 -0.00033 0.00544 -0.00050 -0.01156
2 -0.06672 0.00292 -0.04697 0.00253 -0.00336 -0.01412
3 -0.01308 0.00172 -0.02702 0.00845 0.00070 -0.02217
4 0.00286 0.01881 0.02907 -0.01348 -0.00403 0.05441
5 -0.05110 0.00871 -0.04773 0.01631 -0.00113 -0.03250
6 -0.03444 -0.01264 0.01202 -0.00991 0.00133 0.04830
7 -0.03505 -0.00365 -0.05367 0.02155 0.00183 -0.03816
8 0.04127 -0.00403 0.04465 -0.01142 0.00123 0.02794
9 -0.02156 0.00394 -0.04629 0.02212 -0.00003 -0.03504
10 -0.07653 0.00403 -0.03254 -0.00097 -0.00098 0.02681
11 0.10694 -0.00441 0.02807 0.01380 0.00431 -0.04546
12 -0.06086 0.00162 -0.03875 0.00836 -0.00173 0.00471
13 -0.02032 -0.08007 0.02632 -0.02192 0.01132 0.02002
14 0.00133 -0.03417 0.00218 0.01252 0.00735 0.01324
15 -0.00244 0.06235 0.03326 -0.01694 -0.01190 0.05660
16 0.03907 0.08323 -0.02661 -0.05096 -0.04632 -0.07277
17 0.05194 0.03536 0.05660 0.04176 -0.01485 0.08335
18 0.06822 -0.06741 0.00038 -0.05337 0.03028 -0.05096
19 0.04881 -0.01117 -0.03190 -0.01945 -0.07825 0.00118
20 0.01499 -0.00205 0.09124 0.01810 -0.02582 -0.01789
21 0.07589 0.00436 -0.00231 -0.03428 0.05421 -0.02016
22 -0.00970 0.09475 -0.01245 0.01477 0.12719 0.02749
23 -0.05257 0.04232 0.00178 0.01481 0.05434 -0.02801
24 -0.05062 -0.06868 0.00010 0.05773 -0.08945 0.03211
25 0.00777 -0.07330 0.06164 0.01278 -0.07246 -0.00493
26 0.00628 -0.03297 -0.04805 -0.06989 -0.04003 -0.03789
27 0.01001 0.05694 0.05278 -0.03519 0.05396 0.00938
28 0.01152 0.01291 0.04906 -0.00697 0.02349 0.07027
29 -0.00382 0.00303 -0.00557 -0.09992 0.00274 -0.06097
30 0.00210 -0.00836 0.06034 -0.06651 -0.02457 -0.01374
31 0.01546 0.01016 0.03073 0.05294 0.01288 -0.05034
32 0.10977 -0.00335 -0.11182 0.04660 0.00357 0.05802
33 0.09380 -0.01257 -0.03133 0.10361 0.00463 -0.04147
34 -0.00276 0.01094 0.03110 0.03739 0.01981 -0.05585
35 -0.02266 -0.00178 0.06065 0.01481 -0.00115 -0.03835
36 -0.03195 0.00475 -0.04196 -0.06325 -0.00425 0.04877
37 -0.01321 -0.00631 -0.07222 -0.06626 -0.01124 0.06898
38 -0.02814 0.00925 0.01313 -0.03334 0.00709 0.02519
39 -0.02333 -0.00675 0.03139 0.01004 -0.00923 -0.04672
40 -0.04586 -0.01942 -0.00074 0.03490 -0.02716 0.01459
41 -0.00074 -0.00909 -0.01386 0.03980 -0.00909 0.02337
42 -0.06193 0.01751 -0.01352 0.06218 0.02797 0.02934
43 0.04180 -0.18590 -0.03772 -0.08657 0.33790 -0.08380
44 0.10826 -0.07986 0.00033 0.02082 0.14380 0.05423
45 0.11404 0.13029 -0.04448 -0.03495 -0.25817 -0.07229
46 0.10913 -0.38384 -0.01171 -0.06714 0.27524 0.04377
47 -0.00258 -0.15569 0.08758 0.00778 0.12255 -0.03697
48 0.18286 0.27955 0.03698 -0.02414 -0.21536 0.09129
49 0.00792 0.18971 0.03098 -0.08628 -0.04133 -0.16089
50 -0.00610 0.07600 -0.00929 -0.09972 -0.02007 -0.14457
51 0.00524 -0.14156 0.05582 -0.14398 0.00791 0.11143
31 32 33 34 35 36
Frequency 873.59 948.08 967.54 1036.52 1106.35 1178.63
1 -0.00106 0.00184 0.01711 -0.01033 -0.00272 0.00796
2 -0.00945 -0.00151 0.01773 0.01734 0.02106 -0.02947
3 -0.00977 0.00251 0.03258 -0.00388 0.00830 -0.00599
4 0.00930 -0.00512 -0.08964 0.04830 0.00652 -0.04056
5 -0.01284 0.00500 0.03883 -0.02860 -0.01252 0.02476
6 0.02294 -0.01073 -0.09615 0.04790 0.00156 -0.03985
7 -0.01375 0.00185 0.04480 -0.01755 -0.00089 0.00793
8 0.01164 -0.00158 -0.03817 0.01400 0.00025 -0.01385
9 -0.01183 0.00281 0.03825 -0.01491 -0.00050 0.00219
10 0.00345 -0.00692 -0.09091 0.05278 -0.00368 -0.10315
11 -0.01550 0.01213 0.12491 -0.06860 0.00543 0.11912
12 0.00506 -0.00549 -0.04963 0.03239 -0.00172 -0.07061
13 0.03968 -0.00473 -0.02554 0.00629 0.01543 0.03644
14 0.01968 -0.00510 -0.03842 -0.00942 -0.03759 0.02325
15 -0.00820 -0.00306 -0.05761 0.00269 -0.00070 0.06124
16 -0.03099 0.06695 -0.05198 -0.03039 -0.01367 -0.01201
17 0.02108 0.03975 0.05965 0.04643 -0.02380 -0.01551
18 -0.00635 -0.05878 -0.01871 -0.01499 -0.03195 -0.02410
19 -0.01496 -0.07402 0.00640 0.04185 -0.01897 0.02872
20 -0.00820 -0.02936 0.01962 -0.08275 0.07544 -0.04767
21 0.00351 0.05450 0.00503 0.01168 0.01749 0.01173
22 0.03129 0.00645 0.00086 -0.02902 0.04763 -0.06255
23 0.00379 0.00007 -0.01372 0.03667 -0.09360 0.10249
24 -0.00735 -0.00369 -0.00593 -0.01982 0.01102 -0.02705
25 0.05352 0.00723 0.02250 -0.10582 -0.03438 0.01411
26 0.00713 0.00057 0.01608 0.12897 0.02864 0.03000
27 -0.03648 0.00264 0.03850 -0.06922 -0.03025 0.03514
28 -0.08864 0.00518 0.06707 0.00759 -0.04143 0.02384
29 -0.06662 -0.00985 -0.07101 -0.05474 0.04323 -0.02520
30 0.07579 0.00872 0.05250 -0.01822 -0.02972 0.01685
31 -0.02546 -0.00644 -0.01489 0.02160 0.00673 -0.00117
32 0.01444 -0.00193 -0.01513 -0.04546 0.00461 -0.01086
33 0.00036 -0.00108 -0.02873 0.00320 0.00850 -0.01404
34 -0.02784 -0.00052 -0.01505 0.05299 0.00867 0.00014
35 -0.00759 -0.00006 0.00059 0.01631 0.00118 0.00205
36 0.00982 0.00116 0.01130 -0.01608 -0.00321 0.00161
37 0.02116 0.00306 0.01139 -0.03047 -0.00583 -0.00064
38 -0.00219 0.00259 0.01245 -0.02235 -0.00658 0.00028
39 -0.00441 -0.00305 -0.00694 0.04341 0.00799 0.00418
40 -0.00034 -0.00171 -0.00125 0.00364 0.00237 0.01081
41 0.00515 -0.00069 -0.00375 -0.00543 0.02318 -0.01542
42 0.01420 0.00271 -0.00392 0.00216 0.01646 0.00604
43 0.04760 -0.47841 0.01950 -0.01142 -0.08112 -0.02969
44 0.04371 -0.18051 0.16696 0.16813 -0.46508 -0.14427
45 -0.07440 0.35777 -0.01072 0.07513 -0.36193 -0.12104
46 0.07242 0.47208 0.08068 0.14364 0.28929 0.29910
47 0.01769 0.19108 -0.01011 -0.09305 0.04279 -0.08847
48 -0.02440 -0.33018 0.18745 0.12346 0.40010 0.34800
49 0.58044 0.01846 0.28575 0.17191 0.09381 -0.32777
50 0.21773 -0.01412 -0.09706 -0.07352 0.03114 0.01985
51 -0.45837 0.03217 0.29170 0.17408 0.12731 -0.41614
37 38 39 40 41 42
Frequency 1234.28 1281.22 1310.37 1345.40 1397.85 1435.72
1 0.01271 -0.02282 -0.01271 0.00264 -0.00815 -0.00635
2 -0.06453 0.07462 0.07376 -0.00546 0.04901 -0.00364
3 -0.01938 0.01168 0.02455 0.00042 0.01668 -0.01045
4 -0.05182 0.03736 0.01992 -0.01134 0.03151 0.02969
5 0.05241 -0.08112 -0.04801 0.00921 -0.03745 -0.01297
6 -0.03930 0.00428 -0.00045 -0.00982 0.02079 0.03209
7 0.00701 0.00928 0.00310 -0.00087 0.00257 0.00075
8 -0.01366 -0.05298 -0.03059 0.00036 0.00112 -0.00035
9 0.00032 -0.01557 -0.01159 -0.00106 0.00481 0.00074
10 -0.11602 -0.39552 -0.21150 0.00441 0.02053 -0.01698
11 0.13110 0.44621 0.23145 -0.00817 -0.01968 0.02406
12 -0.08097 -0.27217 -0.14938 0.00094 0.01680 -0.00851
13 0.04598 -0.00444 0.05135 0.02899 -0.06721 -0.10679
14 0.06910 0.08046 -0.10393 -0.02645 -0.04316 0.15037
15 0.09945 0.03826 0.01042 0.02389 -0.11351 -0.05835
16 0.00195 0.00783 -0.00702 -0.00184 -0.01921 0.04254
17 0.03585 -0.00577 0.00346 -0.00210 0.06189 -0.10257
18 0.02295 0.00661 -0.00767 -0.00336 0.00864 -0.00063
19 0.00299 0.01947 -0.04312 -0.01881 0.05953 -0.04976
20 -0.01501 -0.02890 0.04417 0.01039 -0.01012 0.03797
21 -0.00443 0.01092 -0.03236 -0.01973 0.07423 -0.04546
22 0.05101 -0.02531 0.04076 0.01295 0.01380 0.02384
23 -0.09673 0.04500 -0.07734 -0.00678 0.00788 -0.05471
24 0.01249 -0.00783 0.01180 0.01373 0.02332 0.00165
25 -0.05353 0.00974 -0.01686 0.01391 0.01823 -0.00013
26 0.09451 -0.05828 0.06965 -0.02758 0.04815 0.05726
27 -0.01925 -0.01940 0.01586 0.00335 0.05095 0.03159
28 0.02206 -0.01055 -0.00490 -0.00784 0.03278 0.05376
29 -0.03566 0.00624 0.00436 0.01935 -0.03999 -0.07674
30 0.00870 -0.00891 -0.00288 -0.00023 0.02193 0.02874
31 0.00208 -0.00971 0.01470 -0.12072 -0.02092 -0.01426
32 -0.01368 0.01554 -0.01989 0.10192 0.01303 0.00208
33 -0.00778 -0.00279 0.00929 -0.09816 -0.03154 -0.01986
34 0.01419 0.00777 -0.01139 0.11673 0.01780 0.01015
35 0.00326 -0.00121 0.00302 -0.00455 0.00072 0.00129
36 -0.00114 -0.00211 0.00182 -0.01206 0.00000 0.00067
37 -0.00446 -0.00312 0.00144 -0.02574 -0.00598 -0.00219
38 -0.00573 -0.00611 0.00860 -0.06895 -0.01254 -0.00489
39 0.01345 0.00486 -0.00761 0.08806 0.02004 0.01011
40 -0.00900 0.00228 -0.00218 -0.00175 -0.01973 0.00286
41 0.01007 -0.00354 0.00933 -0.00189 -0.01652 0.00746
42 -0.00628 0.00088 0.00223 -0.00332 -0.03558 0.00794
43 -0.03166 -0.00804 0.04108 0.01584 -0.07344 0.06739
44 -0.18067 -0.13616 0.32327 0.10914 -0.29639 0.04209
45 -0.14027 -0.08344 0.23210 0.07936 -0.27030 0.11867
46 -0.25613 -0.04415 0.00856 0.02459 -0.16970 0.11267
47 0.01508 -0.01747 0.04190 0.00355 0.02340 0.01566
48 -0.32823 -0.08382 0.02538 0.04110 -0.22472 0.16247
49 -0.02339 0.16543 -0.24434 -0.01018 -0.17833 -0.04067
50 -0.02727 -0.01504 0.03950 0.02279 -0.01895 -0.07404
51 -0.04535 0.19944 -0.31795 -0.00170 -0.25157 -0.08625
43 44 45 46 47 48
Frequency 1536.72 1547.99 1603.83 1618.84 1646.09 3131.62
1 -0.00003 0.00034 -0.00204 0.00271 0.00348 0.00016
2 -0.00021 -0.00534 0.03629 -0.03614 -0.06082 -0.00060
3 -0.00032 -0.00253 0.01764 -0.01664 -0.02944 -0.00012
4 0.00036 -0.00366 -0.01664 0.01110 0.03098 -0.00031
5 0.00133 0.01490 -0.07364 0.05770 0.11116 0.00105
6 0.00200 0.00333 -0.06300 0.04684 0.10292 0.00018
7 0.00033 0.00096 -0.00202 -0.00059 -0.00138 -0.00013
8 -0.00044 -0.00275 0.01993 -0.01240 -0.02301 -0.00032
9 -0.00020 -0.00041 0.00946 -0.00853 -0.01620 -0.00035
10 -0.00397 -0.02223 0.14619 -0.10283 -0.19030 0.00108
11 0.00469 0.02397 -0.16088 0.11355 0.20633 0.00163
12 -0.00291 -0.01563 0.10128 -0.07123 -0.13363 0.00236
13 -0.00338 -0.00275 0.03003 0.00445 -0.01150 0.00029
14 -0.00009 0.01248 0.05222 -0.00746 -0.04479 -0.00014
15 -0.00112 0.00291 0.06871 0.00187 -0.03983 0.00031
16 -0.00391 -0.05291 -0.03638 -0.01010 -0.02241 -0.01458
17 -0.00513 -0.08441 -0.06508 -0.02364 -0.02329 0.01489
18 -0.00807 -0.11732 -0.08473 -0.02647 -0.04253 -0.01118
19 0.00639 0.06402 0.04784 -0.00200 0.03517 0.01470
20 0.00422 0.05055 0.03308 0.00705 0.02001 -0.07311
21 0.00945 0.11375 0.08268 0.00116 0.05763 -0.02105
22 -0.00002 0.01382 -0.00800 0.08769 -0.05211 -0.00101
23 -0.00005 -0.00333 -0.01212 0.07362 -0.03513 0.00042
24 0.00251 0.01659 -0.01663 0.15831 -0.09006 -0.00114
25 -0.00142 -0.06058 0.05051 0.01379 0.03813 -0.00045
26 0.00057 -0.04688 0.04940 0.02118 0.02041 -0.00024
27 -0.00455 -0.10611 0.09421 0.03032 0.06183 -0.00076
28 0.00468 0.06442 -0.06035 -0.03435 -0.03798 -0.00271
29 0.00056 0.03504 -0.03696 -0.01411 -0.00807 0.01539
30 0.00506 0.10566 -0.09999 -0.05414 -0.05598 0.00489
31 -0.16242 0.01355 -0.00373 0.01012 -0.00593 -0.00030
32 -0.07691 0.00915 -0.00507 -0.00170 0.00057 -0.00011
33 0.11703 0.00108 -0.00870 0.00863 -0.01153 0.00013
34 0.10128 -0.00264 -0.00152 -0.00843 0.00189 0.00018
35 0.00822 -0.00235 0.00248 -0.00078 0.00036 0.00001
36 -0.02228 -0.00003 0.00132 -0.00019 0.00138 -0.00003
37 0.03978 -0.00308 -0.00080 0.00139 0.00043 0.00007
38 0.05701 -0.00689 0.00207 0.00334 -0.00118 0.00009
39 -0.07875 0.00582 0.00108 -0.00589 0.00374 -0.00010
40 0.00038 -0.01183 -0.00398 -0.05697 0.02575 0.00007
41 -0.00051 0.00261 -0.00310 -0.05500 0.02295 -0.00003
42 -0.00390 -0.01413 -0.00727 -0.10711 0.04760 0.00008
43 -0.00480 -0.02680 -0.01101 -0.00443 -0.01526 0.18788
44 -0.00921 0.14924 0.10811 0.05582 0.05858 -0.15485
45 -0.01316 0.04737 0.04397 0.02696 0.01543 0.16459
46 -0.02821 -0.06374 -0.07710 0.06421 -0.05505 -0.17789
47 -0.00546 0.08341 0.06389 0.00615 0.03297 0.84034
48 0.01597 -0.04666 -0.08171 0.08797 -0.04398 0.22924
49 -0.01900 -0.06931 0.06700 0.06934 0.04620 0.03347
50 0.00075 0.06673 -0.06393 -0.03132 -0.02427 -0.17404
51 -0.01133 -0.06561 0.04730 0.08162 0.06269 -0.05158
49 50 51
Frequency 3139.93 3153.03 3604.43
1 0.00028 -0.00020 -0.00020
2 -0.00078 0.00093 0.00063
3 -0.00006 0.00026 0.00010
4 -0.00006 0.00039 0.00140
5 0.00129 -0.00139 -0.00051
6 0.00063 -0.00026 0.00158
7 -0.00021 0.00050 0.01721
8 -0.00008 0.00064 0.03747
9 -0.00033 0.00102 0.04370
10 -0.00007 -0.00350 -0.28080
11 0.00242 -0.00524 -0.59785
12 0.00126 -0.00759 -0.70599
13 0.00142 -0.00048 -0.00062
14 -0.00080 0.00206 0.00037
15 0.00145 0.00049 -0.00059
16 0.00674 0.05088 -0.00049
17 -0.00632 -0.03986 0.00047
18 0.00548 0.04572 -0.00037
19 -0.00255 0.00343 -0.00007
20 0.01223 -0.02664 0.00006
21 0.00339 -0.01020 -0.00004
22 0.00013 -0.00130 0.00006
23 -0.00038 0.00003 0.00045
24 -0.00003 -0.00176 0.00017
25 -0.00180 0.00018 0.00003
26 -0.00173 0.00028 -0.00011
27 -0.00335 0.00037 -0.00008
28 -0.01535 0.00054 -0.00009
29 0.07720 -0.00533 0.00018
30 0.02222 -0.00220 -0.00007
31 -0.00007 -0.00007 0.00022
32 0.00023 0.00002 -0.00014
33 0.00001 -0.00002 0.00013
34 0.00013 0.00017 -0.00011
35 -0.00003 -0.00002 -0.00004
36 -0.00000 -0.00004 -0.00003
37 -0.00000 -0.00003 0.00010
38 -0.00009 -0.00009 0.00008
39 0.00010 0.00009 -0.00012
40 -0.00003 0.00046 -0.00006
41 -0.00000 0.00032 -0.00011
42 -0.00004 0.00080 -0.00015
43 -0.07848 -0.57612 0.00645
44 0.06410 0.46562 -0.00583
45 -0.06888 -0.50921 0.00603
46 0.03128 -0.05873 0.00151
47 -0.14589 0.29112 -0.00091
48 -0.03930 0.07963 0.00186
49 0.18331 -0.01293 0.00274
50 -0.88239 0.06411 -0.00418
51 -0.24057 0.01553 0.00167
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -52.090 || 0.030 0.108 -0.025
2 -48.978 || 0.124 0.039 0.182
3 -33.323 || 0.081 -0.054 0.043
4 -15.083 || -0.131 0.014 -0.063
5 -11.393 || -0.111 0.030 0.181
6 58.156 || 0.014 0.032 -0.094
7 60.017 || -0.079 -0.042 0.187
8 82.574 || 0.190 0.135 -0.038
9 92.057 || -0.266 -0.191 -0.129
10 133.687 || 0.123 0.018 0.056
11 144.363 || -0.063 -0.225 -0.201
12 219.935 || 0.094 -0.047 -0.171
13 227.649 || 0.052 -0.250 -0.087
14 303.573 || 0.010 -0.028 -0.095
15 332.636 || -0.744 -0.299 0.583
16 361.883 || -0.504 -0.627 -0.284
17 369.795 || 0.805 0.277 -0.945
18 434.384 || 0.030 -0.075 -0.157
19 471.082 || -0.186 0.336 -0.181
20 523.486 || -0.385 0.264 -0.413
21 552.824 || -0.146 -0.153 0.106
22 569.021 || -0.130 -0.008 -0.191
23 622.903 || -0.487 0.363 -0.362
24 624.742 || 0.113 0.250 -0.241
25 678.377 || 0.180 -0.275 0.112
26 717.278 || -0.035 -0.075 -0.032
27 737.274 || 1.020 -0.148 1.296
28 807.152 || -0.201 -0.187 -0.547
29 811.916 || 0.542 0.252 -0.357
30 861.058 || 0.455 -0.171 0.727
31 873.589 || 0.564 0.357 0.114
32 948.082 || -0.281 0.074 -0.000
33 967.544 || -1.293 -0.025 -1.702
34 1036.518 || 0.094 -0.712 -0.207
35 1106.348 || 0.004 -1.249 -0.869
36 1178.628 || 0.972 -0.537 1.185
37 1234.283 || 0.554 -0.519 0.537
38 1281.218 || -1.297 -0.907 -2.181
39 1310.368 || -0.151 -0.580 -0.482
40 1345.398 || -1.087 1.024 -0.795
41 1397.850 || -0.564 -0.524 -0.836
42 1435.720 || 0.220 -0.038 0.259
43 1536.722 || -1.846 -0.816 1.463
44 1547.987 || 0.084 0.458 0.179
45 1603.833 || -0.614 -1.671 -1.801
46 1618.841 || 0.914 1.484 1.962
47 1646.089 || -0.067 0.910 0.401
48 3131.617 || -0.087 -0.320 -0.364
49 3139.929 || 0.135 0.423 0.436
50 3153.029 || 0.260 0.387 0.537
51 3604.426 || -1.116 -0.682 -1.775
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -52.090 || 0.000569 0.013 0.555 0.111
2 -48.978 || 0.002170 0.050 2.115 0.424
3 -33.323 || 0.000493 0.011 0.480 0.096
4 -15.083 || 0.000928 0.021 0.904 0.181
5 -11.393 || 0.001992 0.046 1.942 0.390
6 58.156 || 0.000436 0.010 0.425 0.085
7 60.017 || 0.001856 0.043 1.809 0.363
8 82.574 || 0.002426 0.056 2.365 0.475
9 92.057 || 0.005361 0.124 5.226 1.049
10 133.687 || 0.000806 0.019 0.786 0.158
11 144.363 || 0.004099 0.095 3.996 0.802
12 219.935 || 0.001751 0.040 1.707 0.342
13 227.649 || 0.003162 0.073 3.082 0.619
14 303.573 || 0.000430 0.010 0.419 0.084
15 332.636 || 0.042575 0.982 41.504 8.329
16 361.883 || 0.031521 0.727 30.728 6.166
17 369.795 || 0.070154 1.619 68.390 13.724
18 434.384 || 0.001353 0.031 1.319 0.265
19 471.082 || 0.007825 0.181 7.628 1.531
20 523.486 || 0.016853 0.389 16.429 3.297
21 552.824 || 0.002427 0.056 2.366 0.475
22 569.021 || 0.002313 0.053 2.255 0.452
23 622.903 || 0.021662 0.500 21.118 4.238
24 624.742 || 0.005778 0.133 5.632 1.130
25 678.377 || 0.005229 0.121 5.097 1.023
26 717.278 || 0.000341 0.008 0.332 0.067
27 737.274 || 0.118944 2.744 115.952 23.269
28 807.152 || 0.016228 0.374 15.820 3.175
29 811.916 || 0.020997 0.484 20.469 4.108
30 861.058 || 0.033161 0.765 32.327 6.487
31 873.589 || 0.019881 0.459 19.381 3.889
32 948.082 || 0.003661 0.084 3.569 0.716
33 967.544 || 0.198077 4.570 193.096 38.750
34 1036.518 || 0.024211 0.559 23.602 4.736
35 1106.348 || 0.100344 2.315 97.820 19.630
36 1178.628 || 0.114244 2.636 111.370 22.349
37 1234.283 || 0.037531 0.866 36.587 7.342
38 1281.218 || 0.314851 7.264 306.933 61.594
39 1310.368 || 0.025666 0.592 25.021 5.021
40 1345.398 || 0.124029 2.861 120.910 24.264
41 1397.850 || 0.055981 1.292 54.574 10.952
42 1435.720 || 0.005073 0.117 4.946 0.992
43 1536.722 || 0.269335 6.214 262.561 52.690
44 1547.987 || 0.010805 0.249 10.533 2.114
45 1603.833 || 0.277911 6.412 270.921 54.367
46 1618.841 || 0.298507 6.887 290.999 58.396
47 1646.089 || 0.043063 0.993 41.979 8.424
48 3131.617 || 0.010483 0.242 10.220 2.051
49 3139.929 || 0.016804 0.388 16.381 3.287
50 3153.029 || 0.021917 0.506 21.366 4.288
51 3604.426 || 0.210771 4.863 205.470 41.233
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.5490D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.47658D+00
2 -5.24904D+00 3.39880D+01
3 8.43908D-01 1.10978D+01 8.92460D+00
4 -5.80454D+00 3.35709D+00 -1.10978D+00 2.19357D+01
5 3.86572D+00 -2.91079D+01 -9.01887D+00 -2.18048D+00 4.78555D+01
6 -7.90871D-01 -9.89798D+00 -1.01006D+01 1.42940D+01 1.81462D+01 3.92236D+01
7 -1.76427D-01 2.54899D+00 5.59102D-02 -4.81384D+00 1.51705D+00 -2.41267D+00 8.66322D+00
8 3.01366D+00 -3.81625D+00 1.37442D+00 -1.67217D-01 -6.64244D+00 -2.59799D+00 2.47720D-01 2.29664D+01
9 2.51259D-01 1.33059D+00 1.93641D+00 -3.30773D+00 -1.08628D+00 -7.32643D+00 1.03392D+01 1.26359D+01 2.16984D+01
10 5.88619D-01 9.95253D-02 1.72390D+00 -4.99524D+00 -6.40922D+00 -9.97852D+00 -1.15689D+01 -1.04454D+01 -2.00531D+01 6.35807D+01
11 -6.14404D-01 -1.55819D+00 -1.39344D+00 2.69912D+00 7.06215D+00 7.61742D+00 -1.82904D+01 -5.56276D+01 -5.47456D+01 5.97406D+01
12 1.30375D+00 -4.95385D-01 7.84735D-01 -4.89311D+00 -3.89172D+00 -8.78583D+00 -2.42878D+01 -4.47471D+01 -5.78671D+01 1.11480D+02
13 9.98508D-01 -1.78429D-01 2.35584D-01 -8.51552D+00 -1.21122D+00 -6.95917D+00 -1.29627D+00 -2.84042D-01 -2.35542D+00 -4.46507D-01
14 -1.04328D+00 -2.79924D+00 -3.39515D+00 -1.42016D+00 -1.13467D+01 -6.11116D+00 7.26351D-01 1.31438D+00 1.48692D+00 1.37425D+00
15 -2.46625D-01 -2.35923D+00 -8.72753D-01 -7.10939D+00 -5.71628D+00 -1.63360D+01 -1.80357D+00 1.81922D-01 -1.93656D+00 -1.81340D-01
16 2.27431D-01 1.24990D-01 -5.17069D-01 1.29879D-01 -1.81685D+00 -1.68190D-03 -9.76151D-03 -1.17086D-01 -1.02577D-01 -1.00517D-01
17 2.29326D-01 4.80635D-01 1.94125D-01 -1.32905D+00 -1.87065D+00 -2.42901D+00 9.81907D-02 -1.97311D-01 3.48772D-02 2.25146D-03
18 -4.36275D-01 -1.00187D-01 2.94103D-02 2.36183D-01 -2.95509D+00 -1.95398D+00 7.47396D-03 -2.43715D-01 -1.23789D-01 1.58379D-01
19 1.59603D-02 -1.00676D-01 -3.18815D-02 4.21813D-01 5.03638D-01 4.78261D-01 -1.24798D-01 3.67153D-02 -5.32184D-02 2.28069D-01
20 -1.51160D-01 2.28165D-02 -1.79917D-01 4.11786D-01 -4.67420D-01 1.43364D-01 -1.16379D-02 -7.95329D-04 3.90612D-02 -7.53760D-02
21 -5.26272D-02 -1.49953D-01 -1.67895D-01 4.40189D-01 1.76557D-01 9.61858D-01 -1.36406D-01 1.40120D-01 -1.40697D-01 1.11369D-01
22 3.16484D-02 2.43744D-01 1.45298D-01 -3.67587D-01 -2.27342D-01 -4.13923D-01 -2.76525D-02 1.20202D-02 -4.08265D-02 2.78034D-02
23 5.19315D-02 -7.94303D-01 -4.09044D-01 -1.64080D-01 2.52639D-01 6.99523D-03 1.14124D-01 1.34008D-02 1.57246D-01 -1.76112D-01
24 8.28280D-03 1.53489D-01 1.17115D-01 -4.01259D-01 -3.38651D-01 -8.60813D-01 7.87295D-02 -2.95400D-02 8.43047D-02 -1.65123D-01
25 -1.26177D-02 5.40362D-02 3.58409D-02 8.34585D-02 2.29703D-01 1.25817D-01 4.15672D-02 -5.08963D-02 -1.12366D-01 -7.49777D-02
26 -4.62440D-02 -2.12734D-01 -1.84717D-01 6.75132D-01 7.44903D-02 8.84877D-01 -1.68456D-01 2.66984D-01 -1.29430D-01 2.01520D-01
27 -1.01858D-02 -4.97480D-02 -9.92033D-02 3.66059D-01 3.35350D-01 7.59823D-01 -1.63583D-01 4.19728D-03 -1.08751D-01 3.71350D-02
28 -1.70964D-01 7.22979D-01 3.42345D-01 -1.96011D+00 -6.54359D-01 -2.74415D+00 4.60232D-01 -1.59796D-01 9.32160D-02 2.44028D-01
29 -8.31420D-02 -4.30004D-01 -3.05909D-01 -6.80677D-01 1.64764D+00 8.64846D-02 -2.32446D-01 -9.42122D-02 -5.43296D-01 -1.13596D-01
30 -1.30851D-01 8.18043D-01 1.82711D-01 -2.70654D+00 -2.70060D-02 -3.77630D+00 1.26933D-02 -3.73959D-01 1.25764D-01 -4.12399D-01
31 -3.49892D-02 -1.33330D-01 -2.77777D-02 -3.83649D-02 6.16348D-02 -2.36917D-01 -1.55464D-02 -2.02461D-02 1.03489D-01 -2.45277D-01
32 -2.56549D-02 -4.59456D-02 -1.77939D-02 5.56401D-02 2.46675D-01 1.34098D-01 -7.71059D-02 -7.22240D-02 -7.28633D-02 6.26194D-02
33 3.62349D-02 8.68178D-03 -4.33107D-03 -2.17670D-01 -5.05039D-02 -1.53527D-01 9.45911D-02 6.16473D-04 1.24904D-02 -7.29012D-02
34 5.09204D-02 3.17922D-02 1.16065D-02 6.17591D-02 2.39907D-02 1.02123D-02 -5.97474D-02 -1.02532D-02 -3.37665D-02 1.05025D-01
35 -3.07604D-02 2.41512D-01 1.08969D-01 -2.15446D-02 -3.64295D-01 -1.62819D-01 6.77744D-02 1.63559D-02 4.92814D-02 1.20336D-01
36 -7.99036D-03 -8.11848D-02 -4.54148D-02 3.28810D-02 2.49741D-02 2.62921D-02 -7.28007D-02 2.75747D-02 -3.91133D-02 -4.05980D-02
37 3.80672D-02 -3.01904D-01 -1.44915D-01 -2.34368D-02 3.29061D-01 1.86700D-01 -3.70363D-02 2.10920D-02 -6.77094D-02 -3.98254D-02
38 3.28728D-03 4.77566D-03 -2.47271D-02 2.60108D-02 -1.03283D-01 -1.10473D-01 3.16176D-02 1.66507D-02 5.80795D-02 -4.24027D-02
39 -1.06937D-02 -6.55811D-02 -5.29011D-03 -2.56191D-02 -1.52209D-02 1.81532D-02 -5.15802D-02 9.79944D-03 -4.66906D-02 4.71425D-02
40 -1.19335D-02 -7.81607D-02 -6.72868D-02 1.90865D-01 6.28322D-02 2.85567D-01 -1.85241D-02 1.65739D-03 -2.53033D-02 1.18937D-01
41 -2.28878D-02 3.58292D-02 -1.34953D-02 1.60227D-01 2.70401D-02 2.27032D-01 -1.01018D-01 5.82295D-02 -9.70730D-02 7.43870D-02
42 -2.87124D-02 -1.81926D-01 -1.28935D-01 3.25742D-01 2.60526D-01 5.80024D-01 -6.76378D-02 4.14915D-03 -8.74772D-02 2.69939D-01
43 4.42824D-02 -6.30139D-01 -2.33952D-01 -3.77971D-01 4.27807D-01 1.98330D-01 -1.25872D-01 -2.72672D-01 -5.74955D-01 -1.17394D-01
44 -2.95283D-01 5.10316D-01 -1.33646D-01 6.49624D-01 -7.59408D-02 1.04117D+00 -1.88283D-01 -2.16502D-01 -4.10057D-01 -9.02807D-02
45 -2.02635D-02 -9.26182D-01 -5.98199D-01 4.53030D-01 9.43377D-01 7.84807D-01 -6.70110D-01 -3.77438D-01 -8.89388D-01 1.59180D-02
46 -2.64318D-01 -7.66138D-01 -2.16877D-01 4.87019D-01 1.98550D-01 -3.63639D-02 -1.41420D-01 2.16827D-01 -1.45370D-01 -1.40514D-01
47 -1.35198D-01 -6.25107D-02 -7.91608D-03 1.08422D-01 1.22415D-01 -9.67827D-02 6.97824D-02 -1.47303D-01 2.85260D-02 1.41406D-01
48 1.93886D-01 -1.42742D+00 -9.82337D-01 -1.58412D-01 1.10980D+00 1.02855D+00 -1.10208D-01 -3.08642D-02 -6.49482D-02 -1.23758D-01
49 1.99292D-01 -1.56637D+00 -5.43426D-01 -1.23736D-01 1.54087D+00 1.09079D+00 -2.11478D-01 1.00476D-01 -9.56318D-02 -3.57717D-01
50 -5.65530D-01 1.33987D+00 2.14932D-02 -2.49829D-01 -1.82560D+00 -1.13765D+00 9.09394D-02 -1.27805D-01 1.59963D-01 2.88894D-01
51 1.57536D-01 -2.66799D+00 -1.29343D+00 5.91554D-02 2.98393D+00 1.44851D+00 -2.08911D-02 -3.50529D-02 -1.36485D-01 -4.26822D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 2.05893D+02
12 1.91796D+02 2.59459D+02
13 1.17347D+00 -3.15049D-01 2.79982D+01
14 -1.59869D+00 7.03102D-01 -1.02830D+01 4.96255D+01
15 4.90518D-01 1.90770D-01 1.90684D+01 8.65307D+00 3.94980D+01
16 9.11589D-02 1.52957D-01 -7.00246D+00 5.44528D+00 -7.43155D-01 3.16639D+01
17 -3.51490D-01 -4.58538D-02 4.45833D+00 -1.93700D+01 -2.48241D+00 -9.48699D+00 4.65425D+01
18 3.81929D-02 -1.05675D-01 -1.23582D+00 -1.19030D+00 -6.46280D+00 2.38343D+01 7.72952D+00 4.58774D+01
19 2.17572D-02 1.85899D-01 7.44606D-01 -1.37425D+00 -3.16110D-01 -1.13209D+01 -2.58270D+00 -1.12123D+01 2.56951D+01
20 1.03689D-01 -2.30133D-02 -9.18799D-01 -1.89127D+00 -2.49818D+00 -4.08069D+00 -1.35700D+01 -1.07744D+01 -6.50636D+00 5.17668D+01
21 -6.42984D-03 2.57492D-01 -5.52511D-02 -3.11449D+00 -1.37404D+00 -1.20585D+01 -8.73367D+00 -2.48631D+01 1.89545D+01 1.52109D+01
22 1.18257D-01 -1.53341D-01 -4.58929D-01 4.61315D-01 7.74455D-01 -8.97742D-01 -1.10302D+00 -1.96722D+00 -9.64068D+00 4.79458D+00
23 -4.21785D-01 -5.74486D-01 4.25800D-01 -4.64015D-01 7.73064D-01 -6.48111D-01 2.40386D+00 4.17889D-01 4.35230D+00 -1.24063D+01
24 -2.09985D-02 -2.07614D-01 7.02068D-01 8.05789D-01 5.57726D-01 -1.75426D+00 -2.58282D-01 -2.35204D+00 -2.74009D+00 2.72734D+00
25 1.39567D-01 -1.74536D-02 -1.74590D+00 -1.10488D-01 -2.34699D+00 4.75323D-02 -3.14811D-01 -1.81174D-01 1.32124D-01 2.02562D+00
26 -4.36610D-02 2.28670D-01 -7.36135D-01 1.48068D+00 -1.04259D-01 1.57891D-01 -7.68169D-01 -2.29199D-01 1.44020D+00 -1.67636D+00
27 1.79634D-01 7.23890D-02 -2.71340D+00 6.52438D-01 -3.25331D+00 5.98181D-02 -8.70454D-01 -3.44730D-01 -1.45501D-02 1.30858D+00
28 3.96406D-01 -1.47043D-01 -1.06881D+01 5.89588D+00 -5.44591D+00 -3.10529D-01 1.82226D+00 8.77645D-02 -4.93988D-01 -1.26041D-01
29 2.61478D-01 -3.50580D-01 7.02526D+00 -1.31313D+01 4.32414D+00 1.80276D+00 -2.11052D+00 9.99425D-01 2.89812D-01 5.11508D-02
30 4.05644D-01 1.38726D-01 -4.83215D+00 2.88943D+00 -8.95575D+00 7.38668D-02 1.01930D+00 1.05155D+00 -4.47400D-01 -1.30514D-01
31 -1.09636D-01 -3.00654D-01 6.28648D-01 2.41563D-02 -4.84480D-02 3.91780D-02 1.40162D-02 1.31077D-01 1.52809D-01 -2.09254D-01
32 1.49624D-01 2.45916D-01 -1.34429D-01 -1.15918D-01 -6.15235D-01 -3.65827D-02 -1.38981D-01 -9.52528D-02 3.36164D-02 -3.84308D-01
33 -6.78890D-03 -2.47530D-01 -1.22703D-01 -3.52729D-01 3.46815D-01 7.70473D-02 1.33422D-02 4.55836D-02 -6.35107D-02 -4.99712D-01
34 1.00774D-01 3.21666D-01 1.03396D-01 -2.13549D-02 -2.46066D-01 -5.77182D-02 -4.36187D-02 -7.03947D-02 1.13570D-01 1.72224D-01
35 1.38393D-01 9.82797D-02 -5.64710D-02 4.15496D-02 1.58043D-01 -5.75779D-03 -6.34548D-03 -2.92867D-02 -1.46793D-02 1.00209D-01
36 6.04865D-02 3.83980D-02 5.12297D-02 3.02845D-02 -4.74917D-02 -3.08796D-02 2.49818D-03 -3.04462D-02 3.78835D-02 1.01958D-01
37 -6.17485D-02 -1.09648D-01 -8.29748D-02 -3.68874D-02 8.58251D-03 -1.31711D-03 3.39028D-02 -2.40154D-03 -9.66349D-03 -7.14877D-04
38 -3.85841D-02 -1.26976D-01 1.72090D-01 1.72375D-01 2.30539D-02 2.00257D-02 5.92656D-02 6.80060D-02 -4.28709D-03 -4.19692D-03
39 1.01648D-01 2.12647D-01 -1.46307D-01 -1.02080D-01 -1.22035D-02 -3.72525D-02 -6.18790D-03 -5.43764D-02 6.66237D-03 1.50991D-01
40 3.19416D-02 2.34204D-01 -1.25957D-01 -1.83998D-01 -4.03391D-01 -3.73831D-03 7.08388D-01 1.33988D-01 -1.08716D+00 -5.78078D-01
41 9.77499D-02 1.94386D-01 -1.47295D-01 -1.13609D-01 -3.18372D-01 2.76752D-01 -4.03612D-02 2.41336D-01 -1.24697D-01 1.85107D+00
42 7.24116D-02 3.05966D-01 -3.73060D-01 -3.95392D-01 -6.24211D-01 -8.37511D-02 8.42990D-01 5.25758D-01 -3.28887D+00 -5.49422D-01
43 -7.32020D-01 -3.27503D-01 -3.43311D-01 6.70672D-01 -6.74616D-01 -4.46830D+01 2.87525D+01 -3.04777D+01 -6.35157D-01 1.97516D+00
44 8.68731D-01 5.49812D-01 4.86146D+00 -3.54752D+00 4.27270D+00 2.78882D+01 -3.69548D+01 2.21880D+01 -2.47813D+00 3.50465D+00
45 -4.12327D-01 -5.43321D-01 1.64198D+00 -1.01943D+00 2.04495D+00 -3.08381D+01 2.30225D+01 -3.83043D+01 -4.94081D+00 3.36692D+00
46 -1.09149D-01 -3.27718D-01 1.25424D+00 4.41797D-01 -1.47661D+00 1.69098D+00 -3.72484D+00 -1.06362D+00 -1.48316D+01 1.65437D+01
47 9.01559D-02 3.16212D-01 3.12541D-01 4.75635D-01 -7.13759D-01 8.23539D-01 -1.75289D+00 -3.45017D-01 1.65122D+01 -8.54343D+01
48 -3.84154D-01 -4.33792D-01 -1.66669D+00 -6.06236D-01 2.42055D-03 1.60366D+00 -6.28145D+00 -4.43780D-01 1.69776D+00 -2.01785D+01
49 -2.17868D-01 -6.63694D-01 1.15777D-02 4.82467D+00 1.80941D+00 -1.83007D-01 6.52207D-01 -7.00431D-01 -2.06969D-01 -3.26832D-01
50 3.72179D-01 7.19687D-01 7.35559D-01 -3.15773D+00 -1.12896D+00 4.13216D-01 7.24713D-02 2.57572D-01 -1.14158D-01 2.96834D-01
51 -4.04481D-01 -8.18020D-01 -6.81099D-01 4.47356D+00 2.23178D+00 -6.03087D-01 4.61765D-01 5.17320D-02 1.99251D-01 -2.59548D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 4.26094D+01
22 -2.50564D+00 3.07250D+01
23 2.12188D+00 -2.15106D+00 4.01228D+01
24 -7.87467D+00 2.09997D+01 1.17014D+01 4.88668D+01
25 3.01922D-01 -7.25711D+00 2.47051D+00 -1.07270D+00 2.66401D+01
26 6.05010D-01 3.32257D+00 -1.20675D+01 6.74218D-01 -2.04321D+00 3.85112D+01
27 1.45824D+00 -5.23959D-01 -3.88241D-01 -6.27262D+00 1.85764D+01 1.19161D+01 4.29206D+01
28 -6.88885D-01 9.02276D-01 -1.67151D+00 -2.30684D-01 -1.01940D+01 -3.11194D+00 -1.04187D+01 2.76869D+01
29 4.03315D-01 -1.20684D+00 -1.95379D-01 -1.94796D+00 -4.50825D+00 -1.40748D+01 -1.17637D+01 -8.03866D+00 5.33049D+01
30 -6.76621D-01 -4.12495D-03 -2.53586D+00 -9.86695D-01 -1.12490D+01 -9.94248D+00 -2.40835D+01 1.99884D+01 1.36111D+01 4.34717D+01
31 -1.55224D-01 5.34487D-03 1.64257D+00 6.65929D-01 -5.76991D+00 1.59072D+00 -2.62902D+00 -1.34208D+00 4.34921D-01 -1.18750D+00
32 -2.69118D-01 1.95171D+00 -1.56778D+00 1.63291D+00 2.20200D+00 -8.69836D+00 -3.24520D-01 -5.97598D-01 1.23300D+00 -2.19531D-02
33 -1.49165D-01 7.82083D-01 1.25730D+00 1.92909D+00 -2.29456D+00 -1.10722D+00 -6.90985D+00 -1.86738D+00 1.47171D+00 -1.83368D+00
34 1.36417D-01 -3.43533D-01 -4.19445D-01 -6.00971D-01 -3.96019D+00 7.75655D-01 -1.35246D-01 4.85537D-02 2.06356D-01 5.21351D-02
35 4.49378D-02 -2.59974D-01 -1.72925D-01 -2.80212D-01 9.25883D-01 1.42360D+00 4.41116D-01 1.44272D-01 -2.23826D-01 -8.86071D-02
36 4.65811D-02 -2.37473D-01 -1.71311D-01 -3.30270D-01 -7.59613D-01 5.24957D-01 9.61457D-01 4.04723D-02 -7.90006D-02 1.56013D-01
37 9.08458D-03 -8.94951D-03 5.94245D-02 -2.94823D-02 8.42078D-01 2.25426D-01 -3.61778D-01 1.52611D-01 1.41491D-01 1.58762D-03
38 -5.81694D-02 5.58566D-02 1.18910D-01 5.43665D-02 -2.42589D-01 -4.01413D-01 2.75491D+00 8.48936D-02 -2.79748D-01 7.37220D-02
39 1.99272D-01 -2.94039D-01 -4.03109D-01 -8.16823D-01 1.68868D-01 3.00225D+00 -1.97526D+00 7.01226D-02 -1.42600D-03 1.16203D-01
40 -3.57051D+00 -1.18769D+01 -5.31463D+00 -1.33780D+01 1.37385D+00 -1.45513D+00 -7.01186D-01 1.46283D-01 1.74275D-01 1.43024D-01
41 1.11085D-01 -5.60672D+00 -1.20687D+01 -1.19924D+01 -1.20408D+00 -2.41819D+00 -3.70822D+00 6.48557D-01 -6.07127D-01 4.53817D-01
42 -3.40122D+00 -1.34864D+01 -1.15590D+01 -2.87335D+01 -5.83914D-01 -4.02255D+00 -1.74941D+00 3.93738D-01 -1.65104D-01 5.70982D-01
43 -2.43739D+00 2.24949D+00 3.86782D-01 -1.09325D+00 -2.68554D-01 -1.25298D-01 1.39056D-01 7.16641D-01 2.49367D-01 1.83215D-01
44 -2.43579D+00 4.28962D-01 -4.37187D-01 -1.40653D+00 -2.79771D-01 4.14496D-02 -8.81637D-02 4.37016D-02 -1.17161D+00 -9.40357D-01
45 -2.79361D+00 -1.03052D+00 -1.62589D+00 1.01027D+00 1.06618D-01 6.49414D-02 -2.19935D-01 -3.01150D-02 -5.75664D-01 3.23445D-01
46 1.87938D+00 1.28826D-01 5.55459D+00 1.96671D+00 -4.50552D-01 6.00135D-01 -1.09227D+00 -6.68100D-02 -1.23671D-01 2.25679D-01
47 -2.02242D+01 5.50049D-01 -3.32065D+00 -1.70187D+00 7.34191D-01 -2.42133D-01 4.12928D-01 5.36480D-02 4.80067D-02 2.34947D-01
48 -1.83616D+01 -1.01833D+00 4.91836D+00 2.42879D+00 -1.06690D+00 3.11144D-01 -5.72283D-01 2.89892D-01 1.59161D-01 2.17749D-01
49 1.58632D-01 1.50322D+00 1.08323D+00 -1.11367D+00 2.52078D+00 -3.10893D+00 -2.31754D+00 -1.49396D+01 1.60780D+01 2.02627D+00
50 2.56098D-01 3.97360D-01 4.68747D-01 -7.95628D-01 9.63736D-01 -1.61955D+00 -1.27244D+00 1.64795D+01 -8.56392D+01 -1.99813D+01
51 -3.50978D-01 -1.61988D+00 1.91247D-01 8.14794D-01 1.45497D-01 -6.62501D+00 -4.90863D-01 1.97307D+00 -2.00942D+01 -1.82443D+01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 5.20793D+01
32 2.13796D+00 2.96514D+01
33 -7.86732D+00 -1.62267D+01 3.71955D+01
34 -3.29017D+01 -7.78880D-01 4.95492D+00 3.70810D+01
35 -2.97229D-02 -5.64294D+00 1.68631D+00 2.41800D+00 3.46748D+00
36 3.56120D+00 1.51072D+00 -6.75304D+00 -7.31965D+00 -2.95878D+00 6.12470D+00
37 -9.86828D+00 -4.04731D+00 5.66734D+00 -2.79618D+00 -3.21622D+00 4.70757D+00 1.12630D+01
38 -4.64924D+00 -1.42043D+01 1.28721D+01 -2.24863D+00 8.85732D-01 1.11643D+00 6.60010D+00 1.29233D+01
39 6.89788D+00 1.30545D+01 -2.14725D+01 3.18204D+00 1.06699D+00 -5.47888D-01 -9.60046D+00 -1.56395D+01 2.25954D+01
40 -6.97373D-01 -2.22773D-01 -1.21738D-01 4.69921D-01 1.03152D-01 7.33577D-02 1.08588D-01 3.27145D-02 8.41625D-02 1.02618D+01
41 -2.98047D-01 2.84078D-01 -5.48593D-02 6.49128D-03 -4.58630D-02 3.12582D-02 5.90685D-02 -2.07206D-02 -3.88148D-02 5.96000D+00
42 -1.50501D-01 2.77284D-01 -9.04117D-01 1.22056D-01 4.58387D-02 1.72259D-01 -5.89438D-02 -1.82972D-01 5.15398D-01 1.50662D+01
43 1.04314D-01 4.89402D-02 -9.65799D-02 -2.16584D-01 5.97196D-02 -3.05949D-02 -2.77688D-02 4.04502D-02 -4.59163D-02 -6.56695D-01
44 3.82813D-01 2.72740D-01 -1.90129D-01 -2.08362D-01 2.18022D-02 7.74951D-02 -1.34619D-01 -1.97507D-01 2.60704D-01 -1.42435D-01
45 2.35826D-01 1.62954D-01 -1.29560D-01 -1.79316D-01 2.69967D-02 4.88773D-02 -6.70913D-02 -7.30714D-04 1.08844D-02 -1.22411D-01
46 1.22943D+00 7.55903D-01 -4.29937D-01 -8.96286D-01 -9.76739D-03 1.05605D-01 -2.86729D-01 -2.55794D-01 2.29342D-01 -1.16072D-01
47 -2.34595D-02 -1.67030D-01 -2.39630D-01 7.37652D-02 5.72820D-02 1.09334D-01 -1.41086D-02 -6.68985D-02 2.02119D-01 -3.87322D-01
48 -8.99819D-01 -1.03209D-01 8.71710D-01 4.06555D-01 5.65135D-02 -1.73643D-01 2.30406D-01 4.04990D-01 -6.18945D-01 3.95898D-01
49 -1.40957D-02 -3.17368D-01 4.22349D-01 -8.68336D-01 1.12119D-01 1.04210D-01 -1.82305D-02 -4.10613D-01 4.35890D-01 -5.86051D-01
50 -7.67626D-02 8.12589D-02 5.92681D-01 -2.50022D-01 -2.29212D-02 4.43469D-02 1.45786D-02 -2.25558D-01 1.50940D-01 5.78471D-02
51 9.26251D-01 -1.47806D-01 1.20137D-01 1.07306D-02 1.40241D-02 -1.41806D-02 -8.54302D-03 5.44895D-01 -5.36925D-01 -5.92223D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.10662D+01
42 1.33556D+01 2.92060D+01
43 -2.83763D-01 -2.61872D-01 1.56219D+02
44 2.26987D-01 2.60945D-01 -1.05016D+02 1.30066D+02
45 1.47419D-01 -7.48213D-01 1.20162D+02 -7.99911D+01 1.37803D+02
46 -8.88059D-01 7.51465D-02 -3.09710D+00 -1.19421D+00 2.74833D+00 4.60382D+01
47 5.38675D-01 8.67446D-02 -1.78508D+00 1.38456D-01 1.10294D+00 -6.17694D+01 3.09226D+02
48 -5.49736D-01 -3.09045D-01 3.15377D+00 1.02405D+00 -9.44911D-01 -2.90479D+00 7.64598D+01 6.09706D+01
49 -6.52721D-01 -5.07011D-01 1.82745D-01 1.19087D+00 -1.88872D-01 -5.09447D-02 -8.51902D-01 -7.44944D-02 4.56261D+01
50 9.46831D-03 3.10685D-01 -2.25868D-02 -1.08047D-01 -4.91749D-01 -2.69325D-01 7.77561D-01 1.10157D-01 -6.13126D+01 3.10686D+02
51 -6.75872D-01 -9.78101D-01 -2.31187D-01 5.25662D-01 8.25749D-01 5.15942D-01 -1.21685D+00 -3.89640D-01 -1.82526D+00 7.71620D+01
51
----- ----- ----- ----- -----
51 6.14914D+01
center of mass
--------------
x = 0.06458333 y = -0.02508827 z = 0.07146952
moments of inertia (a.u.)
------------------
3168.307344631108 211.366381131203 -1473.065710735166
211.366381131203 3525.504273833106 -179.848278796778
-1473.065710735166 -179.848278796778 2316.109120903594
Rotational Constants
--------------------
A= 0.049809 cm-1 ( 0.071662 K)
B= 0.017529 cm-1 ( 0.025219 K)
C= 0.013786 cm-1 ( 0.019834 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 65.417 kcal/mol ( 0.104249 au)
Thermal correction to Energy = 71.970 kcal/mol ( 0.114692 au)
Thermal correction to Enthalpy = 72.563 kcal/mol ( 0.115636 au)
Total Entropy = 100.915 cal/mol-K
- Translational = 41.517 cal/mol-K (mol. weight = 184.0120)
- Rotational = 31.258 cal/mol-K (symmetry # = 1)
- Vibrational = 28.140 cal/mol-K
Cv (constant volume heat capacity) = 39.316 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 33.357 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -36.32 -0.00 0.00 0.00 0.00 0.00
1 0.02273 -0.09877 0.01665 -0.03528 0.03127 -0.07443
2 0.01266 -0.05115 0.01261 -0.02268 0.02408 0.08411
3 -0.02151 0.07352 -0.04614 -0.02593 -0.02911 -0.02858
4 0.01108 -0.08487 -0.00178 -0.02704 -0.01159 -0.05077
5 0.00576 -0.04396 0.00636 -0.01404 0.00754 0.07995
6 -0.00989 0.05930 -0.03646 -0.04657 -0.00097 -0.00705
7 0.00436 -0.10010 -0.02863 -0.00862 -0.03810 -0.04305
8 0.00579 -0.05275 -0.00769 -0.01549 -0.00638 0.10843
9 -0.00233 0.06819 -0.01918 -0.07072 0.01605 0.01510
10 0.01319 -0.11944 -0.02510 -0.00718 -0.01301 -0.06016
11 0.01222 -0.06319 -0.00880 -0.02375 0.00160 0.12545
12 -0.01104 0.08481 -0.01954 -0.06399 -0.00061 0.00664
13 0.00410 -0.05663 0.00012 -0.03325 -0.03722 -0.03083
14 0.00044 -0.02859 0.01113 -0.00319 0.00071 0.05150
15 -0.00363 0.03602 -0.04011 -0.04939 0.01618 -0.00155
16 -0.01577 -0.04357 -0.02351 -0.02183 -0.08735 -0.00408
17 -0.00802 -0.02197 0.00257 0.00595 -0.01895 0.05072
18 0.01100 0.02164 -0.02734 -0.07500 0.04907 0.02477
19 -0.02747 -0.01505 -0.02063 -0.02868 -0.11171 0.01536
20 -0.01313 -0.00641 0.00774 0.01679 -0.02531 0.02156
21 0.01982 -0.00165 -0.03155 -0.07692 0.06539 0.02941
22 -0.02350 0.00347 0.00595 -0.04753 -0.08895 0.01032
23 -0.01315 0.00419 0.02194 0.01970 -0.01286 -0.00983
24 0.01460 -0.01309 -0.04885 -0.05370 0.05083 0.00846
25 0.00242 -0.01171 0.02924 -0.05837 -0.03722 -0.01777
26 -0.00257 -0.00359 0.03014 0.00974 0.00732 -0.00688
27 -0.00357 0.00290 -0.06128 -0.02803 0.01689 -0.01811
28 0.01906 -0.04007 0.02680 -0.05182 -0.01230 -0.03742
29 0.00488 -0.01905 0.02513 -0.00109 0.01385 0.02195
30 -0.01649 0.02619 -0.05731 -0.02571 0.00020 -0.02313
31 0.00822 0.00588 0.05635 -0.07737 -0.01268 -0.02390
32 0.00383 0.00650 0.04456 0.01212 0.02062 -0.03774
33 -0.00299 -0.00784 -0.07889 -0.00404 0.00117 -0.03988
34 -0.00313 -0.00066 0.05022 -0.07261 -0.01563 -0.02445
35 -0.12569 -0.00203 0.07123 -0.00623 0.07057 -0.05359
36 -0.10243 -0.03876 -0.09415 0.00874 0.00851 -0.04846
37 0.01952 0.02599 0.08252 -0.09628 0.00783 -0.02745
38 0.13974 0.02279 0.02867 0.03242 -0.01961 -0.04527
39 0.10119 0.01463 -0.07672 0.00083 -0.01739 -0.04725
40 -0.02929 0.02944 0.00892 -0.05397 -0.11060 0.02778
41 -0.01718 0.01838 0.02668 0.02958 -0.01864 -0.03645
42 0.02010 -0.03410 -0.05281 -0.05518 0.06532 0.01240
43 -0.02027 -0.05676 -0.04350 -0.00779 -0.10521 0.00027
44 -0.00948 -0.02955 -0.00800 0.00406 -0.02853 0.07360
45 0.01498 0.02963 -0.01440 -0.09258 0.06051 0.04071
46 -0.03869 -0.00457 -0.03821 -0.02032 -0.14978 0.03584
47 -0.01857 -0.00107 0.00146 0.02390 -0.04018 0.02024
48 0.03097 -0.01297 -0.02211 -0.09611 0.09037 0.04919
49 0.04269 -0.05056 0.04437 -0.06017 0.02576 -0.05790
50 0.01508 -0.02439 0.03136 -0.00817 0.02864 0.02332
51 -0.03566 0.03756 -0.06672 -0.00656 -0.02479 -0.04289
7 8 9 10 11 12
P.Frequency 0.00 81.45 85.22 139.21 141.31 219.94
1 -0.00576 -0.10146 -0.04647 0.02985 -0.08946 0.01140
2 0.04429 -0.04309 -0.01840 0.03519 0.00763 0.01932
3 0.04196 0.07595 0.03693 -0.07566 -0.04354 -0.04823
4 -0.00114 -0.01524 -0.00090 -0.00551 -0.02613 -0.02744
5 0.04939 -0.00713 -0.00159 0.00856 0.00914 -0.01382
6 0.02965 0.01142 0.00057 -0.01548 -0.02379 0.01891
7 0.00273 0.03301 0.13391 -0.04536 0.00145 0.02526
8 0.04539 0.01543 0.05643 0.01091 0.06151 0.03445
9 0.02048 -0.02528 -0.10060 0.03217 -0.00717 0.00354
10 0.00049 -0.04488 0.09706 0.03104 -0.06855 0.08509
11 0.03903 -0.01618 0.04312 0.05722 0.06327 0.08259
12 0.02695 0.03242 -0.07426 -0.03840 0.01748 -0.06135
13 0.00079 0.03455 -0.04364 -0.02015 0.01374 -0.08147
14 0.05844 0.01468 -0.01779 -0.02377 -0.02644 -0.05507
15 0.02361 -0.02610 0.03247 0.00973 -0.02489 0.06924
16 0.00633 0.06928 -0.04237 0.05447 -0.01122 -0.04316
17 0.06343 0.02910 -0.01649 0.00524 -0.04194 -0.03493
18 0.00901 -0.05257 0.03038 -0.04012 0.01207 0.02065
19 0.00809 0.04219 -0.04017 0.07024 -0.01930 0.05067
20 0.07255 0.01813 -0.01562 0.01080 -0.04955 0.01968
21 0.00336 -0.03251 0.02908 -0.05300 0.01808 -0.06077
22 0.00454 -0.02798 -0.01072 -0.00557 0.01160 0.03051
23 0.07766 -0.01093 -0.00351 -0.02542 -0.04587 0.02570
24 0.01159 0.02041 0.00720 -0.00357 -0.02116 -0.03447
25 -0.00111 0.01221 -0.03896 -0.05982 0.03088 0.06639
26 0.07198 0.00551 -0.01600 -0.04816 -0.03510 0.02706
27 0.02655 -0.00812 0.02982 0.03646 -0.04379 -0.03362
28 -0.00294 0.02617 -0.06396 -0.06969 0.03673 -0.05215
29 0.06291 0.01172 -0.02595 -0.05317 -0.03470 -0.03411
30 0.03237 -0.01910 0.04829 0.04307 -0.05013 0.05840
31 -0.00484 0.02098 0.00565 -0.01144 0.02102 0.04858
32 0.07675 0.00801 0.00100 0.00156 0.02589 0.00968
33 0.03527 -0.01463 -0.00358 0.02946 0.02541 -0.01619
34 -0.00420 0.01997 -0.00886 -0.02939 0.03391 0.06784
35 0.06870 0.01875 0.03133 0.07966 0.06398 -0.04996
36 0.03476 -0.02670 -0.05379 -0.03284 0.10351 0.04082
37 -0.00818 0.03726 0.06197 0.08393 -0.01144 -0.02097
38 0.08851 0.00141 -0.01493 -0.00043 0.07951 0.02391
39 0.04208 -0.01451 0.01503 0.07388 0.04896 -0.04229
40 0.00608 -0.11987 0.03950 -0.01287 0.03037 -0.08007
41 0.08598 -0.04836 0.01903 -0.03718 -0.06295 0.01432
42 0.00661 0.08854 -0.03100 0.00624 -0.02294 0.03021
43 0.00906 0.10026 -0.05049 0.11129 -0.03704 -0.06856
44 0.05983 0.04219 -0.01946 0.02871 -0.04973 -0.05513
45 0.00264 -0.07556 0.03655 -0.08246 0.03506 0.03231
46 0.01228 0.05032 -0.04689 0.13874 -0.05047 0.08502
47 0.07651 0.02166 -0.01841 0.03876 -0.06449 0.03745
48 -0.00769 -0.03904 0.03505 -0.10278 0.04733 -0.09892
49 -0.00713 0.03254 -0.06760 -0.09745 0.04182 -0.10237
50 0.05895 0.01430 -0.02742 -0.06299 -0.02988 -0.05952
51 0.04342 -0.02375 0.05175 0.05788 -0.06547 0.11189
13 14 15 16 17 18
P.Frequency 227.12 304.08 334.98 361.55 370.07 434.40
1 -0.06381 0.00306 0.00700 -0.04986 -0.04228 -0.02321
2 0.00409 0.02543 0.00767 -0.00982 -0.01023 -0.00965
3 -0.05669 0.02304 -0.01744 -0.08629 -0.02541 0.01764
4 0.01462 -0.03058 -0.01115 -0.01924 -0.04098 0.04598
5 -0.00559 0.03688 -0.00018 -0.01634 -0.01699 0.01698
6 -0.00817 -0.02280 -0.00552 -0.06136 0.00067 -0.03751
7 0.00556 -0.05720 0.02139 -0.03865 -0.02757 -0.02065
8 0.06661 -0.03810 0.00647 -0.04676 -0.02793 -0.00956
9 0.06659 -0.08401 -0.04305 -0.08341 -0.02252 0.01436
10 -0.05615 0.04260 -0.43176 -0.18718 0.54636 0.09803
11 0.10593 -0.07882 -0.20001 -0.16160 0.18958 0.04429
12 0.05616 -0.08734 0.31204 0.07260 -0.43519 -0.07783
13 0.06112 -0.03529 -0.02584 -0.00144 -0.01643 0.08567
14 -0.03594 0.06156 -0.00686 -0.02736 -0.01857 0.03622
15 -0.01785 -0.02565 0.01061 -0.03053 0.00048 -0.06692
16 0.01818 -0.02836 -0.07832 0.06009 -0.02386 -0.04128
17 -0.04439 0.06066 -0.03185 -0.01791 -0.02929 -0.01497
18 -0.03883 -0.02710 0.06175 0.00951 0.04266 0.03097
19 -0.04985 -0.02068 0.08423 0.00732 0.05637 0.00095
20 -0.02764 -0.00199 0.03005 -0.02215 0.01148 0.00074
21 -0.01971 -0.00121 -0.05689 0.05788 -0.01503 0.00233
22 -0.03384 -0.01022 0.03661 0.03575 0.01899 0.10223
23 0.02608 -0.02022 0.01666 0.03858 0.01773 0.04305
24 0.00308 -0.01176 -0.01616 0.08371 0.03165 -0.07266
25 0.00008 0.01737 -0.01337 0.01280 -0.01224 0.06133
26 0.00409 -0.02818 -0.00632 0.04495 0.00974 0.02479
27 0.04833 0.00699 0.01910 0.02505 0.02432 -0.04640
28 0.05464 -0.03205 0.06642 -0.03255 0.07875 -0.04520
29 -0.00962 0.03794 0.03473 0.00392 0.03884 -0.01833
30 0.01778 -0.01270 -0.04868 0.05287 -0.04721 0.03303
31 0.01285 0.05653 -0.02390 0.00898 -0.01756 -0.02952
32 -0.02204 -0.05016 -0.01957 0.01860 -0.00304 -0.01505
33 0.03319 0.04003 0.02742 -0.00317 0.01411 0.02091
34 0.00685 0.06580 -0.03335 0.01163 -0.02322 -0.04242
35 -0.04281 -0.05109 0.00981 -0.00650 0.01105 0.01523
36 -0.00259 0.07774 -0.01020 -0.00409 -0.01055 -0.02187
37 0.03562 0.07659 0.02383 -0.01125 0.00509 0.01980
38 -0.06185 -0.04005 -0.03362 0.01398 -0.01609 -0.02634
39 0.01739 0.05956 0.03989 -0.01673 0.01584 0.03949
40 -0.04458 -0.02733 -0.01714 0.04664 0.01633 -0.03718
41 0.12382 0.03048 0.01028 0.04353 0.02222 -0.01167
42 -0.04090 -0.03046 0.01634 0.08358 0.03432 0.02926
43 0.02845 -0.01037 -0.18902 0.09627 -0.06718 -0.21798
44 -0.06637 0.08860 -0.07261 0.02323 -0.03736 -0.08521
45 -0.06680 -0.02454 0.15033 0.00183 0.08340 0.16533
46 -0.08793 0.01192 0.11392 -0.04526 0.07577 -0.17430
47 -0.03259 -0.00857 0.04153 -0.02234 0.02815 -0.07229
48 -0.03029 0.04564 -0.07779 0.02423 -0.06033 0.13551
49 0.09253 -0.07090 0.13620 -0.03857 0.18616 -0.23831
50 -0.00829 0.04014 0.06225 -0.02087 0.07460 -0.09861
51 0.03608 -0.05051 -0.09889 0.13187 -0.09993 0.18046
19 20 21 22 23 24
P.Frequency 471.50 523.66 552.72 566.90 622.26 624.77
1 -0.02837 -0.01445 0.04577 0.07973 0.02792 -0.04084
2 -0.02676 -0.07659 0.01465 -0.05560 -0.03932 -0.01876
3 -0.05026 -0.06626 -0.02030 0.08195 0.00794 0.03247
4 0.01210 0.01151 -0.10629 -0.00727 -0.01664 0.13130
5 -0.03357 -0.07149 -0.04644 -0.03195 -0.03078 0.05602
6 -0.00843 -0.01765 0.07691 -0.04907 -0.01773 -0.09922
7 0.02034 0.07328 0.01946 -0.06599 -0.00478 -0.02474
8 -0.00701 -0.00944 0.02239 0.11745 0.02371 -0.00940
9 0.02519 0.08981 -0.02540 -0.01396 0.00354 0.01795
10 -0.00342 -0.02873 -0.03288 -0.13624 -0.05507 0.00009
11 0.01988 0.10608 0.00765 0.23685 0.08192 0.00102
12 0.01151 0.02958 0.00811 -0.08838 -0.02645 -0.00083
13 -0.00175 -0.05510 -0.04435 -0.02935 0.00693 -0.11091
14 0.00492 0.04639 -0.02194 -0.02151 -0.02623 -0.04923
15 -0.00867 -0.03606 0.02979 -0.05651 -0.02161 0.08470
16 -0.04707 -0.03441 0.05274 -0.02466 0.05152 0.00281
17 0.02272 0.07483 0.01675 -0.04968 -0.00048 -0.00216
18 -0.03869 -0.01084 -0.04947 -0.04577 0.06782 0.00221
19 -0.06160 0.02378 -0.05773 0.00462 -0.01534 -0.02421
20 0.08415 -0.02719 -0.02263 -0.06183 0.13230 0.00256
21 -0.04445 0.02057 0.03213 -0.04436 0.04825 0.01487
22 -0.03752 0.03173 0.03389 0.01864 -0.03039 -0.01000
23 0.05443 -0.02665 0.02039 0.00952 0.08060 0.00575
24 -0.02185 0.02825 -0.02254 0.03751 0.00929 0.00682
25 -0.02280 0.00200 0.10150 -0.01425 -0.06248 0.06887
26 0.07542 -0.01375 0.04809 0.02242 -0.01312 0.03031
27 0.02567 -0.01584 -0.07386 0.01827 -0.07780 -0.05936
28 0.00657 -0.06025 0.04544 -0.01893 -0.01740 0.02353
29 0.04928 0.08487 0.02141 0.04142 -0.09040 0.00392
30 0.03056 -0.03573 -0.02932 0.00210 -0.07448 -0.02117
31 0.01805 -0.00618 -0.03793 0.00346 -0.01304 -0.02211
32 0.04917 -0.04947 -0.01685 0.00066 -0.03306 -0.01454
33 0.05581 -0.03644 0.03029 -0.00278 -0.04309 0.01101
34 0.01428 0.00248 -0.05446 0.00702 0.00426 -0.02784
35 -0.04796 0.01670 0.01753 -0.00465 -0.02280 0.00876
36 0.01723 0.01944 -0.01909 0.01010 0.05117 -0.00536
37 0.03690 0.00897 0.01896 0.00664 0.05255 0.01212
38 -0.03712 0.01592 -0.03896 0.00344 0.00196 -0.01940
39 0.00017 0.02023 0.04681 -0.00033 0.01318 0.02535
40 0.06185 -0.00144 0.00028 0.03489 0.00320 0.00489
41 -0.12156 0.03506 -0.00698 -0.00138 0.02477 0.00141
42 0.01377 0.01727 0.00969 0.04407 0.01632 0.00071
43 -0.06168 -0.01346 0.13482 -0.02350 0.03421 0.16600
44 -0.01908 0.15955 0.04864 -0.01656 -0.03601 0.05989
45 -0.06048 0.04319 -0.11346 -0.01430 0.05338 -0.12530
46 -0.09731 0.06930 -0.08095 -0.03425 -0.07035 0.09721
47 0.08934 -0.03209 -0.02794 -0.05728 0.13740 0.05691
48 -0.08421 0.07358 0.03527 -0.08560 -0.00515 -0.08960
49 0.03158 -0.09534 -0.05886 0.01961 -0.01661 0.02636
50 0.04466 0.08918 -0.02500 0.04175 -0.09516 0.00439
51 0.06188 -0.08113 0.06080 0.03187 -0.06134 -0.02128
25 26 27 28 29 30
P.Frequency 679.62 719.01 737.61 806.75 812.89 861.41
1 0.01525 -0.00215 -0.00037 0.00540 -0.00090 -0.01156
2 -0.06562 0.00213 -0.04752 0.00364 -0.00224 -0.01493
3 -0.01549 0.00169 -0.02733 0.00918 0.00095 -0.02279
4 0.00131 0.01776 0.02891 -0.01384 -0.00397 0.05509
5 -0.05076 0.00880 -0.04826 0.01709 -0.00084 -0.03392
6 -0.03209 -0.01331 0.01217 -0.00952 0.00217 0.05016
7 -0.03300 -0.00346 -0.05371 0.02218 0.00190 -0.03935
8 0.03898 -0.00385 0.04514 -0.01248 0.00073 0.02933
9 -0.02030 0.00425 -0.04590 0.02228 -0.00044 -0.03594
10 -0.07603 0.00096 -0.03352 -0.00223 0.00193 0.02779
11 0.10274 -0.00326 0.02913 0.01249 0.00224 -0.04576
12 -0.05811 0.00235 -0.03873 0.00974 -0.00180 0.00443
13 -0.01700 -0.08034 0.02558 -0.02116 0.01346 0.02327
14 0.00286 -0.03397 0.00256 0.01271 0.00730 0.01517
15 -0.00321 0.06096 0.03377 -0.01702 -0.01223 0.05550
16 0.03819 0.08296 -0.02584 -0.05216 -0.04603 -0.07496
17 0.05091 0.03421 0.05797 0.04041 -0.01693 0.08555
18 0.07075 -0.06581 0.00056 -0.05243 0.03188 -0.05137
19 0.04923 -0.01185 -0.03301 -0.02213 -0.07715 -0.00042
20 0.01341 -0.00308 0.09120 0.01651 -0.02800 -0.01835
21 0.07732 0.00560 -0.00027 -0.03241 0.05487 -0.01912
22 -0.00869 0.09641 -0.00924 0.01954 0.12575 0.02984
23 -0.05315 0.04289 0.00295 0.01637 0.05342 -0.02772
24 -0.04982 -0.07064 -0.00196 0.05432 -0.09020 0.03175
25 0.00772 -0.07591 0.06024 0.01062 -0.07157 -0.00021
26 0.00581 -0.03263 -0.04883 -0.07135 -0.03636 -0.03726
27 0.01090 0.05697 0.05434 -0.03320 0.05342 0.00612
28 0.01012 0.01393 0.04750 -0.00653 0.02154 0.06174
29 -0.00424 0.00474 -0.00601 -0.10024 0.00404 -0.06690
30 0.00339 -0.01099 0.06120 -0.06667 -0.02089 -0.00688
31 0.01594 0.01046 0.03103 0.05312 0.00983 -0.05260
32 0.11158 -0.00071 -0.11046 0.04670 0.00264 0.05912
33 0.09566 -0.01104 -0.02946 0.10377 0.00056 -0.04076
34 -0.00264 0.01048 0.03109 0.03823 0.01789 -0.05794
35 -0.02255 -0.00400 0.06054 0.01434 -0.00168 -0.03857
36 -0.03181 0.00593 -0.04199 -0.06321 -0.00184 0.04914
37 -0.01359 -0.00479 -0.07327 -0.06630 -0.00816 0.07004
38 -0.02805 0.00851 0.01284 -0.03335 0.00832 0.02486
39 -0.02366 -0.00728 0.03161 0.00990 -0.00982 -0.04686
40 -0.04615 -0.01991 -0.00190 0.03399 -0.02810 0.01436
41 -0.00046 -0.00884 -0.01379 0.03937 -0.01040 0.02380
42 -0.06128 0.01740 -0.01252 0.06331 0.02610 0.03069
43 0.04400 -0.18285 -0.03890 -0.07541 0.34501 -0.08191
44 0.10770 -0.07772 0.00006 0.02519 0.14481 0.05687
45 0.11319 0.13184 -0.04359 -0.04301 -0.26189 -0.07686
46 0.11283 -0.38020 -0.01538 -0.05945 0.28366 0.05119
47 -0.00223 -0.15559 0.08608 0.01144 0.12367 -0.03454
48 0.17890 0.27902 0.04162 -0.03257 -0.22047 0.08826
49 0.00372 0.18451 0.03613 -0.08525 -0.03142 -0.11117
50 -0.00589 0.07521 -0.00641 -0.09908 -0.01531 -0.12598
51 0.00179 -0.13914 0.04878 -0.14645 0.00834 0.07213
31 32 33 34 35 36
P.Frequency 874.40 948.27 968.75 1036.71 1107.52 1178.23
1 0.00029 0.00152 0.01712 -0.00995 -0.00237 0.00787
2 -0.00892 -0.00185 0.01636 0.01632 0.02051 -0.02988
3 -0.00795 0.00189 0.03174 -0.00407 0.00849 -0.00635
4 0.00399 -0.00344 -0.09037 0.04700 0.00641 -0.04115
5 -0.00755 0.00414 0.03909 -0.02790 -0.01219 0.02605
6 0.01895 -0.00891 -0.09693 0.04658 0.00153 -0.03980
7 -0.01016 0.00118 0.04490 -0.01708 -0.00067 0.00798
8 0.00917 -0.00073 -0.03802 0.01408 0.00006 -0.01426
9 -0.00824 0.00241 0.03873 -0.01421 -0.00040 0.00207
10 0.00096 -0.00594 -0.09305 0.05260 -0.00461 -0.10354
11 -0.01432 0.01028 0.12637 -0.06685 0.00692 0.11843
12 0.00724 -0.00450 -0.05024 0.03126 -0.00275 -0.07024
13 0.03734 -0.00431 -0.02547 0.00579 0.01566 0.03715
14 0.01873 -0.00407 -0.03834 -0.00958 -0.03783 0.02341
15 -0.01206 -0.00207 -0.05735 0.00191 -0.00066 0.06249
16 -0.02355 0.06825 -0.04979 -0.03069 -0.01367 -0.01208
17 0.01338 0.03844 0.06097 0.04789 -0.02321 -0.01591
18 -0.00285 -0.05799 -0.01884 -0.01459 -0.03160 -0.02424
19 -0.01428 -0.07406 0.00537 0.04240 -0.01845 0.02823
20 -0.00693 -0.02969 0.01961 -0.08286 0.07495 -0.04719
21 0.00354 0.05454 0.00675 0.01198 0.01783 0.01119
22 0.02758 0.00627 0.00145 -0.02905 0.04856 -0.06186
23 0.00637 0.00078 -0.01431 0.03693 -0.09478 0.10065
24 -0.00951 -0.00370 -0.00520 -0.01931 0.01145 -0.02669
25 0.05345 0.00664 0.02426 -0.10552 -0.03532 0.01297
26 0.01196 0.00085 0.01492 0.12921 0.02952 0.03100
27 -0.03825 0.00163 0.03942 -0.06893 -0.03112 0.03473
28 -0.09465 0.00333 0.06727 0.00840 -0.04103 0.02419
29 -0.05982 -0.00809 -0.07105 -0.05596 0.04225 -0.02536
30 0.07651 0.00763 0.05356 -0.01748 -0.02971 0.01700
31 -0.02050 -0.00580 -0.01477 0.02201 0.00719 -0.00200
32 0.00985 -0.00183 -0.01460 -0.04568 0.00412 -0.01093
33 0.00345 -0.00012 -0.02848 0.00333 0.00879 -0.01395
34 -0.02404 -0.00005 -0.01598 0.05249 0.00898 0.00109
35 -0.00561 -0.00008 0.00064 0.01656 0.00114 0.00205
36 0.00713 0.00103 0.01146 -0.01612 -0.00348 0.00155
37 0.01622 0.00270 0.01191 -0.03041 -0.00577 -0.00067
38 -0.00459 0.00233 0.01289 -0.02204 -0.00668 0.00025
39 0.00015 -0.00264 -0.00777 0.04297 0.00786 0.00435
40 -0.00135 -0.00182 -0.00137 0.00350 0.00228 0.01059
41 0.00330 -0.00070 -0.00382 -0.00563 0.02308 -0.01522
42 0.01116 0.00252 -0.00423 0.00186 0.01623 0.00595
43 0.04701 -0.47842 0.00772 -0.01224 -0.08072 -0.02994
44 0.03359 -0.18506 0.16069 0.17031 -0.46442 -0.14655
45 -0.06326 0.35724 -0.00236 0.07656 -0.36274 -0.12286
46 0.05872 0.47047 0.08694 0.14113 0.28718 0.29739
47 0.01634 0.19143 -0.00603 -0.09435 0.04283 -0.08823
48 -0.02769 -0.33475 0.17892 0.12458 0.39685 0.34828
49 0.59259 0.01317 0.28625 0.17660 0.09717 -0.33130
50 0.23196 -0.01140 -0.09583 -0.07441 0.03043 0.01888
51 -0.47026 0.02450 0.28786 0.17558 0.12953 -0.41504
37 38 39 40 41 42
P.Frequency 1235.42 1280.98 1310.03 1345.71 1397.28 1435.97
1 0.01225 -0.02300 -0.01309 0.00273 0.00780 -0.00637
2 -0.06233 0.07619 0.07476 -0.00547 -0.04911 -0.00400
3 -0.01846 0.01182 0.02418 0.00051 -0.01704 -0.01077
4 -0.05083 0.03813 0.02041 -0.01061 -0.03173 0.02974
5 0.05071 -0.08189 -0.04805 0.00941 0.03759 -0.01233
6 -0.03877 0.00456 0.00005 -0.00869 -0.02083 0.03248
7 0.00691 0.00933 0.00306 -0.00093 -0.00254 0.00081
8 -0.01440 -0.05291 -0.03045 0.00134 -0.00167 -0.00052
9 -0.00017 -0.01559 -0.01158 -0.00043 -0.00499 0.00071
10 -0.12141 -0.39254 -0.20715 0.01158 -0.02451 -0.01812
11 0.13542 0.44541 0.22752 -0.01808 0.02359 0.02551
12 -0.08272 -0.27264 -0.14795 0.00748 -0.02009 -0.01000
13 0.04570 -0.00433 0.05157 0.02665 0.06899 -0.10612
14 0.07011 0.07889 -0.10567 -0.02799 0.03999 0.15002
15 0.10009 0.03710 0.00943 0.01991 0.11417 -0.05774
16 0.00226 0.00757 -0.00723 -0.00229 0.01887 0.04289
17 0.03512 -0.00580 0.00358 -0.00033 -0.06010 -0.10310
18 0.02316 0.00617 -0.00796 -0.00306 -0.00814 -0.00052
19 0.00183 0.02015 -0.04281 -0.01643 -0.05989 -0.05062
20 -0.01432 -0.02906 0.04421 0.00969 0.00986 0.03829
21 -0.00549 0.01163 -0.03202 -0.01693 -0.07489 -0.04651
22 0.05078 -0.02589 0.04059 0.01249 -0.01285 0.02406
23 -0.09758 0.04598 -0.07703 -0.00496 -0.00692 -0.05435
24 0.01210 -0.00848 0.01154 0.01404 -0.02132 0.00212
25 -0.05334 0.01083 -0.01599 0.01490 -0.01818 -0.00033
26 0.09382 -0.05884 0.06884 -0.02810 -0.04965 0.05612
27 -0.01874 -0.01891 0.01623 0.00412 -0.05138 0.03061
28 0.02174 -0.01053 -0.00472 -0.00708 -0.03364 0.05355
29 -0.03484 0.00636 0.00461 0.01899 0.04121 -0.07593
30 0.00857 -0.00866 -0.00243 0.00062 -0.02236 0.02889
31 0.00043 -0.01066 0.01230 -0.12105 0.01881 -0.01504
32 -0.01247 0.01616 -0.01836 0.10249 -0.01054 0.00226
33 -0.00871 -0.00369 0.00771 -0.09872 0.02967 -0.01932
34 0.01506 0.00886 -0.00902 0.11730 -0.01581 0.01093
35 0.00306 -0.00126 0.00298 -0.00447 -0.00076 0.00139
36 -0.00090 -0.00224 0.00166 -0.01206 -0.00018 0.00051
37 -0.00485 -0.00295 0.00132 -0.02562 0.00503 -0.00202
38 -0.00629 -0.00667 0.00754 -0.06921 0.01105 -0.00476
39 0.01457 0.00534 -0.00631 0.08850 -0.01809 0.00990
40 -0.00906 0.00251 -0.00209 -0.00198 0.01918 0.00295
41 0.01048 -0.00375 0.00919 -0.00240 0.01598 0.00749
42 -0.00588 0.00095 0.00212 -0.00407 0.03451 0.00799
43 -0.03040 -0.00742 0.04191 0.01222 0.07436 0.06878
44 -0.17437 -0.13314 0.32754 0.09996 0.29902 0.04732
45 -0.13383 -0.08256 0.23402 0.07207 0.27023 0.12268
46 -0.26409 -0.04059 0.01162 0.02395 0.17256 0.11728
47 0.01602 -0.01777 0.04242 0.00324 -0.02301 0.01524
48 -0.33550 -0.07879 0.02803 0.04004 0.22305 0.16766
49 -0.02725 0.16856 -0.24115 -0.00652 0.17726 -0.03655
50 -0.02849 -0.01228 0.04118 0.02254 0.01861 -0.07349
51 -0.04157 0.19316 -0.31946 0.00014 0.25681 -0.08177
43 44 45 46 47 48
P.Frequency 1536.45 1548.21 1603.75 1618.03 1646.01 3131.67
1 0.00023 0.00023 -0.00182 0.00237 0.00339 0.00014
2 -0.00037 -0.00505 0.03596 -0.03430 -0.06176 -0.00063
3 -0.00039 -0.00244 0.01754 -0.01600 -0.02992 -0.00018
4 0.00047 -0.00393 -0.01644 0.01026 0.03120 -0.00029
5 0.00163 0.01435 -0.07347 0.05458 0.11278 0.00098
6 0.00209 0.00278 -0.06279 0.04410 0.10429 0.00017
7 0.00033 0.00092 -0.00196 -0.00068 -0.00144 -0.00009
8 -0.00031 -0.00251 0.02011 -0.01203 -0.02337 -0.00026
9 -0.00018 -0.00024 0.00963 -0.00836 -0.01637 -0.00025
10 -0.00222 -0.02076 0.14700 -0.09945 -0.19364 0.00088
11 0.00344 0.02138 -0.16155 0.10999 0.20818 0.00045
12 -0.00247 -0.01385 0.10138 -0.06880 -0.13432 0.00141
13 -0.00296 -0.00260 0.02992 0.00478 -0.01164 0.00028
14 -0.00075 0.01293 0.05243 -0.00644 -0.04521 -0.00011
15 -0.00124 0.00349 0.06854 0.00303 -0.04009 0.00032
16 -0.00277 -0.05308 -0.03568 -0.01106 -0.02234 -0.01384
17 -0.00265 -0.08452 -0.06548 -0.02363 -0.02327 0.01431
18 -0.00530 -0.11759 -0.08409 -0.02766 -0.04238 -0.01050
19 0.00493 0.06429 0.04756 -0.00139 0.03484 0.01479
20 0.00328 0.05077 0.03294 0.00739 0.01982 -0.07358
21 0.00687 0.11425 0.08220 0.00225 0.05711 -0.02117
22 -0.00035 0.01305 -0.00927 0.08856 -0.05054 -0.00100
23 0.00030 -0.00386 -0.01342 0.07412 -0.03368 0.00038
24 0.00185 0.01534 -0.01927 0.16008 -0.08710 -0.00115
25 -0.00022 -0.06051 0.05115 0.01306 0.03796 -0.00042
26 0.00118 -0.04676 0.04943 0.02135 0.02042 -0.00022
27 -0.00326 -0.10594 0.09462 0.02975 0.06180 -0.00072
28 0.00351 0.06443 -0.06031 -0.03399 -0.03818 -0.00255
29 0.00075 0.03520 -0.03726 -0.01417 -0.00807 0.01487
30 0.00342 0.10577 -0.10025 -0.05355 -0.05616 0.00481
31 -0.16233 0.01030 -0.00446 0.00966 -0.00562 -0.00036
32 -0.07679 0.00751 -0.00540 -0.00166 0.00043 -0.00014
33 0.11707 0.00351 -0.00858 0.00879 -0.01117 0.00017
34 0.10149 -0.00075 -0.00066 -0.00843 0.00153 0.00024
35 0.00865 -0.00212 0.00252 -0.00067 0.00027 0.00003
36 -0.02241 -0.00033 0.00109 -0.00022 0.00149 -0.00001
37 0.04019 -0.00229 -0.00038 0.00111 0.00041 0.00009
38 0.05741 -0.00561 0.00208 0.00345 -0.00106 0.00009
39 -0.07901 0.00430 0.00080 -0.00594 0.00365 -0.00009
40 0.00079 -0.01141 -0.00276 -0.05795 0.02476 0.00009
41 -0.00022 0.00309 -0.00232 -0.05548 0.02199 -0.00002
42 -0.00342 -0.01339 -0.00533 -0.10854 0.04571 0.00012
43 -0.00465 -0.02688 -0.01127 -0.00525 -0.01534 0.17965
44 -0.01215 0.15022 0.10960 0.05326 0.05911 -0.14824
45 -0.01348 0.04825 0.04643 0.02485 0.01595 0.15763
46 -0.02849 -0.06521 -0.07449 0.05829 -0.05266 -0.17881
47 -0.00768 0.08362 0.06289 0.00706 0.03299 0.84523
48 0.01556 -0.04811 -0.07639 0.08144 -0.04233 0.23088
49 -0.01102 -0.06938 0.07117 0.06464 0.04572 0.03272
50 0.00145 0.06622 -0.06286 -0.03177 -0.02518 -0.16849
51 -0.01046 -0.06408 0.04630 0.07844 0.06598 -0.04984
49 50 51
P.Frequency 3139.96 3153.14 3606.86
1 0.00033 -0.00020 -0.00015
2 -0.00068 0.00084 0.00059
3 0.00005 0.00019 0.00016
4 -0.00005 0.00040 0.00139
5 0.00128 -0.00121 -0.00042
6 0.00060 -0.00014 0.00159
7 -0.00022 0.00047 0.01720
8 -0.00013 0.00060 0.03743
9 -0.00041 0.00098 0.04361
10 0.00037 -0.00335 -0.28070
11 0.00346 -0.00485 -0.59786
12 0.00207 -0.00686 -0.70616
13 0.00143 -0.00048 -0.00064
14 -0.00082 0.00209 0.00036
15 0.00144 0.00052 -0.00061
16 0.00666 0.05108 -0.00046
17 -0.00626 -0.04003 0.00043
18 0.00541 0.04594 -0.00034
19 -0.00251 0.00317 -0.00016
20 0.01186 -0.02561 0.00010
21 0.00325 -0.00992 -0.00011
22 0.00007 -0.00120 0.00004
23 -0.00037 0.00013 0.00051
24 -0.00010 -0.00156 0.00020
25 -0.00180 0.00015 -0.00004
26 -0.00175 0.00031 -0.00013
27 -0.00334 0.00035 -0.00012
28 -0.01545 0.00064 -0.00018
29 0.07729 -0.00551 0.00028
30 0.02213 -0.00216 -0.00010
31 0.00005 -0.00009 0.00023
32 0.00028 -0.00007 -0.00019
33 -0.00007 0.00009 0.00014
34 0.00008 0.00014 -0.00020
35 -0.00005 -0.00001 -0.00009
36 -0.00002 0.00001 -0.00003
37 -0.00001 0.00001 0.00006
38 -0.00012 -0.00005 0.00009
39 0.00010 0.00007 -0.00014
40 -0.00004 0.00038 -0.00013
41 -0.00001 0.00028 -0.00015
42 -0.00003 0.00070 -0.00022
43 -0.07761 -0.57916 0.00554
44 0.06328 0.46782 -0.00574
45 -0.06838 -0.51124 0.00457
46 0.03011 -0.05651 0.00108
47 -0.14147 0.27849 -0.00207
48 -0.03803 0.07639 0.00091
49 0.18329 -0.01322 0.00230
50 -0.88324 0.06697 -0.00518
51 -0.24108 0.01640 0.00116
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -36.320 || 0.001 -0.085 -0.075
2 -0.000 || -0.180 -0.007 0.145
3 0.000 || -0.176 -0.153 -0.018
4 0.000 || -0.103 0.005 0.062
5 0.000 || 0.034 0.012 0.133
6 0.000 || -0.112 0.101 -0.170
7 0.000 || 0.003 0.012 0.073
8 81.449 || 0.021 0.018 -0.174
9 85.219 || -0.272 -0.186 -0.103
10 139.206 || 0.076 -0.057 -0.039
11 141.311 || -0.104 -0.208 -0.228
12 219.940 || 0.096 -0.093 -0.194
13 227.124 || 0.045 -0.234 -0.072
14 304.084 || 0.053 -0.021 -0.149
15 334.976 || -0.744 -0.357 0.547
16 361.555 || -0.472 -0.612 -0.278
17 370.069 || 0.808 0.286 -0.953
18 434.403 || 0.017 -0.087 -0.174
19 471.495 || -0.205 0.322 -0.170
20 523.656 || -0.413 0.264 -0.423
21 552.723 || -0.148 -0.159 0.106
22 566.902 || -0.127 -0.017 -0.182
23 622.259 || -0.466 0.390 -0.381
24 624.774 || 0.195 0.186 -0.174
25 679.618 || 0.181 -0.268 0.117
26 719.011 || -0.048 -0.070 -0.056
27 737.610 || 1.031 -0.145 1.296
28 806.752 || -0.209 -0.196 -0.527
29 812.893 || 0.532 0.255 -0.390
30 861.412 || 0.503 -0.143 0.740
31 874.400 || 0.517 0.394 0.060
32 948.266 || -0.257 0.075 0.029
33 968.753 || -1.294 -0.008 -1.687
34 1036.707 || 0.088 -0.699 -0.209
35 1107.515 || 0.005 -1.246 -0.866
36 1178.228 || 0.983 -0.540 1.178
37 1235.420 || 0.578 -0.506 0.562
38 1280.976 || -1.300 -0.909 -2.194
39 1310.031 || -0.160 -0.569 -0.483
40 1345.706 || -1.057 1.042 -0.745
41 1397.276 || -0.579 -0.488 -0.846
42 1435.968 || 0.208 -0.036 0.263
43 1536.450 || -1.843 -0.819 1.465
44 1548.208 || 0.038 0.421 0.188
45 1603.750 || -0.635 -1.690 -1.822
46 1618.033 || 0.905 1.456 1.942
47 1646.010 || -0.046 0.946 0.452
48 3131.668 || -0.084 -0.313 -0.355
49 3139.956 || 0.133 0.424 0.438
50 3153.145 || 0.263 0.395 0.550
51 3606.862 || -1.114 -0.679 -1.772
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -36.320 || 0.000559 0.013 0.545 0.109
2 -0.000 || 0.002313 0.053 2.255 0.452
3 0.000 || 0.002375 0.055 2.316 0.465
4 0.000 || 0.000629 0.015 0.613 0.123
5 0.000 || 0.000822 0.019 0.802 0.161
6 0.000 || 0.002245 0.052 2.188 0.439
7 0.000 || 0.000236 0.005 0.230 0.046
8 81.449 || 0.001348 0.031 1.315 0.264
9 85.219 || 0.005182 0.120 5.052 1.014
10 139.206 || 0.000457 0.011 0.446 0.089
11 141.311 || 0.004616 0.107 4.500 0.903
12 219.940 || 0.002412 0.056 2.352 0.472
13 227.124 || 0.002685 0.062 2.618 0.525
14 304.084 || 0.001112 0.026 1.084 0.217
15 334.976 || 0.042499 0.980 41.430 8.314
16 361.555 || 0.029254 0.675 28.519 5.723
17 370.069 || 0.071185 1.642 69.395 13.926
18 434.403 || 0.001647 0.038 1.605 0.322
19 471.495 || 0.007555 0.174 7.365 1.478
20 523.656 || 0.018163 0.419 17.706 3.553
21 552.723 || 0.002531 0.058 2.467 0.495
22 566.902 || 0.002147 0.050 2.093 0.420
23 622.259 || 0.022273 0.514 21.713 4.357
24 624.774 || 0.004465 0.103 4.353 0.873
25 679.618 || 0.005131 0.118 5.002 1.004
26 719.011 || 0.000445 0.010 0.434 0.087
27 737.610 || 0.119799 2.764 116.786 23.436
28 806.752 || 0.015571 0.359 15.180 3.046
29 812.893 || 0.021696 0.501 21.150 4.244
30 861.412 || 0.035561 0.820 34.667 6.957
31 874.400 || 0.018473 0.426 18.008 3.614
32 948.266 || 0.003149 0.073 3.070 0.616
33 968.753 || 0.195975 4.521 191.046 38.338
34 1036.707 || 0.023410 0.540 22.822 4.580
35 1107.515 || 0.099777 2.302 97.267 19.519
36 1178.228 || 0.114689 2.646 111.805 22.437
37 1235.420 || 0.039244 0.905 38.257 7.677
38 1280.976 || 0.317567 7.327 309.580 62.125
39 1310.031 || 0.025219 0.582 24.584 4.933
40 1345.706 || 0.119592 2.759 116.584 23.396
41 1397.276 || 0.055925 1.290 54.519 10.941
42 1435.968 || 0.004950 0.114 4.825 0.968
43 1536.450 || 0.269312 6.213 262.539 52.685
44 1548.208 || 0.009292 0.214 9.058 1.818
45 1603.750 || 0.285115 6.578 277.944 55.777
46 1618.033 || 0.290850 6.710 283.535 56.899
47 1646.010 || 0.047730 1.101 46.530 9.337
48 3131.668 || 0.010035 0.232 9.783 1.963
49 3139.956 || 0.016882 0.389 16.458 3.303
50 3153.145 || 0.022871 0.528 22.296 4.474
51 3606.862 || 0.210012 4.845 204.730 41.084
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -36.32 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.140 angstroms ; The Raw step for this mode is:
1 O 8.0000 -0.01202727 -0.00670083 0.01138194
2 N 7.0000 -0.00586432 -0.00304793 0.00523570
3 O 8.0000 -0.00230638 -0.00306530 0.00123485
4 H 1.0000 -0.00698223 -0.00646473 0.00584087
5 C 6.0000 -0.00217138 -0.00023195 0.00192076
6 C 6.0000 0.00834538 0.00424565 -0.00582144
7 C 6.0000 0.01453838 0.00694551 -0.01048984
8 C 6.0000 0.01243756 0.00695685 -0.00772757
9 C 6.0000 -0.00128295 0.00136232 0.00188902
10 C 6.0000 -0.01008675 -0.00258294 0.00872682
11 N 7.0000 -0.00434856 -0.00202856 0.00158412
12 O 8.0000 0.00165733 0.06651179 0.05420403
13 O 8.0000 -0.01032745 -0.07394592 -0.05354890
14 O 8.0000 0.01550182 0.00909369 -0.01063787
15 H 1.0000 0.01072842 0.00501674 -0.00792820
16 H 1.0000 0.02047217 0.00982787 -0.01638609
17 H 1.0000 -0.02258934 -0.00797817 0.01886790
Geometry after 100.0% step for mode 1; Step length = 0.140 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.140
1 O 8.0000 -1.21005209 -1.68995241 -2.51932960
2 N 7.0000 -1.37701664 -0.53711303 -2.11362236
3 O 8.0000 -2.27340074 0.27842961 -2.85272715
4 H 1.0000 -2.54901190 -0.34844546 -3.55484759
5 C 6.0000 -0.81378648 0.06522637 -1.04252536
6 C 6.0000 -1.10700355 1.42797300 -0.70105151
7 C 6.0000 -0.51694420 1.99335954 0.38511031
8 C 6.0000 0.42554110 1.26930245 1.24532487
9 C 6.0000 0.67307175 -0.13037458 0.82435774
10 C 6.0000 0.09103239 -0.71332250 -0.25121575
11 N 7.0000 1.61594986 -0.90407468 1.64976780
12 O 8.0000 2.81456338 -0.72353770 1.41915092
13 O 8.0000 1.12860866 -1.64360914 2.50949232
14 O 8.0000 0.96217534 1.76859739 2.23800250
15 H 1.0000 -1.80155230 1.99094799 -1.32041609
16 H 1.0000 -0.72362128 3.02513468 0.66777185
17 H 1.0000 0.28862494 -1.74745084 -0.53009055
Geometry after -100.0% step for mode 1; Step length = 0.140 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.140
1 O 8.0000 -1.18599754 -1.67655075 -2.54209348
2 N 7.0000 -1.36528800 -0.53101717 -2.12409376
3 O 8.0000 -2.26878799 0.28456021 -2.85519684
4 H 1.0000 -2.53504744 -0.33551600 -3.56652933
5 C 6.0000 -0.80944372 0.06569028 -1.04636687
6 C 6.0000 -1.12369431 1.41948169 -0.68940862
7 C 6.0000 -0.54602096 1.97946852 0.40608999
8 C 6.0000 0.40066598 1.25538874 1.26078001
9 C 6.0000 0.67563766 -0.13309923 0.82057971
10 C 6.0000 0.11120588 -0.70815661 -0.26866939
11 N 7.0000 1.62464698 -0.90001756 1.64659956
12 O 8.0000 2.81124873 -0.85656127 1.31074287
13 O 8.0000 1.14926356 -1.49571730 2.61659013
14 O 8.0000 0.93117170 1.75041000 2.25927824
15 H 1.0000 -1.82300913 1.98091452 -1.30455969
16 H 1.0000 -0.76456562 3.00547894 0.70054403
17 H 1.0000 0.33380362 -1.73149450 -0.56782635
Geometry after 50.0% step for mode 1; Step length = 0.070 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.070
1 O 8.0000 -1.20403845 -1.68660200 -2.52502057
2 N 7.0000 -1.37408448 -0.53558906 -2.11624021
3 O 8.0000 -2.27224756 0.27996226 -2.85334458
4 H 1.0000 -2.54552078 -0.34521309 -3.55776802
5 C 6.0000 -0.81270079 0.06534235 -1.04348574
6 C 6.0000 -1.11117624 1.42585017 -0.69814079
7 C 6.0000 -0.52421339 1.98988679 0.39035523
8 C 6.0000 0.41932232 1.26582402 1.24918866
9 C 6.0000 0.67371323 -0.13105575 0.82341324
10 C 6.0000 0.09607576 -0.71203102 -0.25557916
11 N 7.0000 1.61812414 -0.90306040 1.64897574
12 O 8.0000 2.81373472 -0.75679359 1.39204891
13 O 8.0000 1.13377239 -1.60663618 2.53626678
14 O 8.0000 0.95442443 1.76405054 2.24332143
15 H 1.0000 -1.80691651 1.98843962 -1.31645199
16 H 1.0000 -0.73385736 3.02022075 0.67596490
17 H 1.0000 0.29991961 -1.74346175 -0.53952450
Geometry after -50.0% step for mode 1; Step length = 0.070 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.070
1 O 8.0000 -1.19201117 -1.67990117 -2.53640251
2 N 7.0000 -1.36822016 -0.53254114 -2.12147591
3 O 8.0000 -2.26994118 0.28302756 -2.85457942
4 H 1.0000 -2.53853855 -0.33874836 -3.56360889
5 C 6.0000 -0.81052941 0.06557430 -1.04540650
6 C 6.0000 -1.11952162 1.42160452 -0.69231934
7 C 6.0000 -0.53875177 1.98294127 0.40084507
8 C 6.0000 0.40688476 1.25886717 1.25691622
9 C 6.0000 0.67499618 -0.13241807 0.82152422
10 C 6.0000 0.10616250 -0.70944808 -0.26430598
11 N 7.0000 1.62247270 -0.90103184 1.64739162
12 O 8.0000 2.81207739 -0.82330538 1.33784488
13 O 8.0000 1.14409984 -1.53269026 2.58981568
14 O 8.0000 0.93892261 1.75495685 2.25395931
15 H 1.0000 -1.81764492 1.98342288 -1.30852379
16 H 1.0000 -0.75432954 3.01039287 0.69235099
17 H 1.0000 0.32250895 -1.73548358 -0.55839240
Geometry after 143.1% step for mode 1; Step length = 0.201 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 O 8.0000 -1.21523890 -1.69284217 -2.51442109
2 N 7.0000 -1.37954566 -0.53842746 -2.11136444
3 O 8.0000 -2.27439538 0.27710768 -2.85219462
4 H 1.0000 -2.55202302 -0.35123340 -3.55232868
5 C 6.0000 -0.81472289 0.06512634 -1.04169702
6 C 6.0000 -1.10340457 1.42980396 -0.70356204
7 C 6.0000 -0.51067445 1.99635483 0.38058651
8 C 6.0000 0.43090486 1.27230262 1.24199232
9 C 6.0000 0.67251847 -0.12978708 0.82517239
10 C 6.0000 0.08668243 -0.71443640 -0.24745227
11 N 7.0000 1.61407452 -0.90494950 1.65045096
12 O 8.0000 2.81527811 -0.69485417 1.44252666
13 O 8.0000 1.12415490 -1.67549867 2.48639911
14 O 8.0000 0.96886058 1.77251908 2.23341487
15 H 1.0000 -1.79692562 1.99311148 -1.32383516
16 H 1.0000 -0.71479256 3.02937300 0.66070527
17 H 1.0000 0.27888318 -1.75089146 -0.52195368
Geometry after -143.1% step for mode 1; Step length = 0.201 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 O 8.0000 -1.18081072 -1.67366099 -2.54700200
2 N 7.0000 -1.36275898 -0.52970274 -2.12635168
3 O 8.0000 -2.26779336 0.28588213 -2.85572938
4 H 1.0000 -2.53203632 -0.33272805 -3.56904823
5 C 6.0000 -0.80850730 0.06579031 -1.04719521
6 C 6.0000 -1.12729329 1.41765074 -0.68689810
7 C 6.0000 -0.55229071 1.97647323 0.41061379
8 C 6.0000 0.39530222 1.25238857 1.26411256
9 C 6.0000 0.67619094 -0.13368674 0.81976507
10 C 6.0000 0.11555583 -0.70704270 -0.27243287
11 N 7.0000 1.62652232 -0.89914274 1.64591640
12 O 8.0000 2.81053400 -0.88524479 1.28736713
13 O 8.0000 1.15371732 -1.46382777 2.63968335
14 O 8.0000 0.92448646 1.74648831 2.26386587
15 H 1.0000 -1.82763581 1.97875102 -1.30114061
16 H 1.0000 -0.77339434 3.00124062 0.70761061
17 H 1.0000 0.34354538 -1.72805388 -0.57596322
Geometry after 71.6% step for mode 1; Step length = 0.100 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 O 8.0000 -1.20663186 -1.68804688 -2.52256632
2 N 7.0000 -1.37534899 -0.53624628 -2.11511125
3 O 8.0000 -2.27274487 0.27930130 -2.85307831
4 H 1.0000 -2.54702634 -0.34660707 -3.55650857
5 C 6.0000 -0.81316900 0.06529233 -1.04307157
6 C 6.0000 -1.10937675 1.42676565 -0.69939605
7 C 6.0000 -0.52107851 1.99138443 0.38809333
8 C 6.0000 0.42200420 1.26732411 1.24752238
9 C 6.0000 0.67343659 -0.13076199 0.82382056
10 C 6.0000 0.09390078 -0.71258798 -0.25369742
11 N 7.0000 1.61718647 -0.90349781 1.64931732
12 O 8.0000 2.81409208 -0.74245183 1.40373678
13 O 8.0000 1.13154551 -1.62258094 2.52472017
14 O 8.0000 0.95776705 1.76601139 2.24102762
15 H 1.0000 -1.80460317 1.98952137 -1.31816153
16 H 1.0000 -0.72944300 3.02233991 0.67243161
17 H 1.0000 0.29504873 -1.74518206 -0.53545607
Geometry after -71.6% step for mode 1; Step length = 0.100 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 O 8.0000 -1.18941776 -1.67845628 -2.53885677
2 N 7.0000 -1.36695565 -0.53188392 -2.12260487
3 O 8.0000 -2.26944386 0.28368852 -2.85484569
4 H 1.0000 -2.53703299 -0.33735439 -3.56486835
5 C 6.0000 -0.81006120 0.06562432 -1.04582066
6 C 6.0000 -1.12132111 1.42068904 -0.69106408
7 C 6.0000 -0.54188664 1.98144363 0.40310697
8 C 6.0000 0.40420288 1.25736708 1.25858250
9 C 6.0000 0.67527282 -0.13271182 0.82111690
10 C 6.0000 0.10833748 -0.70889113 -0.26618772
11 N 7.0000 1.62341037 -0.90059443 1.64705004
12 O 8.0000 2.81172003 -0.83764714 1.32615701
13 O 8.0000 1.14632672 -1.51674549 2.60136229
14 O 8.0000 0.93557999 1.75299600 2.25625312
15 H 1.0000 -1.81995826 1.98234114 -1.30681425
16 H 1.0000 -0.75874390 3.00827371 0.69588427
17 H 1.0000 0.32737983 -1.73376327 -0.56246084
vib:animation F
Task times cpu: 29566.1s wall: 29665.5s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
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 7.000 2.126
3 8.000 1.576
4 1.000 1.172
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 6.000 1.635
10 6.000 1.635
11 7.000 2.126
12 8.000 1.576
13 8.000 1.576
14 8.000 1.576
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.26393862 -3.18088426 -4.78235137 1.576
2 -2.59110217 -1.00923670 -4.00406115 2.126
3 -4.29174605 0.53194824 -5.39320616 1.576
4 -4.80373953 -0.64624987 -6.72872552 1.172
5 -1.53373014 0.12369830 -1.97371697 1.635
6 -2.10770386 2.69045456 -1.31379433 1.635
7 -1.00435644 3.75377822 0.74757588 1.635
8 0.78065250 2.38548728 2.36792576 1.635
9 1.27434561 -0.24894666 1.55424053 1.635
10 0.19108745 -1.34310300 -0.49122024 1.635
11 3.06192003 -1.70462000 3.11461554 2.126
12 5.31562168 -1.49297704 2.57937562 1.576
13 2.15227717 -2.96623338 4.84344562 1.576
14 1.78895355 3.32497986 4.24931415 1.576
15 -3.42471397 3.75286590 -2.48024247 1.172
16 -1.40613273 5.69810364 1.29287104 1.172
17 0.58810972 -3.28712671 -1.03738105 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 63, 0 ) 0
2 ( 61, 0 ) 0
3 ( 55, 0 ) 0
4 ( 56, 0 ) 0
5 ( 15, 0 ) 0
6 ( 44, 0 ) 0
7 ( 46, 0 ) 0
8 ( 32, 0 ) 0
9 ( 17, 0 ) 0
10 ( 33, 0 ) 0
11 ( 61, 0 ) 0
12 ( 64, 0 ) 0
13 ( 64, 0 ) 0
14 ( 79, 0 ) 0
15 ( 60, 0 ) 0
16 ( 70, 0 ) 0
17 ( 60, 0 ) 0
number of -cosmo- surface points = 880
molecular surface = 177.251 angstrom**2
molecular volume = 98.078 angstrom**3
G(cav/disp) = 1.746 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 417
number of shells: 167
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 19.0 434
H 0.35 45 17.0 434
C 0.70 49 17.0 434
Grid pruning is: on
Number of quadrature shells: 817
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.36513E-07
Largest S eigenvalue : 8.31733E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
7.37D-07 2.07D-06 2.53D-06 8.32D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=C6H4N2O5 charge=0 mult=1
Time after variat. SCF: 33762.0
Time prior to 1st pass: 33762.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246094
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -715.9452151659 -1.49D+03 6.88D-07 1.31D-08 33798.1
d= 0,ls=0.0,diis 2 -715.9452151449 2.11D-08 6.56D-07 1.75D-07 33833.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62242542
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -715.9701122951 -2.49D-02 2.08D-03 1.76D-02 33876.6
d= 0,ls=0.0,diis 2 -715.9667993679 3.31D-03 4.30D-04 8.95D-02 33919.4
d= 0,ls=0.0,diis 3 -715.9770807134 -1.03D-02 2.78D-04 2.46D-03 33962.3
d= 0,ls=0.0,diis 4 -715.9763320554 7.49D-04 1.82D-04 8.16D-03 34004.9
d= 0,ls=0.0,diis 5 -715.9772939736 -9.62D-04 5.49D-05 8.12D-04 34048.0
d= 0,ls=0.0,diis 6 -715.9773693641 -7.54D-05 2.38D-05 1.95D-04 34090.8
d= 0,ls=0.0,diis 7 -715.9773858812 -1.65D-05 9.31D-06 2.50D-05 34133.5
d= 0,ls=0.0,diis 8 -715.9773881369 -2.26D-06 2.52D-06 1.56D-06 34175.9
d= 0,ls=0.0,diis 9 -715.9773882828 -1.46D-07 9.39D-07 3.88D-07 34218.6
Total DFT energy = -715.977388282806
One electron energy = -2505.006532756266
Coulomb energy = 1109.285913165587
Exchange-Corr. energy = -89.830833121493
Nuclear repulsion energy = 770.332501620162
COSMO energy = -0.758437190796
Numeric. integr. density = 93.999983853692
Total iterative time = 456.5s
COSMO solvation results
-----------------------
gas phase energy = -715.945215144871
sol phase energy = -715.977388282806
(electrostatic) solvation energy = 0.032173137935 ( 20.19 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.884972D+01
MO Center= -2.3D+00, 2.8D-01, -2.9D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.553289 3 O s 60 0.461768 3 O s
111 -0.080733 5 C s 72 -0.060575 3 O s
169 0.050392 7 C s 68 0.047823 3 O s
43 0.042307 2 N s 227 0.025416 9 C s
Vector 2 Occ=2.000000D+00 E=-1.882418D+01
MO Center= 1.1D+00, -1.6D+00, 2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.553243 13 O s 331 0.461882 13 O s
343 -0.048997 13 O s 339 0.047811 13 O s
227 0.039142 9 C s 111 -0.028378 5 C s
Vector 3 Occ=2.000000D+00 E=-1.882407D+01
MO Center= 2.8D+00, -7.9D-01, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.553243 12 O s 302 0.461881 12 O s
314 -0.049148 12 O s 310 0.047848 12 O s
227 0.039541 9 C s 111 -0.026619 5 C s
Vector 4 Occ=2.000000D+00 E=-1.882133D+01
MO Center= -1.2D+00, -1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.553269 1 O s 2 0.461804 1 O s
14 -0.065748 1 O s 43 0.059116 2 N s
10 0.051884 1 O s 111 -0.048594 5 C s
227 0.038642 9 C s 45 -0.028599 2 N py
Vector 5 Occ=2.000000D+00 E=-1.875849D+01
MO Center= 9.5D-01, 1.8D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.553261 14 O s 360 0.461862 14 O s
368 0.054559 14 O s 223 -0.035781 9 C s
165 -0.028046 7 C s
Vector 6 Occ=2.000000D+00 E=-1.424249D+01
MO Center= 1.6D+00, -9.0D-01, 1.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559851 11 N s 273 0.455917 11 N s
281 0.053321 11 N s 277 0.028135 11 N s
Vector 7 Occ=2.000000D+00 E=-1.422523D+01
MO Center= -1.4D+00, -5.3D-01, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559859 2 N s 31 0.455867 2 N s
39 0.064088 2 N s 111 0.063157 5 C s
169 -0.036036 7 C s 35 0.025632 2 N s
Vector 8 Occ=2.000000D+00 E=-9.994361D+00
MO Center= 4.1D-01, 1.3D+00, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565844 8 C s 186 0.450807 8 C s
194 0.064891 8 C s 190 0.035919 8 C s
111 0.028898 5 C s 169 -0.025230 7 C s
Vector 9 Occ=2.000000D+00 E=-9.979257D+00
MO Center= -8.1D-01, 6.5D-02, -1.0D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565872 5 C s 99 0.450384 5 C s
107 0.075867 5 C s 103 0.032142 5 C s
126 -0.027664 5 C dzz 43 -0.027516 2 N s
124 -0.026328 5 C dyy 121 -0.025402 5 C dxx
Vector 10 Occ=2.000000D+00 E=-9.969341D+00
MO Center= 6.7D-01, -1.3D-01, 8.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.565798 9 C s 215 0.450441 9 C s
223 0.078432 9 C s 111 0.049954 5 C s
219 0.034537 9 C s 285 -0.028198 11 N s
237 -0.025841 9 C dxx
Vector 11 Occ=2.000000D+00 E=-9.943687D+00
MO Center= 1.0D-01, -7.1D-01, -2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.565769 10 C s 244 0.450464 10 C s
111 0.075835 5 C s 169 -0.072158 7 C s
248 0.046548 10 C s 165 0.031809 7 C s
252 0.031065 10 C s
Vector 12 Occ=2.000000D+00 E=-9.930435D+00
MO Center= -1.1D+00, 1.4D+00, -6.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565693 6 C s 128 0.450561 6 C s
132 0.046069 6 C s 227 -0.044162 9 C s
111 0.043212 5 C s 136 0.035230 6 C s
223 0.026209 9 C s
Vector 13 Occ=2.000000D+00 E=-9.915383D+00
MO Center= -5.3D-01, 2.0D+00, 4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565667 7 C s 157 0.450671 7 C s
165 0.053674 7 C s 111 0.040179 5 C s
161 0.039580 7 C s 169 -0.032926 7 C s
252 0.027693 10 C s
Vector 14 Occ=2.000000D+00 E=-1.168198D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.394873 11 N s 306 0.265296 12 O s
335 0.265823 13 O s 310 0.150777 12 O s
339 0.151350 13 O s 281 0.146097 11 N s
273 -0.138758 11 N s 285 0.120719 11 N s
272 -0.093259 11 N s 302 -0.090440 12 O s
Vector 15 Occ=2.000000D+00 E=-1.142318D+00
MO Center= -1.5D+00, -7.9D-01, -2.4D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.377307 2 N s 6 0.312376 1 O s
64 0.221636 3 O s 10 0.191337 1 O s
31 -0.129930 2 N s 68 0.122844 3 O s
39 0.118463 2 N s 2 -0.107201 1 O s
8 0.097197 1 O py 111 0.092993 5 C s
Vector 16 Occ=2.000000D+00 E=-1.008466D+00
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.360044 12 O s 335 -0.359883 13 O s
310 0.229846 12 O s 339 -0.230022 13 O s
278 0.161281 11 N px 302 -0.120628 12 O s
331 0.120591 13 O s 280 -0.115545 11 N pz
274 0.113278 11 N px 307 -0.089460 12 O px
Vector 17 Occ=2.000000D+00 E=-9.931232D-01
MO Center= -1.9D+00, -3.6D-01, -2.7D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.450399 3 O s 68 0.298898 3 O s
6 -0.284638 1 O s 10 -0.210009 1 O s
60 -0.149517 3 O s 37 0.138364 2 N py
59 -0.097931 3 O s 2 0.096957 1 O s
33 0.093940 2 N py 88 0.073901 4 H s
Vector 18 Occ=2.000000D+00 E=-9.711928D-01
MO Center= 7.8D-01, 1.6D+00, 1.9D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.466095 14 O s 368 0.346158 14 O s
190 0.213559 8 C s 360 -0.160516 14 O s
194 0.125553 8 C s 359 -0.105375 14 O s
186 -0.096724 8 C s 367 -0.090457 14 O pz
252 0.083391 10 C s 223 -0.081130 9 C s
Vector 19 Occ=2.000000D+00 E=-8.486930D-01
MO Center= -8.2D-01, -7.8D-02, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.323290 5 C s 35 0.182270 2 N s
248 0.177448 10 C s 6 -0.166179 1 O s
132 0.149795 6 C s 10 -0.129533 1 O s
219 0.127447 9 C s 64 -0.117986 3 O s
99 -0.116496 5 C s 38 0.113960 2 N pz
Vector 20 Occ=2.000000D+00 E=-7.922620D-01
MO Center= 2.2D-01, -2.5D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.315029 9 C s 35 -0.171916 2 N s
248 0.163720 10 C s 285 -0.147669 11 N s
6 0.117673 1 O s 215 -0.113736 9 C s
223 0.113693 9 C s 39 -0.112176 2 N s
277 0.109401 11 N s 306 -0.107581 12 O s
Vector 21 Occ=2.000000D+00 E=-7.415845D-01
MO Center= -3.1D-01, 8.6D-01, 6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.294072 7 C s 132 0.272319 6 C s
35 -0.129522 2 N s 285 0.123117 11 N s
219 -0.119600 9 C s 277 -0.115002 11 N s
165 0.114174 7 C s 157 -0.106800 7 C s
111 -0.101045 5 C s 128 -0.100248 6 C s
Vector 22 Occ=2.000000D+00 E=-6.837547D-01
MO Center= 5.8D-02, -2.3D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.321355 10 C s 111 -0.185086 5 C s
277 -0.179890 11 N s 35 -0.148527 2 N s
252 0.124686 10 C s 161 -0.121742 7 C s
306 0.121113 12 O s 335 0.119428 13 O s
132 -0.117576 6 C s 244 -0.112542 10 C s
Vector 23 Occ=2.000000D+00 E=-6.317931D-01
MO Center= -1.8D-01, 6.1D-01, 9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.264599 8 C s 132 -0.236204 6 C s
35 0.163332 2 N s 277 -0.158963 11 N s
364 -0.142940 14 O s 103 -0.134985 5 C s
368 -0.126867 14 O s 136 -0.115313 6 C s
10 -0.111167 1 O s 6 -0.110138 1 O s
Vector 24 Occ=2.000000D+00 E=-5.869172D-01
MO Center= -9.7D-01, -3.5D-02, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.288682 5 C s 169 -0.196571 7 C s
38 -0.161787 2 N pz 67 0.156914 3 O pz
36 -0.145375 2 N px 65 0.133491 3 O px
132 0.122583 6 C s 277 -0.119415 11 N s
190 -0.115334 8 C s 34 -0.107900 2 N pz
Vector 25 Occ=2.000000D+00 E=-5.776401D-01
MO Center= 1.6D-01, 4.0D-01, 4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.223010 7 C s 169 -0.188751 7 C s
248 0.170845 10 C s 111 0.168624 5 C s
192 0.131381 8 C py 103 -0.128697 5 C s
221 -0.128252 9 C py 190 -0.123110 8 C s
219 -0.117692 9 C s 10 -0.100686 1 O s
Vector 26 Occ=2.000000D+00 E=-5.448744D-01
MO Center= 1.1D+00, -7.2D-01, 1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.225263 9 C s 285 -0.212414 11 N s
306 0.210775 12 O s 335 0.210637 13 O s
310 0.208626 12 O s 339 0.208195 13 O s
277 -0.200724 11 N s 230 0.138675 9 C pz
307 0.129774 12 O px 280 -0.126046 11 N pz
Vector 27 Occ=2.000000D+00 E=-5.235374D-01
MO Center= -7.2D-01, -8.9D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.296470 1 O s 6 0.268774 1 O s
111 -0.239041 5 C s 227 0.213633 9 C s
8 -0.206581 1 O py 37 0.158162 2 N py
4 -0.145794 1 O py 35 -0.143738 2 N s
12 -0.131529 1 O py 279 -0.112518 11 N py
Vector 28 Occ=2.000000D+00 E=-5.062698D-01
MO Center= 5.4D-01, -7.0D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.211095 11 N py 280 0.151742 11 N pz
275 0.138725 11 N py 10 0.133698 1 O s
283 0.128177 11 N py 308 0.116642 12 O py
337 0.112286 13 O py 6 0.111647 1 O s
8 -0.106241 1 O py 248 0.101886 10 C s
Vector 29 Occ=2.000000D+00 E=-4.994867D-01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.239521 12 O s 339 -0.239914 13 O s
307 0.221051 12 O px 306 0.207496 12 O s
335 -0.207860 13 O s 278 -0.188818 11 N px
338 -0.175940 13 O pz 303 0.154620 12 O px
311 0.146619 12 O px 280 0.133409 11 N pz
Vector 30 Occ=2.000000D+00 E=-4.954179D-01
MO Center= -1.2D+00, -6.5D-01, -2.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248498 2 N px 38 -0.187099 2 N pz
32 0.161436 2 N px 40 0.160968 2 N px
7 0.143362 1 O px 34 -0.121500 2 N pz
42 -0.121392 2 N pz 9 -0.108061 1 O pz
11 0.105985 1 O px 37 0.105025 2 N py
Vector 31 Occ=2.000000D+00 E=-4.870144D-01
MO Center= -2.3D-01, 3.5D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.319842 7 C s 111 -0.188001 5 C s
227 -0.177300 9 C s 103 -0.172846 5 C s
230 -0.153096 9 C pz 200 -0.147129 8 C py
134 0.130936 6 C py 285 0.129718 11 N s
219 0.126359 9 C s 389 0.120939 15 H s
Vector 32 Occ=2.000000D+00 E=-4.490166D-01
MO Center= 3.1D-01, 2.4D-01, 5.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.177745 14 O s 190 0.166942 8 C s
364 -0.159241 14 O s 251 -0.150124 10 C pz
367 -0.125859 14 O pz 409 0.118626 17 H s
250 -0.117891 10 C py 219 -0.115920 9 C s
222 0.113992 9 C pz 247 -0.107429 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.438321D-01
MO Center= -1.4D-01, 7.4D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.149248 6 C pz 192 -0.144089 8 C py
164 -0.136647 7 C pz 105 -0.119305 5 C py
227 -0.117682 9 C s 364 0.113838 14 O s
131 0.106827 6 C pz 368 0.105256 14 O s
367 0.102750 14 O pz 109 -0.100729 5 C py
Vector 34 Occ=2.000000D+00 E=-4.287124D-01
MO Center= -1.8D+00, 2.7D-02, -2.4D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.268832 3 O py 68 0.262575 3 O s
111 -0.235892 5 C s 169 0.224987 7 C s
64 0.202241 3 O s 70 0.202255 3 O py
62 0.187813 3 O py 89 -0.164047 4 H s
67 0.151757 3 O pz 37 -0.120040 2 N py
Vector 35 Occ=2.000000D+00 E=-4.109792D-01
MO Center= -2.4D-01, 8.4D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.200493 7 C py 250 0.187722 10 C py
399 0.153437 16 H s 409 -0.147661 17 H s
159 0.140400 7 C py 246 0.129864 10 C py
398 0.115989 16 H s 408 -0.110773 17 H s
167 0.098662 7 C py 103 0.094016 5 C s
Vector 36 Occ=2.000000D+00 E=-3.950094D-01
MO Center= 4.2D-01, 1.0D+00, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.179777 8 C px 365 0.169462 14 O px
369 0.144043 14 O px 193 -0.138066 8 C pz
367 -0.121719 14 O pz 187 0.115431 8 C px
361 0.115860 14 O px 220 0.108960 9 C px
371 -0.104809 14 O pz 195 0.092263 8 C px
Vector 37 Occ=2.000000D+00 E=-3.847766D-01
MO Center= 5.4D-02, 1.3D+00, 8.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.202349 14 O pz 368 0.162421 14 O s
193 -0.153748 8 C pz 135 -0.144199 6 C pz
363 0.144174 14 O pz 371 0.143956 14 O pz
164 0.118435 7 C pz 364 0.116735 14 O s
389 0.114777 15 H s 133 -0.113401 6 C px
Vector 38 Occ=2.000000D+00 E=-3.570914D-01
MO Center= -5.0D-01, 1.2D+00, 1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.224746 7 C s 134 -0.167789 6 C py
105 0.156036 5 C py 163 0.151376 7 C py
227 -0.146289 9 C s 399 0.144409 16 H s
200 -0.122585 8 C py 130 -0.118535 6 C py
398 0.118822 16 H s 389 -0.116761 15 H s
Vector 39 Occ=2.000000D+00 E=-3.339609D-01
MO Center= -4.4D-02, 3.7D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.157862 14 O px 104 -0.141265 5 C px
369 0.137574 14 O px 249 -0.130804 10 C px
367 -0.117445 14 O pz 361 0.107960 14 O px
65 0.107231 3 O px 106 0.106238 5 C pz
371 -0.102975 14 O pz 251 0.098928 10 C pz
Vector 40 Occ=2.000000D+00 E=-3.242346D-01
MO Center= -1.8D+00, -3.3D-01, -2.6D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.273629 3 O px 69 0.245906 3 O px
67 -0.206652 3 O pz 7 -0.193678 1 O px
61 0.186984 3 O px 71 -0.185665 3 O pz
11 -0.168096 1 O px 9 0.147417 1 O pz
63 -0.141216 3 O pz 3 -0.132436 1 O px
Vector 41 Occ=2.000000D+00 E=-3.174544D-01
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.251473 12 O py 337 -0.244550 13 O py
312 0.218180 12 O py 341 -0.211555 13 O py
338 -0.192175 13 O pz 309 0.184700 12 O pz
304 0.171796 12 O py 342 -0.169348 13 O pz
333 -0.166909 13 O py 313 0.161023 12 O pz
Vector 42 Occ=2.000000D+00 E=-3.036685D-01
MO Center= 9.9D-01, -4.2D-01, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.250542 13 O px 340 0.218182 13 O px
309 -0.186239 12 O pz 332 0.174525 13 O px
313 -0.163597 12 O pz 308 0.160803 12 O py
312 0.142726 12 O py 305 -0.129608 12 O pz
304 0.111337 12 O py 133 -0.106645 6 C px
Vector 43 Occ=2.000000D+00 E=-2.972908D-01
MO Center= -1.1D+00, -1.2D+00, -2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.286221 1 O pz 13 0.261294 1 O pz
7 0.247726 1 O px 11 0.230160 1 O px
5 0.197652 1 O pz 3 0.172180 1 O px
66 -0.170184 3 O py 43 -0.165056 2 N s
70 -0.145802 3 O py 169 -0.140104 7 C s
Vector 44 Occ=2.000000D+00 E=-2.950253D-01
MO Center= 1.5D+00, -9.3D-01, 1.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -0.245196 9 C s 111 0.224967 5 C s
336 -0.192981 13 O px 340 -0.187743 13 O px
309 -0.174018 12 O pz 313 -0.165714 12 O pz
308 0.150504 12 O py 307 -0.148966 12 O px
312 0.141860 12 O py 332 -0.133881 13 O px
Vector 45 Occ=2.000000D+00 E=-2.615726D-01
MO Center= 3.4D-01, 1.6D-01, 5.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.177227 13 O px 340 0.160571 13 O px
309 -0.150539 12 O pz 249 -0.148225 10 C px
133 0.142571 6 C px 162 0.138550 7 C px
313 -0.137372 12 O pz 220 -0.122369 9 C px
332 0.121337 13 O px 253 -0.114271 10 C px
Vector 46 Occ=2.000000D+00 E=-2.404669D-01
MO Center= 7.2D-01, 1.5D+00, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.324303 14 O py 370 0.312401 14 O py
227 0.258845 9 C s 169 -0.233594 7 C s
362 0.226139 14 O py 196 -0.191545 8 C py
365 -0.184048 14 O px 369 -0.179630 14 O px
285 -0.165120 11 N s 200 0.150046 8 C py
Vector 47 Occ=2.000000D+00 E=-2.308786D-01
MO Center= -3.2D-01, 2.2D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.156371 1 O px 11 0.151679 1 O px
365 -0.150463 14 O px 369 -0.139869 14 O px
104 -0.139130 5 C px 220 0.118820 9 C px
9 -0.118071 1 O pz 162 0.118017 7 C px
13 -0.114626 1 O pz 108 -0.113814 5 C px
Vector 48 Occ=0.000000D+00 E=-1.549139D-01
MO Center= -6.0D-01, -1.2D-02, -8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.223561 2 N px 36 0.219464 2 N px
11 -0.169215 1 O px 42 -0.169419 2 N pz
38 -0.166262 2 N pz 7 -0.158578 1 O px
32 0.144708 2 N px 369 -0.130372 14 O px
365 -0.129517 14 O px 13 0.128113 1 O pz
Vector 49 Occ=0.000000D+00 E=-1.438533D-01
MO Center= 1.8D+00, -9.9D-01, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.349552 9 C s 283 0.311113 11 N py
169 -0.308907 7 C s 279 0.288704 11 N py
284 0.245845 11 N pz 200 0.236984 8 C py
280 0.227398 11 N pz 312 -0.223848 12 O py
341 -0.223218 13 O py 308 -0.205620 12 O py
Vector 50 Occ=0.000000D+00 E=-7.102539D-02
MO Center= -1.8D-01, 6.1D-01, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.234130 9 C px 137 0.219213 6 C px
166 -0.219446 7 C px 253 -0.219393 10 C px
257 -0.216164 10 C px 170 -0.201846 7 C px
141 0.190666 6 C px 220 0.186731 9 C px
228 0.185758 9 C px 226 -0.176152 9 C pz
Vector 51 Occ=0.000000D+00 E=-3.983135D-02
MO Center= -2.2D-01, 6.3D-01, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.389074 5 C px 195 0.308385 8 C px
108 0.289554 5 C px 114 -0.274279 5 C pz
257 -0.244747 10 C px 197 -0.225674 8 C pz
314 0.224236 12 O s 110 -0.215321 5 C pz
191 0.214056 8 C px 104 0.200826 5 C px
Vector 52 Occ=0.000000D+00 E=-3.098531D-02
MO Center= -1.8D+00, -1.2D-01, -2.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.143296 5 C s 169 -1.880068 7 C s
227 -1.512085 9 C s 142 1.213917 6 C py
411 -1.157500 17 H s 258 -1.099353 10 C py
391 -1.070472 15 H s 172 0.879066 7 C pz
113 0.779061 5 C py 257 0.764240 10 C px
Vector 53 Occ=0.000000D+00 E=-6.107683D-03
MO Center= 2.2D-01, 4.5D-01, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.902997 5 C s 169 -3.811126 7 C s
229 3.229096 9 C py 258 -3.117810 10 C py
171 2.843162 7 C py 285 2.833699 11 N s
401 -2.338552 16 H s 228 -2.168442 9 C px
411 -2.124302 17 H s 113 2.012996 5 C py
Vector 54 Occ=0.000000D+00 E= 3.669659D-03
MO Center= -1.5D+00, -7.0D-01, -2.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -2.918518 5 C s 43 2.766008 2 N s
169 2.435557 7 C s 72 -1.423620 3 O s
229 -1.118686 9 C py 411 1.110049 17 H s
45 1.063695 2 N py 91 -1.003222 4 H s
114 0.981306 5 C pz 257 -0.984298 10 C px
Vector 55 Occ=0.000000D+00 E= 5.762757D-03
MO Center= -6.6D-01, 9.7D-01, -3.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.301999 9 C s 411 -3.171165 17 H s
258 -2.406561 10 C py 401 2.290020 16 H s
169 -2.270739 7 C s 111 -2.205918 5 C s
391 1.989310 15 H s 172 -1.855529 7 C pz
200 1.723841 8 C py 142 -1.627649 6 C py
Vector 56 Occ=0.000000D+00 E= 1.978006D-02
MO Center= -1.5D-01, 6.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.128285 9 C s 111 -2.619023 5 C s
285 -2.587501 11 N s 169 2.450836 7 C s
411 -1.983304 17 H s 256 1.751710 10 C s
259 -1.175379 10 C pz 140 1.139314 6 C s
372 -1.124462 14 O s 228 1.013303 9 C px
Vector 57 Occ=0.000000D+00 E= 2.791805D-02
MO Center= -5.3D-01, 3.4D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.251191 11 N s 43 3.956625 2 N s
227 -3.279618 9 C s 114 2.693179 5 C pz
391 -2.168900 15 H s 169 1.619850 7 C s
401 1.618035 16 H s 112 1.546157 5 C px
314 -1.453008 12 O s 343 -1.447678 13 O s
Vector 58 Occ=0.000000D+00 E= 3.644646D-02
MO Center= -4.3D-01, 8.9D-01, -7.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 4.923053 15 H s 169 -4.068305 7 C s
227 3.839168 9 C s 401 -3.564256 16 H s
230 3.396478 9 C pz 171 3.147429 7 C py
141 2.461551 6 C px 111 2.433351 5 C s
228 2.348706 9 C px 411 -2.188425 17 H s
Vector 59 Occ=0.000000D+00 E= 4.152731D-02
MO Center= -4.8D-02, 3.2D-01, 9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.251426 12 O s 343 -1.245425 13 O s
228 1.033966 9 C px 286 -0.981203 11 N px
199 -0.904516 8 C px 257 -0.842104 10 C px
288 0.649226 11 N pz 201 0.634227 8 C pz
230 -0.629063 9 C pz 259 0.523426 10 C pz
Vector 60 Occ=0.000000D+00 E= 5.869098D-02
MO Center= -7.0D-02, 7.3D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.943104 12 O s 343 -0.853540 13 O s
141 0.617078 6 C px 286 -0.601598 11 N px
170 -0.568172 7 C px 257 0.555138 10 C px
143 -0.477673 6 C pz 288 0.439371 11 N pz
172 0.434668 7 C pz 259 -0.366673 10 C pz
Vector 61 Occ=0.000000D+00 E= 6.092378D-02
MO Center= -2.5D-01, 7.3D-01, 7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.358385 5 C s 169 -10.151282 7 C s
43 -5.388632 2 N s 142 4.996140 6 C py
230 4.447559 9 C pz 391 -3.973304 15 H s
228 3.872579 9 C px 285 -3.856848 11 N s
201 -3.828205 8 C pz 401 3.266806 16 H s
Vector 62 Occ=0.000000D+00 E= 6.898997D-02
MO Center= 1.0D-01, -3.6D-01, 1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.405866 7 C s 285 6.770728 11 N s
227 -5.920399 9 C s 230 -4.178843 9 C pz
200 -3.820624 8 C py 199 3.746906 8 C px
228 -2.908456 9 C px 201 2.839620 8 C pz
114 -2.374805 5 C pz 43 -2.188947 2 N s
Vector 63 Occ=0.000000D+00 E= 6.962037D-02
MO Center= 2.6D-01, 3.3D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.330730 13 O s 314 -1.995511 12 O s
286 1.448754 11 N px 288 -1.050766 11 N pz
169 -0.827743 7 C s 170 -0.754846 7 C px
315 0.729539 12 O px 257 0.702160 10 C px
285 -0.673434 11 N s 346 -0.667758 13 O pz
Vector 64 Occ=0.000000D+00 E= 8.270741D-02
MO Center= 3.1D-01, -6.2D-01, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.996363 5 C s 169 -4.382495 7 C s
228 -3.598143 9 C px 258 -3.361684 10 C py
229 3.325200 9 C py 257 3.171521 10 C px
230 -2.981249 9 C pz 227 -2.606615 9 C s
43 -2.506092 2 N s 113 2.332578 5 C py
Vector 65 Occ=0.000000D+00 E= 8.880311D-02
MO Center= -4.9D-01, 2.2D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.844786 5 C s 112 2.330783 5 C px
113 1.600083 5 C py 169 -1.462554 7 C s
227 -1.461429 9 C s 141 -1.407443 6 C px
143 1.323161 6 C pz 200 -1.324639 8 C py
170 1.236712 7 C px 258 -1.151882 10 C py
Vector 66 Occ=0.000000D+00 E= 8.917702D-02
MO Center= -3.8D-01, 9.5D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.607417 5 C s 169 -8.024198 7 C s
227 -7.166512 9 C s 172 6.165452 7 C pz
114 6.069979 5 C pz 142 5.954528 6 C py
43 5.880544 2 N s 258 -5.383213 10 C py
171 4.970120 7 C py 401 -4.535714 16 H s
Vector 67 Occ=0.000000D+00 E= 9.527678D-02
MO Center= -6.4D-01, 1.1D+00, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.885433 5 C s 169 -13.487556 7 C s
171 5.617118 7 C py 229 5.417719 9 C py
285 4.673366 11 N s 257 4.192624 10 C px
113 4.121822 5 C py 258 -3.872185 10 C py
401 -3.684241 16 H s 259 3.352907 10 C pz
Vector 68 Occ=0.000000D+00 E= 1.003903D-01
MO Center= -5.6D-01, 6.5D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.696046 9 C s 111 -20.404120 5 C s
200 12.785472 8 C py 142 -9.242437 6 C py
199 -7.639557 8 C px 230 7.490830 9 C pz
172 -7.412757 7 C pz 170 -6.595733 7 C px
285 -5.346168 11 N s 228 4.763686 9 C px
Vector 69 Occ=0.000000D+00 E= 1.054634D-01
MO Center= 6.6D-01, -1.2D-02, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -5.072370 13 O s 314 4.809025 12 O s
286 -3.787724 11 N px 288 2.841164 11 N pz
227 -2.152058 9 C s 199 1.884772 8 C px
287 -1.819054 11 N py 169 1.615044 7 C s
315 -1.325796 12 O px 141 -1.283378 6 C px
Vector 70 Occ=0.000000D+00 E= 1.082451D-01
MO Center= 6.6D-02, 1.0D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.790503 9 C s 285 -11.383323 11 N s
169 -9.296787 7 C s 200 8.593053 8 C py
230 8.606708 9 C pz 228 6.846072 9 C px
111 -6.761234 5 C s 199 -5.386314 8 C px
259 -4.604111 10 C pz 172 -3.976024 7 C pz
Vector 71 Occ=0.000000D+00 E= 1.121371D-01
MO Center= -1.2D+00, -5.6D-01, -1.9D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.899742 5 C s 169 -10.612704 7 C s
227 -7.595845 9 C s 258 -7.066767 10 C py
43 -6.703196 2 N s 411 -6.610567 17 H s
143 5.569159 6 C pz 257 5.298593 10 C px
72 3.789359 3 O s 141 3.246473 6 C px
Vector 72 Occ=0.000000D+00 E= 1.137808D-01
MO Center= -2.1D-01, 4.3D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.934796 5 C s 227 -3.966325 9 C s
199 2.768329 8 C px 259 2.509286 10 C pz
172 2.396174 7 C pz 114 -2.178274 5 C pz
314 -2.027143 12 O s 343 1.810793 13 O s
112 1.633059 5 C px 286 1.633686 11 N px
Vector 73 Occ=0.000000D+00 E= 1.179252D-01
MO Center= 9.5D-02, -1.9D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.393130 9 C s 111 -13.497496 5 C s
43 7.866798 2 N s 258 -7.569347 10 C py
142 -7.497627 6 C py 411 -6.706691 17 H s
200 6.351581 8 C py 172 -5.439630 7 C pz
259 -5.134825 10 C pz 199 -4.743120 8 C px
Vector 74 Occ=0.000000D+00 E= 1.251061D-01
MO Center= 2.5D-02, 3.2D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.692426 7 C s 228 -6.158157 9 C px
199 5.303868 8 C px 227 -4.805841 9 C s
200 -4.095722 8 C py 111 -4.012777 5 C s
286 3.940987 11 N px 314 -3.883309 12 O s
229 -3.583012 9 C py 343 3.433509 13 O s
Vector 75 Occ=0.000000D+00 E= 1.253377D-01
MO Center= -1.6D-01, 5.9D-01, -5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.872106 7 C s 200 -9.368994 8 C py
111 -8.624290 5 C s 227 -7.637313 9 C s
230 -5.433326 9 C pz 172 4.407602 7 C pz
257 -4.261750 10 C px 171 4.191782 7 C py
401 -4.188669 16 H s 199 3.547203 8 C px
Vector 76 Occ=0.000000D+00 E= 1.377059D-01
MO Center= 2.4D-01, 4.4D-01, 5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.287469 9 C s 169 -21.346776 7 C s
200 18.408785 8 C py 172 -10.072831 7 C pz
199 -9.613827 8 C px 170 -8.023629 7 C px
230 6.636260 9 C pz 229 6.151841 9 C py
111 -5.926763 5 C s 256 4.801231 10 C s
Vector 77 Occ=0.000000D+00 E= 1.427911D-01
MO Center= -1.1D+00, 2.2D+00, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.173268 7 C s 227 -22.679690 9 C s
111 -15.450035 5 C s 229 -14.858490 9 C py
200 -14.406240 8 C py 171 -13.533325 7 C py
401 10.244238 16 H s 199 9.709570 8 C px
170 9.566531 7 C px 391 -9.116834 15 H s
Vector 78 Occ=0.000000D+00 E= 1.534340D-01
MO Center= -4.7D-01, 9.3D-01, -7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.515120 5 C px 141 -5.527908 6 C px
199 -5.207726 8 C px 257 -4.481199 10 C px
228 4.117833 9 C px 172 -3.984471 7 C pz
170 3.736395 7 C px 229 3.117569 9 C py
227 3.101584 9 C s 258 -2.832732 10 C py
Vector 79 Occ=0.000000D+00 E= 1.542535D-01
MO Center= -7.1D-01, 4.7D-01, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.802569 7 C s 227 -11.998182 9 C s
391 7.484710 15 H s 229 -6.964870 9 C py
200 -6.278806 8 C py 230 -6.289982 9 C pz
111 -6.214662 5 C s 199 5.684725 8 C px
201 5.320534 8 C pz 143 4.686400 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.546028D-01
MO Center= -8.8D-02, -2.7D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.979670 5 C s 43 -17.786824 2 N s
169 -9.696481 7 C s 285 -8.930347 11 N s
114 -8.573726 5 C pz 142 7.309765 6 C py
227 -7.229532 9 C s 143 6.824255 6 C pz
14 5.596345 1 O s 259 5.199367 10 C pz
Vector 81 Occ=0.000000D+00 E= 1.626176D-01
MO Center= 2.0D-01, 1.9D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 24.574662 9 C s 169 -13.510880 7 C s
200 12.987189 8 C py 285 -10.519588 11 N s
230 9.142188 9 C pz 172 -9.031092 7 C pz
170 -8.418408 7 C px 142 -6.909421 6 C py
199 -6.764759 8 C px 111 -6.186110 5 C s
Vector 82 Occ=0.000000D+00 E= 1.735028D-01
MO Center= -3.2D-01, 8.4D-01, -1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 47.899877 5 C s 227 -27.021789 9 C s
169 -14.988357 7 C s 142 14.800989 6 C py
172 13.493033 7 C pz 43 -10.708326 2 N s
170 10.269231 7 C px 143 9.471640 6 C pz
228 8.259259 9 C px 229 -7.897400 9 C py
Vector 83 Occ=0.000000D+00 E= 1.801924D-01
MO Center= -6.6D-01, -4.1D-02, -9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -21.915250 7 C s 111 20.908032 5 C s
45 -10.000098 2 N py 171 9.498853 7 C py
113 9.394126 5 C py 229 9.387336 9 C py
14 -8.560977 1 O s 257 7.549214 10 C px
259 7.076535 10 C pz 72 6.811577 3 O s
Vector 84 Occ=0.000000D+00 E= 1.832869D-01
MO Center= -7.3D-01, -2.0D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 5.188393 7 C s 111 -3.638325 5 C s
228 3.340259 9 C px 286 -2.621512 11 N px
230 -2.546009 9 C pz 314 2.478951 12 O s
112 -2.226639 5 C px 343 -2.184127 13 O s
288 1.842289 11 N pz 113 -1.757936 5 C py
Vector 85 Occ=0.000000D+00 E= 1.860653D-01
MO Center= -8.1D-01, -5.1D-02, -9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.819514 5 C s 169 -42.198019 7 C s
142 15.479682 6 C py 227 -14.754410 9 C s
114 12.864017 5 C pz 230 8.977639 9 C pz
229 8.636303 9 C py 143 8.538594 6 C pz
43 8.443188 2 N s 172 8.111644 7 C pz
Vector 86 Occ=0.000000D+00 E= 1.931517D-01
MO Center= -1.1D-01, 1.8D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 37.825827 9 C s 169 -25.082209 7 C s
200 20.122076 8 C py 172 -15.649696 7 C pz
111 -14.832600 5 C s 170 -14.358305 7 C px
229 13.960242 9 C py 142 -12.328628 6 C py
199 -11.496209 8 C px 140 -9.132771 6 C s
Vector 87 Occ=0.000000D+00 E= 1.974344D-01
MO Center= 7.1D-02, -3.3D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.631970 5 C s 285 -9.346081 11 N s
230 8.521032 9 C pz 227 -7.409592 9 C s
229 -6.386809 9 C py 172 5.960137 7 C pz
228 5.807381 9 C px 112 5.567855 5 C px
43 5.180625 2 N s 114 4.707087 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.986528D-01
MO Center= 3.1D-01, 1.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.473039 5 C s 285 -10.833663 11 N s
228 10.124686 9 C px 227 -9.995686 9 C s
114 8.424685 5 C pz 172 7.437939 7 C pz
230 7.175262 9 C pz 229 -6.105578 9 C py
170 5.488952 7 C px 43 5.447335 2 N s
Vector 89 Occ=0.000000D+00 E= 2.124532D-01
MO Center= -9.0D-02, 3.1D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.158624 5 C s 227 -13.161024 9 C s
142 9.215224 6 C py 172 8.469447 7 C pz
43 8.210893 2 N s 170 6.198639 7 C px
259 5.830010 10 C pz 391 -5.534293 15 H s
200 -5.250579 8 C py 141 -4.721216 6 C px
Vector 90 Occ=0.000000D+00 E= 2.253094D-01
MO Center= 1.3D-01, 4.0D-02, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 37.209184 7 C s 111 -27.265561 5 C s
227 -14.003014 9 C s 200 -12.889246 8 C py
258 9.299956 10 C py 199 8.878443 8 C px
229 -8.278342 9 C py 230 -8.119088 9 C pz
285 7.271372 11 N s 257 -6.945049 10 C px
Vector 91 Occ=0.000000D+00 E= 2.312521D-01
MO Center= 4.8D-01, -1.2D-01, 6.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.466111 5 C s 169 -4.410808 7 C s
286 4.317700 11 N px 314 -3.549371 12 O s
143 3.189149 6 C pz 199 -3.071480 8 C px
343 3.048518 13 O s 170 2.896741 7 C px
259 2.693812 10 C pz 258 -2.400989 10 C py
Vector 92 Occ=0.000000D+00 E= 2.332741D-01
MO Center= -1.5D-01, 2.2D-02, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 12.158277 11 N s 43 11.402485 2 N s
230 -9.217963 9 C pz 228 -8.609957 9 C px
227 -6.478668 9 C s 259 6.119968 10 C pz
140 -5.968835 6 C s 111 -5.475602 5 C s
391 5.045455 15 H s 257 4.989891 10 C px
Vector 93 Occ=0.000000D+00 E= 2.419887D-01
MO Center= 1.4D-01, 1.7D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.583577 5 C s 169 -11.721699 7 C s
43 -9.229505 2 N s 285 -7.993698 11 N s
258 5.738043 10 C py 142 4.994343 6 C py
228 4.816720 9 C px 200 4.719869 8 C py
230 4.452327 9 C pz 229 -3.420200 9 C py
Vector 94 Occ=0.000000D+00 E= 2.452336D-01
MO Center= 3.9D-01, 7.9D-01, 8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -31.768003 9 C s 111 28.956257 5 C s
200 -17.386079 8 C py 43 -13.539334 2 N s
172 11.706085 7 C pz 170 8.932865 7 C px
142 8.350732 6 C py 230 -7.517299 9 C pz
199 7.339687 8 C px 285 7.186807 11 N s
Vector 95 Occ=0.000000D+00 E= 2.530728D-01
MO Center= -1.1D-02, -6.9D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.077253 10 C px 228 -2.584590 9 C px
286 -1.992704 11 N px 343 -1.706778 13 O s
314 1.618646 12 O s 259 -1.582869 10 C pz
288 1.381733 11 N pz 44 -1.304575 2 N px
73 1.307626 3 O px 46 1.293054 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.561071D-01
MO Center= 7.8D-01, -9.3D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 4.624787 11 N px 343 3.877648 13 O s
288 -3.529366 11 N pz 314 -3.388861 12 O s
112 3.024960 5 C px 44 -2.943582 2 N px
257 -2.222276 10 C px 169 -1.915367 7 C s
46 1.873236 2 N pz 227 1.871238 9 C s
Vector 97 Occ=0.000000D+00 E= 2.631941D-01
MO Center= -4.9D-01, 4.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 66.690036 5 C s 169 -44.170263 7 C s
142 19.885134 6 C py 230 16.198454 9 C pz
227 -15.613398 9 C s 143 15.010486 6 C pz
228 12.238803 9 C px 172 10.683718 7 C pz
201 -8.646128 8 C pz 285 -8.589175 11 N s
Vector 98 Occ=0.000000D+00 E= 2.683216D-01
MO Center= -7.1D-01, -3.1D-02, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 56.770761 5 C s 227 -29.552405 9 C s
169 -25.890436 7 C s 142 17.577420 6 C py
285 14.274236 11 N s 172 10.733504 7 C pz
170 8.766997 7 C px 200 -7.461796 8 C py
143 7.416464 6 C pz 258 -6.997568 10 C py
Vector 99 Occ=0.000000D+00 E= 2.708415D-01
MO Center= 4.8D-01, 3.6D-01, 8.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 25.665660 5 C s 227 -15.446947 9 C s
200 -12.311498 8 C py 171 10.818855 7 C py
172 9.689460 7 C pz 401 -6.807966 16 H s
199 6.483962 8 C px 43 -6.192326 2 N s
230 -5.585898 9 C pz 228 -5.335319 9 C px
Vector 100 Occ=0.000000D+00 E= 2.725666D-01
MO Center= 3.4D-02, -6.3D-02, -5.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 51.640881 9 C s 111 -44.298718 5 C s
200 19.914182 8 C py 142 -17.909487 6 C py
230 17.086892 9 C pz 285 -16.648953 11 N s
172 -15.703038 7 C pz 199 -14.200135 8 C px
170 -12.829704 7 C px 43 10.749586 2 N s
Vector 101 Occ=0.000000D+00 E= 2.852427D-01
MO Center= -4.7D-02, -1.6D-02, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.861900 5 C s 43 10.471264 2 N s
227 -9.908719 9 C s 169 -8.357163 7 C s
285 -8.302079 11 N s 258 -7.448615 10 C py
171 -7.076052 7 C py 142 7.032685 6 C py
411 -6.094863 17 H s 401 5.845307 16 H s
Vector 102 Occ=0.000000D+00 E= 2.890100D-01
MO Center= -8.4D-01, -7.6D-02, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 38.111848 7 C s 111 -21.423675 5 C s
227 -19.785392 9 C s 229 -15.265122 9 C py
200 -14.399789 8 C py 257 -13.881720 10 C px
171 -12.235029 7 C py 259 -12.154502 10 C pz
170 12.077307 7 C px 258 11.557642 10 C py
Vector 103 Occ=0.000000D+00 E= 2.906875D-01
MO Center= 2.7D-01, 3.4D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.086286 5 C px 114 -4.389460 5 C pz
44 -3.997821 2 N px 201 3.232764 8 C pz
46 3.105330 2 N pz 199 -2.596991 8 C px
170 2.569260 7 C px 141 -2.477387 6 C px
200 -2.447765 8 C py 259 2.438630 10 C pz
Vector 104 Occ=0.000000D+00 E= 2.975489D-01
MO Center= -3.3D-01, 3.9D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 37.613060 5 C s 169 -21.828149 7 C s
113 10.593305 5 C py 172 10.538756 7 C pz
258 -9.952123 10 C py 114 9.656731 5 C pz
227 -9.644322 9 C s 171 9.500620 7 C py
230 8.155557 9 C pz 229 6.679438 9 C py
Vector 105 Occ=0.000000D+00 E= 3.019799D-01
MO Center= 4.9D-01, -1.1D-01, 8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 5.934428 9 C px 114 5.606411 5 C pz
111 5.533403 5 C s 286 -4.445288 11 N px
112 -4.174387 5 C px 229 3.584489 9 C py
199 -3.467385 8 C px 46 -3.375685 2 N pz
169 -3.184436 7 C s 230 -2.959034 9 C pz
Vector 106 Occ=0.000000D+00 E= 3.072319D-01
MO Center= 1.4D+00, -3.5D-01, 1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.889333 12 O s 343 -6.592664 13 O s
228 6.280366 9 C px 286 -5.505228 11 N px
199 -4.299358 8 C px 288 3.483349 11 N pz
230 -3.220786 9 C pz 287 -2.525373 11 N py
229 2.507646 9 C py 257 -2.395795 10 C px
Vector 107 Occ=0.000000D+00 E= 3.142924D-01
MO Center= -2.1D-01, 1.0D+00, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 36.599415 7 C s 111 -30.305449 5 C s
230 -14.691767 9 C pz 200 -13.197462 8 C py
142 -12.378618 6 C py 199 12.252747 8 C px
201 9.374179 8 C pz 227 -9.413524 9 C s
228 -8.782786 9 C px 45 -7.648460 2 N py
Vector 108 Occ=0.000000D+00 E= 3.209603D-01
MO Center= -4.9D-01, -1.9D-01, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 36.178672 9 C s 169 -19.100076 7 C s
200 17.860470 8 C py 111 -16.627210 5 C s
172 -13.848965 7 C pz 142 -11.817689 6 C py
230 11.833049 9 C pz 170 -11.460040 7 C px
199 -10.077886 8 C px 259 -9.901203 10 C pz
Vector 109 Occ=0.000000D+00 E= 3.273487D-01
MO Center= 3.7D-01, 6.7D-01, 8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 35.343119 7 C s 111 -28.733832 5 C s
200 -12.617154 8 C py 114 -11.540850 5 C pz
171 -8.628726 7 C py 227 -8.612575 9 C s
46 7.452745 2 N pz 229 -7.370488 9 C py
113 -6.624164 5 C py 230 -6.416242 9 C pz
Vector 110 Occ=0.000000D+00 E= 3.434662D-01
MO Center= 1.7D-01, 6.2D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.206998 5 C s 142 10.123112 6 C py
227 -10.015238 9 C s 172 8.608362 7 C pz
229 8.269461 9 C py 169 -8.143866 7 C s
257 7.699197 10 C px 258 -7.581771 10 C py
200 -7.387396 8 C py 228 -6.679529 9 C px
Vector 111 Occ=0.000000D+00 E= 3.513813D-01
MO Center= -6.7D-02, 3.3D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.740413 5 C s 169 -14.454814 7 C s
114 10.663289 5 C pz 230 8.653260 9 C pz
171 8.520726 7 C py 72 -7.888108 3 O s
258 -6.731453 10 C py 43 6.301550 2 N s
259 -6.205551 10 C pz 112 5.865432 5 C px
Vector 112 Occ=0.000000D+00 E= 3.592092D-01
MO Center= 4.6D-01, 5.8D-01, 9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.010668 5 C s 227 -16.911188 9 C s
230 -11.160251 9 C pz 228 -10.236359 9 C px
259 9.418509 10 C pz 143 7.083330 6 C pz
257 6.967887 10 C px 199 5.628902 8 C px
201 5.200498 8 C pz 142 4.505165 6 C py
Vector 113 Occ=0.000000D+00 E= 3.701926D-01
MO Center= 4.7D-01, -8.7D-02, 5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 30.897207 11 N s 169 -21.695024 7 C s
229 16.347407 9 C py 111 11.961983 5 C s
314 -11.445621 12 O s 343 -10.861180 13 O s
227 9.228203 9 C s 258 -8.914081 10 C py
228 -8.276715 9 C px 198 7.916836 8 C s
Vector 114 Occ=0.000000D+00 E= 3.730993D-01
MO Center= 7.7D-01, -5.6D-02, 9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 50.578202 9 C s 111 -39.101842 5 C s
200 24.863889 8 C py 172 -18.829868 7 C pz
142 -18.111932 6 C py 170 -17.818508 7 C px
285 16.851745 11 N s 229 14.610698 9 C py
199 -12.769078 8 C px 169 -12.378214 7 C s
Vector 115 Occ=0.000000D+00 E= 3.853801D-01
MO Center= 6.7D-01, 2.1D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 34.230226 7 C s 111 -29.204342 5 C s
230 -20.538675 9 C pz 227 -15.446402 9 C s
228 -13.753356 9 C px 200 -10.536825 8 C py
199 10.030537 8 C px 285 9.913722 11 N s
171 -8.402200 7 C py 287 -8.415729 11 N py
Vector 116 Occ=0.000000D+00 E= 3.958929D-01
MO Center= -6.5D-01, 5.9D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.872973 5 C s 227 -15.617389 9 C s
230 -9.858166 9 C pz 43 8.222196 2 N s
45 -7.939549 2 N py 14 -7.401846 1 O s
228 -7.237830 9 C px 259 7.083451 10 C pz
372 6.816542 14 O s 194 -6.218310 8 C s
Vector 117 Occ=0.000000D+00 E= 4.061429D-01
MO Center= -7.0D-01, -5.0D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 33.174649 11 N s 43 -25.554661 2 N s
227 -18.340105 9 C s 14 15.256304 1 O s
72 12.070595 3 O s 230 -10.472709 9 C pz
228 -10.323938 9 C px 169 9.396403 7 C s
200 -8.779288 8 C py 314 -7.865524 12 O s
Vector 118 Occ=0.000000D+00 E= 4.130149D-01
MO Center= -9.9D-01, -5.4D-01, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 59.804770 5 C s 169 -29.112486 7 C s
43 -25.718502 2 N s 227 -24.651732 9 C s
142 17.397778 6 C py 72 13.464110 3 O s
14 11.597126 1 O s 172 11.444717 7 C pz
143 10.299137 6 C pz 259 9.622121 10 C pz
Vector 119 Occ=0.000000D+00 E= 4.260389D-01
MO Center= 1.7D+00, -9.6D-01, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 21.005990 12 O s 343 -20.026207 13 O s
286 -13.849347 11 N px 288 9.975873 11 N pz
287 -6.682593 11 N py 315 -3.569437 12 O px
310 -2.871046 12 O s 339 2.768098 13 O s
346 2.689290 13 O pz 111 2.660874 5 C s
Vector 120 Occ=0.000000D+00 E= 4.405048D-01
MO Center= -6.1D-01, 3.5D-02, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 38.966047 5 C s 169 -23.660736 7 C s
43 -16.194268 2 N s 285 -15.695559 11 N s
72 12.659783 3 O s 252 11.692957 10 C s
227 -10.354325 9 C s 143 9.932374 6 C pz
136 9.796811 6 C s 230 8.117192 9 C pz
Vector 121 Occ=0.000000D+00 E= 4.506969D-01
MO Center= -2.7D-01, 8.1D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 40.795938 5 C s 169 -27.156304 7 C s
285 -13.933346 11 N s 142 13.320979 6 C py
230 12.952770 9 C pz 43 -12.840896 2 N s
228 10.076853 9 C px 223 9.535518 9 C s
194 7.165386 8 C s 143 6.673725 6 C pz
Vector 122 Occ=0.000000D+00 E= 4.525181D-01
MO Center= -1.2D+00, -8.4D-01, -2.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.513053 1 O s 72 -22.426162 3 O s
45 21.577554 2 N py 43 -12.784737 2 N s
44 -10.811221 2 N px 113 -8.920231 5 C py
169 8.386253 7 C s 252 6.770101 10 C s
114 -6.291413 5 C pz 142 6.217117 6 C py
Vector 123 Occ=0.000000D+00 E= 4.563315D-01
MO Center= -1.9D-01, 5.8D-01, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.716616 13 O s 111 7.112356 5 C s
314 -5.958651 12 O s 169 -5.544077 7 C s
286 3.900342 11 N px 285 -3.281093 11 N s
228 3.254104 9 C px 288 -3.239020 11 N pz
112 3.045365 5 C px 143 2.097496 6 C pz
Vector 124 Occ=0.000000D+00 E= 4.795280D-01
MO Center= -8.1D-01, 6.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.084861 7 C s 227 -13.164917 9 C s
200 -8.934188 8 C py 90 -5.926922 4 H s
230 -5.796463 9 C pz 199 5.749798 8 C px
172 5.557419 7 C pz 72 4.585127 3 O s
170 3.840668 7 C px 140 3.697299 6 C s
Vector 125 Occ=0.000000D+00 E= 4.813347D-01
MO Center= -8.0D-01, 1.4D+00, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.854654 13 O s 314 -1.624966 12 O s
286 1.161233 11 N px 228 1.125698 9 C px
227 -0.986693 9 C s 200 -0.974549 8 C py
44 0.912633 2 N px 230 -0.912319 9 C pz
170 0.855072 7 C px 111 0.776928 5 C s
Vector 126 Occ=0.000000D+00 E= 5.001540D-01
MO Center= -7.4D-02, 6.2D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 35.485516 7 C s 111 -21.304894 5 C s
227 -15.236924 9 C s 230 -12.420767 9 C pz
200 -12.005750 8 C py 285 12.038806 11 N s
165 -9.709943 7 C s 199 8.938762 8 C px
229 -8.130945 9 C py 136 5.781398 6 C s
Vector 127 Occ=0.000000D+00 E= 5.094888D-01
MO Center= 1.1D-01, -7.2D-01, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.307870 5 C s 286 2.642869 11 N px
169 -2.503104 7 C s 343 2.334456 13 O s
314 -2.212364 12 O s 257 1.957004 10 C px
230 1.724202 9 C pz 114 1.623990 5 C pz
223 1.608455 9 C s 43 1.580456 2 N s
Vector 128 Occ=0.000000D+00 E= 5.162445D-01
MO Center= -2.8D-01, 3.4D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.136431 7 C s 227 -21.514054 9 C s
200 -15.161382 8 C py 285 11.659321 11 N s
230 -9.391477 9 C pz 43 -8.958988 2 N s
223 -8.990878 9 C s 199 8.928343 8 C px
229 -7.150042 9 C py 172 6.939685 7 C pz
Vector 129 Occ=0.000000D+00 E= 5.195211D-01
MO Center= -4.0D-01, 3.9D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 28.737949 9 C s 111 -20.151578 5 C s
200 12.446246 8 C py 172 -10.289158 7 C pz
107 9.250550 5 C s 170 -8.425991 7 C px
142 -7.540700 6 C py 223 -7.461612 9 C s
199 -7.274197 8 C px 143 -5.929454 6 C pz
Vector 130 Occ=0.000000D+00 E= 5.302888D-01
MO Center= -3.1D-01, 5.7D-01, 7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.889988 5 C s 169 -6.006602 7 C s
107 -3.672919 5 C s 285 -3.673391 11 N s
223 3.644484 9 C s 43 3.074332 2 N s
143 2.012652 6 C pz 281 -1.906545 11 N s
343 1.873098 13 O s 170 1.746097 7 C px
Vector 131 Occ=0.000000D+00 E= 5.434679D-01
MO Center= -2.4D-01, 6.3D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 16.818506 9 C s 111 -13.072955 5 C s
285 -11.707250 11 N s 194 8.270475 8 C s
223 -7.945807 9 C s 230 7.081302 9 C pz
43 6.675810 2 N s 142 -6.037437 6 C py
228 6.026047 9 C px 200 5.879565 8 C py
Vector 132 Occ=0.000000D+00 E= 5.449946D-01
MO Center= -3.2D-01, 1.1D+00, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.879381 5 C s 111 -2.836804 5 C s
169 2.323535 7 C s 194 2.291271 8 C s
223 -2.225290 9 C s 343 1.923072 13 O s
227 1.907382 9 C s 257 -1.849586 10 C px
288 -1.735679 11 N pz 43 -1.684606 2 N s
Vector 133 Occ=0.000000D+00 E= 5.535539D-01
MO Center= -4.0D-01, -4.4D-02, -5.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.610167 2 N s 169 -10.624677 7 C s
227 9.820766 9 C s 229 8.475812 9 C py
107 -8.427658 5 C s 285 8.394183 11 N s
171 6.751216 7 C py 223 -6.705738 9 C s
14 -5.943013 1 O s 200 4.980261 8 C py
Vector 134 Occ=0.000000D+00 E= 5.613571D-01
MO Center= -5.8D-01, 8.3D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.317668 3 O s 43 11.514584 2 N s
136 -9.247968 6 C s 107 8.786518 5 C s
114 8.474723 5 C pz 44 -8.191776 2 N px
46 -7.478636 2 N pz 259 -6.091063 10 C pz
112 5.837928 5 C px 45 5.266680 2 N py
Vector 135 Occ=0.000000D+00 E= 5.615722D-01
MO Center= -3.0D-01, 1.0D+00, 5.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.161176 3 O s 43 5.938342 2 N s
136 -4.609973 6 C s 114 4.580894 5 C pz
46 -4.047216 2 N pz 44 -3.551009 2 N px
107 3.346984 5 C s 45 3.067255 2 N py
112 2.874464 5 C px 259 -2.666513 10 C pz
Vector 136 Occ=0.000000D+00 E= 5.888477D-01
MO Center= 2.0D-01, 1.4D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.043423 2 N s 194 -3.048064 8 C s
107 -2.538473 5 C s 165 2.205829 7 C s
285 2.195197 11 N s 343 -2.071153 13 O s
72 -2.002482 3 O s 228 -1.886625 9 C px
286 -1.872553 11 N px 224 1.839309 9 C px
Vector 137 Occ=0.000000D+00 E= 5.919655D-01
MO Center= -6.8D-01, 4.4D-01, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.857775 2 N s 107 -13.561558 5 C s
72 -13.442777 3 O s 194 -13.003894 8 C s
285 12.231884 11 N s 165 10.709218 7 C s
45 7.085477 2 N py 252 6.474688 10 C s
114 6.332713 5 C pz 44 -5.359289 2 N px
Vector 138 Occ=0.000000D+00 E= 6.023835D-01
MO Center= -8.1D-01, 7.6D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.259192 2 N s 107 -2.028891 5 C s
72 -1.970616 3 O s 44 -1.765073 2 N px
111 1.696106 5 C s 142 1.648380 6 C py
108 1.568476 5 C px 114 1.519281 5 C pz
314 -1.457597 12 O s 172 1.436659 7 C pz
Vector 139 Occ=0.000000D+00 E= 6.196386D-01
MO Center= -4.2D-01, 7.3D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.280861 7 C s 43 -13.541877 2 N s
194 -11.981144 8 C s 230 -10.501159 9 C pz
227 -10.254919 9 C s 252 -9.751107 10 C s
72 9.672086 3 O s 200 -8.415215 8 C py
258 7.609750 10 C py 45 -7.498680 2 N py
Vector 140 Occ=0.000000D+00 E= 6.222247D-01
MO Center= -5.6D-01, 6.3D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 25.854115 9 C s 111 -23.283741 5 C s
142 -14.646994 6 C py 194 -13.833566 8 C s
172 -13.350542 7 C pz 200 10.675935 8 C py
170 -10.435146 7 C px 136 -10.023522 6 C s
43 -8.256866 2 N s 114 -6.398355 5 C pz
Vector 141 Occ=0.000000D+00 E= 6.392923D-01
MO Center= 7.2D-01, 1.6D-01, 9.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 18.397663 7 C s 227 -17.415020 9 C s
200 -12.891030 8 C py 230 -11.098242 9 C pz
285 -10.276641 11 N s 199 8.744463 8 C px
281 8.695997 11 N s 228 -7.059542 9 C px
194 -6.869602 8 C s 43 5.746054 2 N s
Vector 142 Occ=0.000000D+00 E= 6.475136D-01
MO Center= -4.6D-02, 4.4D-01, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.401041 7 C s 227 -3.051992 9 C s
286 2.490320 11 N px 170 2.422305 7 C px
171 -1.895187 7 C py 141 -1.841684 6 C px
200 -1.767632 8 C py 229 -1.727388 9 C py
112 1.493329 5 C px 257 -1.491708 10 C px
Vector 143 Occ=0.000000D+00 E= 6.516325D-01
MO Center= -7.2D-01, 1.5D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.485883 7 C s 171 -16.640082 7 C py
227 -14.810846 9 C s 229 -12.377469 9 C py
111 -11.468399 5 C s 142 11.146397 6 C py
170 9.412980 7 C px 165 -9.201030 7 C s
258 8.674706 10 C py 113 -7.994714 5 C py
Vector 144 Occ=0.000000D+00 E= 6.646945D-01
MO Center= -1.2D+00, -6.1D-02, -1.6D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.665730 12 O s 343 -3.646979 13 O s
286 -2.726085 11 N px 228 2.010356 9 C px
288 1.815860 11 N pz 230 -1.302186 9 C pz
287 -1.118791 11 N py 257 -0.946942 10 C px
315 -0.802262 12 O px 169 0.747525 7 C s
Vector 145 Occ=0.000000D+00 E= 6.657897D-01
MO Center= -6.4D-01, 2.8D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.163415 5 C s 169 -12.991340 7 C s
252 10.418263 10 C s 171 8.362037 7 C py
136 -7.964259 6 C s 113 7.122366 5 C py
194 6.998593 8 C s 229 6.709386 9 C py
258 -5.552518 10 C py 114 5.499486 5 C pz
Vector 146 Occ=0.000000D+00 E= 6.878850D-01
MO Center= -4.9D-01, 2.4D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 47.303617 5 C s 169 -21.749185 7 C s
227 -19.652643 9 C s 107 17.282110 5 C s
142 14.289482 6 C py 43 -11.355916 2 N s
172 10.486062 7 C pz 165 8.782265 7 C s
170 6.993306 7 C px 258 -6.985298 10 C py
Vector 147 Occ=0.000000D+00 E= 6.905465D-01
MO Center= -2.6D-01, 3.9D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 27.983946 5 C s 169 -12.493075 7 C s
227 -12.028248 9 C s 107 10.160107 5 C s
142 8.537596 6 C py 43 -6.346601 2 N s
172 6.269479 7 C pz 165 5.799913 7 C s
170 4.682464 7 C px 200 -4.442276 8 C py
Vector 148 Occ=0.000000D+00 E= 7.002223D-01
MO Center= -3.8D-01, 8.7D-01, -3.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -16.383830 7 C s 223 15.102488 9 C s
111 14.987568 5 C s 136 11.728156 6 C s
165 -11.458461 7 C s 252 -10.660596 10 C s
107 8.531215 5 C s 229 7.552784 9 C py
258 -7.472731 10 C py 257 5.923644 10 C px
Vector 149 Occ=0.000000D+00 E= 7.141170D-01
MO Center= -1.4D+00, 1.1D-01, -1.8D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.495791 5 C s 227 -14.434121 9 C s
14 -8.530230 1 O s 200 -7.845754 8 C py
172 7.516441 7 C pz 45 -6.582993 2 N py
259 6.365822 10 C pz 257 5.462611 10 C px
194 4.706351 8 C s 170 4.365482 7 C px
Vector 150 Occ=0.000000D+00 E= 7.257790D-01
MO Center= -2.2D-01, 3.0D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 17.266537 9 C s 252 -14.002451 10 C s
136 -13.624585 6 C s 111 -10.999169 5 C s
165 10.517607 7 C s 194 -7.938712 8 C s
169 6.927225 7 C s 255 -4.801296 10 C pz
43 4.421908 2 N s 39 4.180553 2 N s
Vector 151 Occ=0.000000D+00 E= 7.350217D-01
MO Center= -6.6D-01, 6.4D-02, -7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.491088 9 C px 46 -1.206080 2 N pz
282 1.201637 11 N px 112 -1.191104 5 C px
44 1.175903 2 N px 114 1.117434 5 C pz
224 -1.094010 9 C px 284 -0.952752 11 N pz
286 -0.914345 11 N px 45 0.834294 2 N py
Vector 152 Occ=0.000000D+00 E= 7.390761D-01
MO Center= -3.7D-01, -2.9D-01, -6.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.149153 5 C s 169 -16.247681 7 C s
252 13.691347 10 C s 285 -10.048471 11 N s
39 9.099729 2 N s 227 -9.026741 9 C s
72 -7.688042 3 O s 142 7.551423 6 C py
143 5.860783 6 C pz 172 4.672573 7 C pz
Vector 153 Occ=0.000000D+00 E= 7.563351D-01
MO Center= 5.0D-01, -8.6D-02, 6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.090161 5 C s 227 -8.626187 9 C s
285 8.217764 11 N s 225 -7.145007 9 C py
194 6.348964 8 C s 255 -5.455045 10 C pz
109 5.165748 5 C py 200 -5.110194 8 C py
253 -5.068497 10 C px 43 -4.825947 2 N s
Vector 154 Occ=0.000000D+00 E= 7.683320D-01
MO Center= 8.0D-01, -5.1D-01, 9.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.858063 5 C s 136 7.667574 6 C s
285 6.282307 11 N s 169 -6.186620 7 C s
109 -6.049883 5 C py 226 5.916380 9 C pz
194 -5.624329 8 C s 227 -5.471229 9 C s
230 -5.255575 9 C pz 228 -4.953745 9 C px
Vector 155 Occ=0.000000D+00 E= 7.718405D-01
MO Center= 3.3D-01, 4.6D-01, 5.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.736630 5 C s 136 3.614322 6 C s
109 -3.134897 5 C py 194 -2.650031 8 C s
195 -2.565643 8 C px 314 -2.503633 12 O s
169 -2.324427 7 C s 255 2.305934 10 C pz
225 2.282216 9 C py 230 -2.272383 9 C pz
Vector 156 Occ=0.000000D+00 E= 7.868343D-01
MO Center= 6.0D-01, -2.7D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 19.313279 11 N s 252 16.576486 10 C s
223 -10.126990 9 C s 281 -8.313748 11 N s
227 -7.520128 9 C s 314 -6.507573 12 O s
226 6.459715 9 C pz 343 -6.101439 13 O s
224 6.001517 9 C px 111 5.671880 5 C s
Vector 157 Occ=0.000000D+00 E= 7.925713D-01
MO Center= -1.4D+00, -3.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.949467 5 C px 343 2.691888 13 O s
114 -2.390658 5 C pz 44 -2.335078 2 N px
314 -2.177619 12 O s 46 2.040384 2 N pz
286 2.044500 11 N px 40 1.437902 2 N px
113 1.387401 5 C py 141 -1.265125 6 C px
Vector 158 Occ=0.000000D+00 E= 8.105724D-01
MO Center= -4.7D-01, 2.5D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.735858 5 C s 252 -8.758487 10 C s
169 -7.571164 7 C s 194 7.496093 8 C s
107 -7.234769 5 C s 109 -6.969506 5 C py
230 6.714786 9 C pz 108 6.077796 5 C px
138 -6.006277 6 C py 39 5.763328 2 N s
Vector 159 Occ=0.000000D+00 E= 8.344935D-01
MO Center= 1.1D-01, -1.4D-01, 9.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.458385 7 C s 111 -8.630786 5 C s
107 8.184003 5 C s 227 -5.776983 9 C s
136 5.411354 6 C s 229 -5.053497 9 C py
252 -4.968507 10 C s 196 -4.697235 8 C py
257 -4.649019 10 C px 197 -4.534252 8 C pz
Vector 160 Occ=0.000000D+00 E= 8.597755D-01
MO Center= 1.3D-01, 3.5D-01, 5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.526148 11 N s 165 5.162945 7 C s
227 -4.834783 9 C s 196 -4.042375 8 C py
226 -3.442458 9 C pz 195 3.411642 8 C px
230 -3.421622 9 C pz 282 -3.202061 11 N px
197 3.141931 8 C pz 228 -3.126263 9 C px
Vector 161 Occ=0.000000D+00 E= 8.632883D-01
MO Center= 1.8D-01, 8.1D-01, 4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.652557 9 C s 165 -7.656243 7 C s
285 -7.379557 11 N s 223 7.227971 9 C s
196 6.979555 8 C py 195 -5.945322 8 C px
225 5.600177 9 C py 230 5.487658 9 C pz
228 4.363131 9 C px 200 3.731660 8 C py
Vector 162 Occ=0.000000D+00 E= 8.852758D-01
MO Center= -3.0D-01, 1.4D-01, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 1.995666 11 N px 343 1.480644 13 O s
314 -1.466321 12 O s 284 -1.365768 11 N pz
339 1.209584 13 O s 137 -1.094704 6 C px
166 1.073584 7 C px 310 -1.071182 12 O s
253 1.061230 10 C px 226 0.950246 9 C pz
Vector 163 Occ=0.000000D+00 E= 9.089154D-01
MO Center= -6.7D-01, 8.6D-01, -3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.032940 7 C s 138 6.738407 6 C py
111 -6.310324 5 C s 167 -5.497420 7 C py
107 4.530608 5 C s 136 -4.290481 6 C s
109 4.043109 5 C py 197 3.983902 8 C pz
114 -3.666944 5 C pz 195 3.343295 8 C px
Vector 164 Occ=0.000000D+00 E= 9.171467D-01
MO Center= 3.3D-01, 3.3D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 8.731645 9 C s 111 -7.032772 5 C s
285 -6.605487 11 N s 200 4.576229 8 C py
230 4.256045 9 C pz 196 4.164226 8 C py
228 4.086448 9 C px 223 -3.766760 9 C s
39 -3.682066 2 N s 109 -3.457088 5 C py
Vector 165 Occ=0.000000D+00 E= 9.418122D-01
MO Center= -1.8D-01, -1.8D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.066541 9 C s 169 -4.091073 7 C s
252 -3.949953 10 C s 110 -3.817644 5 C pz
281 3.835229 11 N s 285 3.828912 11 N s
136 3.700487 6 C s 196 3.012732 8 C py
39 -2.870189 2 N s 225 2.801681 9 C py
Vector 166 Occ=0.000000D+00 E= 9.462599D-01
MO Center= -2.8D-01, 3.0D-02, -3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.297580 9 C s 285 5.283444 11 N s
169 -5.031101 7 C s 252 -4.772814 10 C s
136 4.707107 6 C s 39 -4.519016 2 N s
281 4.421639 11 N s 110 -4.351513 5 C pz
43 -4.196843 2 N s 109 -3.907078 5 C py
Vector 167 Occ=0.000000D+00 E= 9.558452D-01
MO Center= 2.9D-01, -9.9D-02, 8.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.511929 2 N s 223 -5.830933 9 C s
194 5.607850 8 C s 165 -4.090165 7 C s
110 4.024937 5 C pz 109 3.065237 5 C py
72 -2.987979 3 O s 107 -2.645698 5 C s
368 -2.594660 14 O s 43 2.562194 2 N s
Vector 168 Occ=0.000000D+00 E= 9.607879D-01
MO Center= 6.1D-01, -9.1D-03, 3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.697420 2 N s 165 -4.584960 7 C s
194 4.002078 8 C s 223 -3.052854 9 C s
136 2.939263 6 C s 227 2.356969 9 C s
107 -2.229988 5 C s 139 2.012511 6 C pz
368 -1.982874 14 O s 109 1.822181 5 C py
Vector 169 Occ=0.000000D+00 E= 9.945219D-01
MO Center= -1.5D-01, 2.0D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.178829 5 C s 165 3.327367 7 C s
169 -2.815083 7 C s 136 -2.379404 6 C s
197 2.258649 8 C pz 194 -2.046295 8 C s
227 -1.997621 9 C s 137 -1.790660 6 C px
168 -1.521754 7 C pz 142 1.481675 6 C py
Vector 170 Occ=0.000000D+00 E= 9.970727D-01
MO Center= 3.9D-02, -3.7D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.510172 5 C s 169 -8.099227 7 C s
165 5.277336 7 C s 136 -3.757400 6 C s
227 -3.369131 9 C s 197 3.130108 8 C pz
142 3.081701 6 C py 194 -2.858797 8 C s
143 2.779751 6 C pz 257 2.287698 10 C px
Vector 171 Occ=0.000000D+00 E= 9.980557D-01
MO Center= -3.4D-01, -1.7D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.174001 5 C s 169 -13.959962 7 C s
165 9.300540 7 C s 227 -6.857068 9 C s
197 6.305315 8 C pz 136 -6.065537 6 C s
194 -5.777621 8 C s 142 5.746462 6 C py
143 4.585524 6 C pz 196 4.373161 8 C py
Vector 172 Occ=0.000000D+00 E= 1.010578D+00
MO Center= -1.1D+00, 1.8D-01, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 23.923768 5 C s 169 -17.398446 7 C s
107 -6.128718 5 C s 142 5.702375 6 C py
143 5.667934 6 C pz 230 5.344156 9 C pz
43 -5.011012 2 N s 72 4.792558 3 O s
194 4.774574 8 C s 228 4.728302 9 C px
Vector 173 Occ=0.000000D+00 E= 1.011477D+00
MO Center= -3.4D-01, -1.1D-01, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.095768 5 C s 169 -8.451630 7 C s
230 3.299057 9 C pz 143 3.074563 6 C pz
107 -2.834471 5 C s 142 2.369530 6 C py
72 2.236936 3 O s 194 2.220772 8 C s
43 -2.207887 2 N s 39 1.833035 2 N s
Vector 174 Occ=0.000000D+00 E= 1.025738D+00
MO Center= -6.1D-01, -1.4D+00, -1.7D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.701677 5 C s 227 -1.965726 9 C s
43 -1.487893 2 N s 136 1.419841 6 C s
11 -1.375922 1 O px 39 -1.285695 2 N s
46 1.284182 2 N pz 15 1.151960 1 O px
259 1.150851 10 C pz 114 -1.132244 5 C pz
Vector 175 Occ=0.000000D+00 E= 1.031222D+00
MO Center= 4.1D-01, 6.5D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.912283 5 C s 252 7.327994 10 C s
227 -6.667774 9 C s 110 -6.174673 5 C pz
136 5.926661 6 C s 109 -5.888604 5 C py
39 -5.682851 2 N s 107 -4.849368 5 C s
254 4.866105 10 C py 285 -4.848162 11 N s
Vector 176 Occ=0.000000D+00 E= 1.038639D+00
MO Center= 1.2D-01, -2.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.993553 5 C s 227 -12.769453 9 C s
72 11.484604 3 O s 43 -9.971168 2 N s
136 9.181853 6 C s 165 -8.661120 7 C s
223 -7.226067 9 C s 230 -6.349831 9 C pz
228 -5.928279 9 C px 259 5.557046 10 C pz
Vector 177 Occ=0.000000D+00 E= 1.051057D+00
MO Center= 1.2D+00, 5.0D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.372681 12 O s 343 -4.167830 13 O s
282 -3.594469 11 N px 286 -3.035732 11 N px
339 -2.827019 13 O s 310 2.522920 12 O s
284 2.435343 11 N pz 288 2.310929 11 N pz
311 -2.186928 12 O px 287 -1.670561 11 N py
Vector 178 Occ=0.000000D+00 E= 1.056039D+00
MO Center= 2.5D-01, 5.7D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.261149 5 C s 227 -12.674858 9 C s
169 -6.459188 7 C s 142 5.139239 6 C py
314 4.381898 12 O s 172 4.011273 7 C pz
228 -3.975899 9 C px 230 -3.830966 9 C pz
343 3.842419 13 O s 143 3.614328 6 C pz
Vector 179 Occ=0.000000D+00 E= 1.058188D+00
MO Center= 2.1D-01, 6.2D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.816758 5 C s 227 -10.191912 9 C s
169 -6.320413 7 C s 343 4.542884 13 O s
142 4.481362 6 C py 172 3.440975 7 C pz
314 3.292441 12 O s 165 3.228850 7 C s
228 -3.236150 9 C px 230 -3.100508 9 C pz
Vector 180 Occ=0.000000D+00 E= 1.074684D+00
MO Center= -4.7D-01, -7.6D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 22.395909 5 C s 227 -21.984956 9 C s
14 8.897170 1 O s 142 8.919637 6 C py
43 -8.620628 2 N s 172 8.255959 7 C pz
200 -7.925822 8 C py 107 -6.856916 5 C s
170 6.803917 7 C px 229 -5.866125 9 C py
Vector 181 Occ=0.000000D+00 E= 1.083985D+00
MO Center= -8.7D-01, -5.9D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 23.749549 5 C s 136 -18.471554 6 C s
252 -18.141451 10 C s 194 -17.659093 8 C s
223 14.377328 9 C s 165 14.034004 7 C s
43 -12.021345 2 N s 14 10.541464 1 O s
254 -8.523997 10 C py 167 -7.864154 7 C py
Vector 182 Occ=0.000000D+00 E= 1.088551D+00
MO Center= 1.3D+00, -3.9D-01, 1.5D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -10.238738 13 O s 314 9.982117 12 O s
286 -5.941208 11 N px 288 4.425975 11 N pz
282 -3.860871 11 N px 287 -3.087477 11 N py
284 2.622840 11 N pz 311 -2.587705 12 O px
252 -2.177671 10 C s 194 -2.003636 8 C s
Vector 183 Occ=0.000000D+00 E= 1.103067D+00
MO Center= -1.5D-01, 2.3D-02, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.616184 3 O s 285 -11.074714 11 N s
252 10.672298 10 C s 169 -9.787974 7 C s
230 8.395767 9 C pz 111 7.799544 5 C s
165 -6.846419 7 C s 194 6.433821 8 C s
228 6.390317 9 C px 45 -6.027392 2 N py
Vector 184 Occ=0.000000D+00 E= 1.106477D+00
MO Center= -4.9D-01, 3.0D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 25.490528 6 C s 165 -24.492887 7 C s
252 23.810019 10 C s 194 21.798479 8 C s
223 -20.058497 9 C s 39 -16.131686 2 N s
43 -12.431736 2 N s 14 11.952013 1 O s
110 -11.952354 5 C pz 107 -11.856383 5 C s
Vector 185 Occ=0.000000D+00 E= 1.110678D+00
MO Center= 9.8D-01, -1.0D-01, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 3.581313 9 C px 343 2.806220 13 O s
199 -2.541697 8 C px 314 -2.538325 12 O s
194 2.511006 8 C s 136 2.011894 6 C s
257 -1.712777 10 C px 43 -1.697912 2 N s
165 -1.697482 7 C s 252 1.619865 10 C s
Vector 186 Occ=0.000000D+00 E= 1.116064D+00
MO Center= -4.1D-02, 3.5D-01, 2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.859585 12 O s 343 -5.107698 13 O s
286 -3.066264 11 N px 169 -2.658966 7 C s
111 2.491295 5 C s 252 2.288495 10 C s
285 -2.216316 11 N s 43 -2.178747 2 N s
339 2.125772 13 O s 288 2.077729 11 N pz
Vector 187 Occ=0.000000D+00 E= 1.125065D+00
MO Center= 4.8D-01, 3.3D-01, 7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.553073 5 C s 169 -15.445039 7 C s
194 -12.444374 8 C s 136 -12.065201 6 C s
285 -11.200835 11 N s 223 10.475749 9 C s
107 7.907883 5 C s 252 -7.886768 10 C s
110 7.745945 5 C pz 254 -6.818972 10 C py
Vector 188 Occ=0.000000D+00 E= 1.125432D+00
MO Center= -1.4D-01, 4.8D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 26.000114 7 C s 252 -21.580858 10 C s
169 -18.427581 7 C s 136 -14.454844 6 C s
107 13.591053 5 C s 111 11.695733 5 C s
223 9.832766 9 C s 194 -9.299540 8 C s
227 8.772346 9 C s 254 -8.792535 10 C py
Vector 189 Occ=0.000000D+00 E= 1.143768D+00
MO Center= 1.8D-01, -4.1D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.434422 3 O s 252 9.893753 10 C s
14 -9.522671 1 O s 314 -8.902052 12 O s
45 -8.281735 2 N py 223 -8.018798 9 C s
165 6.564262 7 C s 285 6.392327 11 N s
310 5.692218 12 O s 110 -5.547150 5 C pz
Vector 190 Occ=0.000000D+00 E= 1.146684D+00
MO Center= 3.8D-01, -3.8D-02, 6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.693261 13 O s 314 -10.009320 12 O s
286 6.283782 11 N px 72 -5.965669 3 O s
252 -5.825394 10 C s 288 -5.658115 11 N pz
339 -5.387447 13 O s 14 5.233010 1 O s
223 4.392121 9 C s 287 4.057803 11 N py
Vector 191 Occ=0.000000D+00 E= 1.147757D+00
MO Center= 1.1D+00, -9.5D-02, 1.5D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 26.211862 9 C s 169 -17.472674 7 C s
285 17.515670 11 N s 200 16.107079 8 C py
229 10.848793 9 C py 111 -10.352570 5 C s
172 -10.346582 7 C pz 199 -9.226587 8 C px
170 -9.102287 7 C px 343 -7.874587 13 O s
Vector 192 Occ=0.000000D+00 E= 1.158199D+00
MO Center= -2.1D-01, 5.6D-01, 9.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 20.605520 9 C s 136 18.871565 6 C s
169 -12.878037 7 C s 200 10.653304 8 C py
109 -8.819088 5 C py 43 -8.153382 2 N s
14 8.110618 1 O s 199 -6.656153 8 C px
172 -6.247231 7 C pz 170 -5.938030 7 C px
Vector 193 Occ=0.000000D+00 E= 1.188908D+00
MO Center= -1.2D+00, 1.9D-01, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.369597 5 C s 165 -11.260758 7 C s
252 11.064099 10 C s 39 -10.934939 2 N s
169 -10.739373 7 C s 110 -7.804370 5 C pz
14 -7.278588 1 O s 45 -6.884742 2 N py
136 6.450786 6 C s 223 -6.110668 9 C s
Vector 194 Occ=0.000000D+00 E= 1.198103D+00
MO Center= -7.3D-02, 5.5D-04, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 24.790588 5 C s 169 -18.895070 7 C s
285 -12.003524 11 N s 230 9.713484 9 C pz
136 9.341162 6 C s 72 7.349503 3 O s
228 6.809372 9 C px 68 -6.107098 3 O s
109 -6.097702 5 C py 143 5.852831 6 C pz
Vector 195 Occ=0.000000D+00 E= 1.207221D+00
MO Center= 2.0D-01, 1.8D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.720782 9 C s 252 -13.843989 10 C s
227 -13.611458 9 C s 111 12.528997 5 C s
107 9.039321 5 C s 43 -7.459822 2 N s
285 6.840196 11 N s 136 -6.657985 6 C s
254 -6.600943 10 C py 14 6.444848 1 O s
Vector 196 Occ=0.000000D+00 E= 1.211699D+00
MO Center= 1.7D-01, 4.3D-02, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 12.070494 9 C s 223 -10.194363 9 C s
111 -9.121130 5 C s 252 7.006886 10 C s
43 6.697627 2 N s 200 5.698702 8 C py
14 -5.517142 1 O s 314 5.276034 12 O s
107 -5.017184 5 C s 136 4.928400 6 C s
Vector 197 Occ=0.000000D+00 E= 1.215603D+00
MO Center= -5.9D-01, 5.6D-01, -4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -19.358821 10 C s 43 18.721569 2 N s
136 -18.522068 6 C s 227 13.070843 9 C s
165 12.863924 7 C s 223 10.080588 9 C s
14 -8.297438 1 O s 169 -8.080640 7 C s
114 7.909264 5 C pz 200 7.379333 8 C py
Vector 198 Occ=0.000000D+00 E= 1.227851D+00
MO Center= -1.4D-01, 3.1D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.717627 7 C s 111 -13.910645 5 C s
223 -11.388285 9 C s 72 -10.172780 3 O s
43 9.842224 2 N s 68 7.317311 3 O s
200 -5.582094 8 C py 252 5.368141 10 C s
168 5.162978 7 C pz 230 -4.927495 9 C pz
Vector 199 Occ=0.000000D+00 E= 1.240976D+00
MO Center= -2.9D-01, 4.0D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 18.328818 9 C s 194 -15.087047 8 C s
227 14.830478 9 C s 169 -12.343040 7 C s
43 10.118977 2 N s 200 9.227937 8 C py
72 -8.275812 3 O s 165 8.151123 7 C s
172 -5.827345 7 C pz 197 5.835488 8 C pz
Vector 200 Occ=0.000000D+00 E= 1.251578D+00
MO Center= 5.7D-01, -3.9D-01, 6.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.014177 13 O s 314 7.469227 12 O s
169 -5.230840 7 C s 252 -4.914809 10 C s
339 4.804616 13 O s 227 4.012769 9 C s
107 3.948122 5 C s 253 3.608641 10 C px
286 -3.619806 11 N px 310 -3.611012 12 O s
Vector 201 Occ=0.000000D+00 E= 1.256347D+00
MO Center= -2.3D-01, 1.1D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.650006 6 C s 109 -10.348881 5 C py
165 -10.288203 7 C s 252 -9.094420 10 C s
255 7.590688 10 C pz 72 7.282121 3 O s
14 -7.012823 1 O s 253 6.738380 10 C px
108 6.511866 5 C px 10 6.247837 1 O s
Vector 202 Occ=0.000000D+00 E= 1.269455D+00
MO Center= -7.3D-01, 4.2D-01, -7.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 23.463507 5 C s 194 -13.343536 8 C s
169 -11.801459 7 C s 111 11.080760 5 C s
72 10.176139 3 O s 43 -9.023325 2 N s
252 -8.747882 10 C s 165 8.347048 7 C s
138 7.144505 6 C py 197 6.814650 8 C pz
Vector 203 Occ=0.000000D+00 E= 1.286012D+00
MO Center= 7.3D-01, -1.4D-02, 9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -7.919539 13 O s 310 7.494952 12 O s
282 -4.702161 11 N px 343 4.563324 13 O s
107 -4.529252 5 C s 314 -3.774744 12 O s
284 3.407547 11 N pz 194 2.711852 8 C s
43 2.514538 2 N s 286 2.504315 11 N px
Vector 204 Occ=0.000000D+00 E= 1.308456D+00
MO Center= -7.7D-01, 3.8D-01, -8.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.566280 10 C s 43 -14.230760 2 N s
107 13.748087 5 C s 136 -13.420927 6 C s
14 12.107494 1 O s 223 -12.115534 9 C s
10 -9.554813 1 O s 39 -8.634065 2 N s
41 -8.300221 2 N py 108 -8.001945 5 C px
Vector 205 Occ=0.000000D+00 E= 1.316069D+00
MO Center= -2.1D-01, -9.9D-02, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 18.688034 7 C s 107 15.161605 5 C s
111 14.225941 5 C s 136 -13.539189 6 C s
139 -8.622011 6 C pz 169 -7.233747 7 C s
368 -6.673651 14 O s 168 -6.624811 7 C pz
14 6.480146 1 O s 285 -6.281708 11 N s
Vector 206 Occ=0.000000D+00 E= 1.326835D+00
MO Center= -5.8D-01, 2.9D-01, -6.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.668846 12 O s 343 -1.505603 13 O s
180 -1.310837 7 C dxy 286 -1.259417 11 N px
183 1.009308 7 C dyz 223 -1.011105 9 C s
165 -0.793339 7 C s 43 0.744372 2 N s
114 0.706887 5 C pz 194 0.669096 8 C s
Vector 207 Occ=0.000000D+00 E= 1.332489D+00
MO Center= -1.8D-01, 4.5D-01, 2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.071134 6 C s 285 8.339128 11 N s
107 -8.289982 5 C s 223 -8.238975 9 C s
43 7.752458 2 N s 169 6.828072 7 C s
111 -6.767927 5 C s 109 -6.444185 5 C py
368 5.837615 14 O s 138 -5.520529 6 C py
Vector 208 Occ=0.000000D+00 E= 1.336981D+00
MO Center= -1.9D-01, -9.3D-02, -3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 22.575562 5 C s 252 -19.741468 10 C s
226 -9.744200 9 C pz 255 -9.354095 10 C pz
254 -7.978569 10 C py 285 7.980905 11 N s
223 7.790369 9 C s 227 7.611640 9 C s
109 6.888548 5 C py 136 -5.936434 6 C s
Vector 209 Occ=0.000000D+00 E= 1.360256D+00
MO Center= -6.5D-01, 5.8D-01, -5.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 16.439084 9 C s 252 -12.539945 10 C s
136 10.035396 6 C s 194 -9.989917 8 C s
285 6.079748 11 N s 43 -5.289149 2 N s
10 -5.220213 1 O s 41 -4.507130 2 N py
139 3.956528 6 C pz 230 -3.348189 9 C pz
Vector 210 Occ=0.000000D+00 E= 1.365855D+00
MO Center= -7.6D-01, -9.3D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 14.165130 9 C s 169 -9.329404 7 C s
136 -8.821963 6 C s 196 7.103484 8 C py
39 -7.056930 2 N s 225 6.451997 9 C py
285 -6.469755 11 N s 227 6.388422 9 C s
107 6.331977 5 C s 109 -6.344914 5 C py
Vector 211 Occ=0.000000D+00 E= 1.388989D+00
MO Center= 2.2D-02, 2.0D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.469116 10 C s 107 -8.825982 5 C s
109 8.180548 5 C py 225 -7.981033 9 C py
196 -7.556522 8 C py 165 6.936591 7 C s
138 6.396939 6 C py 255 -6.347745 10 C pz
111 5.938822 5 C s 166 5.959767 7 C px
Vector 212 Occ=0.000000D+00 E= 1.391387D+00
MO Center= -2.5D-01, 1.2D+00, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 25.645758 8 C s 165 -19.406108 7 C s
223 -17.510389 9 C s 107 -13.275426 5 C s
111 -11.654103 5 C s 197 -10.053384 8 C pz
227 9.932049 9 C s 252 9.557981 10 C s
368 9.024775 14 O s 167 7.969016 7 C py
Vector 213 Occ=0.000000D+00 E= 1.396359D+00
MO Center= 7.2D-01, -4.1D-01, 7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.228333 10 C s 223 -6.339150 9 C s
107 -4.735552 5 C s 196 -3.742026 8 C py
225 -3.570419 9 C py 194 3.332320 8 C s
136 -2.682079 6 C s 109 2.447076 5 C py
254 2.312057 10 C py 224 2.070903 9 C px
Vector 214 Occ=0.000000D+00 E= 1.411039D+00
MO Center= -7.4D-01, 1.1D-02, -9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.684432 10 C s 196 7.877905 8 C py
225 7.101223 9 C py 136 -6.803733 6 C s
107 -6.541863 5 C s 227 4.938405 9 C s
39 4.887869 2 N s 226 4.889798 9 C pz
168 -4.722171 7 C pz 169 -4.264719 7 C s
Vector 215 Occ=0.000000D+00 E= 1.422387D+00
MO Center= -5.2D-01, -9.8D-02, -7.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.474431 9 C py 252 1.426145 10 C s
197 1.305869 8 C pz 136 -1.252279 6 C s
154 -1.218948 6 C dyz 180 -1.103367 7 C dxy
194 -1.080835 8 C s 137 -1.066808 6 C px
169 -1.038512 7 C s 168 -0.996715 7 C pz
Vector 216 Occ=0.000000D+00 E= 1.436440D+00
MO Center= 6.4D-02, 7.3D-01, 4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 15.330499 7 C s 136 -12.059195 6 C s
111 -9.094849 5 C s 285 7.643236 11 N s
223 -7.409363 9 C s 168 -6.678896 7 C pz
194 -6.465987 8 C s 138 -6.349623 6 C py
107 -6.291915 5 C s 227 6.273984 9 C s
Vector 217 Occ=0.000000D+00 E= 1.454601D+00
MO Center= 2.9D-01, 3.1D-01, 5.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 17.128247 6 C s 223 -16.271679 9 C s
252 15.839377 10 C s 107 -14.447861 5 C s
165 -13.723682 7 C s 194 12.636188 8 C s
169 -6.009948 7 C s 167 5.348163 7 C py
39 -5.294178 2 N s 109 -5.236115 5 C py
Vector 218 Occ=0.000000D+00 E= 1.460144D+00
MO Center= 1.9D-01, 3.0D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 21.553161 6 C s 223 -18.079418 9 C s
252 17.852056 10 C s 165 -17.242815 7 C s
194 16.522109 8 C s 107 -13.580713 5 C s
111 8.185019 5 C s 169 -7.938222 7 C s
39 -7.397689 2 N s 167 6.395355 7 C py
Vector 219 Occ=0.000000D+00 E= 1.493333D+00
MO Center= -6.7D-01, 7.0D-01, -4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.270229 5 C s 107 10.099466 5 C s
165 8.163583 7 C s 169 -7.879556 7 C s
171 6.375160 7 C py 138 6.131412 6 C py
109 5.534208 5 C py 136 -5.369794 6 C s
196 -4.797128 8 C py 113 4.503925 5 C py
Vector 220 Occ=0.000000D+00 E= 1.508345D+00
MO Center= 7.4D-01, -5.8D-01, 6.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.239839 7 C s 111 2.187135 5 C s
282 1.739172 11 N px 165 1.520737 7 C s
107 1.425116 5 C s 310 -1.383102 12 O s
171 1.346950 7 C py 196 -1.198376 8 C py
229 1.189476 9 C py 225 -1.041810 9 C py
Vector 221 Occ=0.000000D+00 E= 1.529632D+00
MO Center= -4.6D-01, 1.1D-01, -5.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.336097 7 C s 165 -13.803827 7 C s
227 -11.298189 9 C s 194 10.331999 8 C s
136 10.038076 6 C s 111 -8.955759 5 C s
223 -8.617275 9 C s 229 -7.615047 9 C py
258 7.613551 10 C py 281 -7.078795 11 N s
Vector 222 Occ=0.000000D+00 E= 1.552587D+00
MO Center= -5.4D-01, 2.1D-01, -5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 21.614200 5 C s 165 -14.466336 7 C s
136 12.806571 6 C s 194 12.644284 8 C s
227 -10.528972 9 C s 252 10.552626 10 C s
169 -9.701413 7 C s 223 -8.599713 9 C s
142 8.477823 6 C py 368 7.182054 14 O s
Vector 223 Occ=0.000000D+00 E= 1.577941D+00
MO Center= -3.9D-01, 3.8D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.699939 5 C s 281 -7.876016 11 N s
107 7.558025 5 C s 226 5.799249 9 C pz
43 -5.718321 2 N s 223 -5.438208 9 C s
194 5.320460 8 C s 197 -5.330846 8 C pz
224 5.222531 9 C px 368 5.200426 14 O s
Vector 224 Occ=0.000000D+00 E= 1.580393D+00
MO Center= -5.9D-01, -8.6D-02, -8.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.266148 5 C s 107 3.508256 5 C s
281 -3.158769 11 N s 226 2.572953 9 C pz
43 -2.476325 2 N s 197 -2.359934 8 C pz
227 -2.168886 9 C s 194 2.097427 8 C s
368 2.082745 14 O s 223 -1.920360 9 C s
Vector 225 Occ=0.000000D+00 E= 1.610759D+00
MO Center= -3.3D-02, 3.9D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 15.202523 9 C s 107 8.573216 5 C s
136 -7.928723 6 C s 111 6.914421 5 C s
165 6.070028 7 C s 194 -5.854571 8 C s
252 -5.601068 10 C s 227 -4.405283 9 C s
285 -4.076377 11 N s 168 -4.021038 7 C pz
Vector 226 Occ=0.000000D+00 E= 1.641162D+00
MO Center= -7.2D-02, 4.2D-01, 1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 14.154785 9 C s 252 -11.884852 10 C s
165 7.660031 7 C s 227 -7.485802 9 C s
281 6.549074 11 N s 110 6.472332 5 C pz
136 -6.386660 6 C s 111 5.770555 5 C s
39 5.717826 2 N s 43 5.613040 2 N s
Vector 227 Occ=0.000000D+00 E= 1.643158D+00
MO Center= -2.0D+00, -5.7D-02, -2.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.515011 9 C s 252 -1.851376 10 C s
165 1.613540 7 C s 111 1.399047 5 C s
281 1.303442 11 N s 227 -1.251449 9 C s
136 -1.238257 6 C s 194 -1.034256 8 C s
110 0.991449 5 C pz 83 -0.943270 3 O dxy
Vector 228 Occ=0.000000D+00 E= 1.648489D+00
MO Center= 3.2D-01, 8.2D-01, 8.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 12.318430 7 C s 169 -9.682199 7 C s
223 8.092829 9 C s 197 7.113542 8 C pz
136 -6.951252 6 C s 281 6.971436 11 N s
194 -6.189562 8 C s 224 -5.818979 9 C px
111 5.614742 5 C s 252 -5.445519 10 C s
Vector 229 Occ=0.000000D+00 E= 1.678353D+00
MO Center= -3.7D-01, 7.8D-02, -4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.663640 5 C s 281 10.408832 11 N s
227 -7.953288 9 C s 194 -7.625185 8 C s
165 7.572312 7 C s 41 -6.871446 2 N py
224 -6.597453 9 C px 226 -6.516768 9 C pz
197 6.297004 8 C pz 108 -6.045413 5 C px
Vector 230 Occ=0.000000D+00 E= 1.694413D+00
MO Center= 1.6D+00, -8.0D-01, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -3.538882 13 O s 310 3.219910 12 O s
284 3.155656 11 N pz 282 -2.885257 11 N px
283 -2.259292 11 N py 224 2.172252 9 C px
165 -2.011785 7 C s 195 -1.713040 8 C px
226 1.651330 9 C pz 197 -1.598761 8 C pz
Vector 231 Occ=0.000000D+00 E= 1.715778D+00
MO Center= -6.5D-01, -6.5D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.624369 10 C s 223 9.311886 9 C s
281 8.188977 11 N s 111 8.046561 5 C s
109 -5.650218 5 C py 136 5.672692 6 C s
226 -4.620236 9 C pz 43 -4.139081 2 N s
285 -4.046418 11 N s 169 -3.915666 7 C s
Vector 232 Occ=0.000000D+00 E= 1.732189D+00
MO Center= 3.4D-01, -3.2D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.870150 9 C s 108 -4.966265 5 C px
281 4.784173 11 N s 41 -4.690391 2 N py
109 4.589714 5 C py 39 -4.313220 2 N s
194 -4.238360 8 C s 111 -4.201403 5 C s
110 -4.039703 5 C pz 255 -3.968382 10 C pz
Vector 233 Occ=0.000000D+00 E= 1.747942D+00
MO Center= 1.0D+00, -2.4D-01, 9.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.338230 8 C s 225 -7.362878 9 C py
226 -5.735169 9 C pz 255 -5.762910 10 C pz
196 -5.437225 8 C py 253 -4.563305 10 C px
109 3.828068 5 C py 227 -3.301072 9 C s
169 3.283845 7 C s 223 -3.263241 9 C s
Vector 234 Occ=0.000000D+00 E= 1.756569D+00
MO Center= 4.4D-01, 5.8D-01, 1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.735817 8 C s 225 -3.846311 9 C py
226 -3.133317 9 C pz 196 -2.926039 8 C py
255 -2.794189 10 C pz 223 -2.280753 9 C s
165 -2.170058 7 C s 253 -2.045356 10 C px
238 1.936083 9 C dxy 169 1.902085 7 C s
Vector 235 Occ=0.000000D+00 E= 1.793450D+00
MO Center= 9.9D-01, -4.5D-01, 1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.881568 10 C s 285 -8.897076 11 N s
39 8.633993 2 N s 107 -7.460872 5 C s
226 5.696639 9 C pz 197 -5.621228 8 C pz
194 5.590305 8 C s 223 -5.374596 9 C s
165 -4.912689 7 C s 224 4.766668 9 C px
Vector 236 Occ=0.000000D+00 E= 1.812741D+00
MO Center= -3.7D-01, 3.6D-02, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -13.248458 10 C s 223 12.221200 9 C s
39 -10.987727 2 N s 281 10.419106 11 N s
226 -7.632055 9 C pz 224 -7.483460 9 C px
107 7.295874 5 C s 109 -6.733524 5 C py
194 -5.918342 8 C s 197 5.215603 8 C pz
Vector 237 Occ=0.000000D+00 E= 1.842379D+00
MO Center= -6.9D-02, -1.3D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.593445 2 N s 252 -12.009379 10 C s
225 -9.925392 9 C py 255 -8.077176 10 C pz
110 7.950128 5 C pz 109 7.626793 5 C py
223 6.065076 9 C s 226 -5.904294 9 C pz
42 5.673420 2 N pz 136 -5.344404 6 C s
Vector 238 Occ=0.000000D+00 E= 1.858475D+00
MO Center= -2.5D-01, -2.3D-01, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.648888 2 N s 252 -4.883487 10 C s
285 4.748054 11 N s 110 4.162919 5 C pz
165 3.406883 7 C s 227 -3.221594 9 C s
136 -3.070296 6 C s 270 -2.793952 10 C dyz
108 2.619015 5 C px 42 2.469688 2 N pz
Vector 239 Occ=0.000000D+00 E= 1.898259D+00
MO Center= -2.1D-01, 1.1D+00, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.070884 6 C s 165 -7.627468 7 C s
252 7.311449 10 C s 107 -7.063474 5 C s
223 -5.733711 9 C s 197 -3.715699 8 C pz
39 3.661797 2 N s 194 3.485984 8 C s
168 3.463183 7 C pz 183 3.425819 7 C dyz
Vector 240 Occ=0.000000D+00 E= 1.922391D+00
MO Center= -7.9D-01, -7.8D-02, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.807325 2 N dxx 86 0.738602 3 O dyz
122 0.711744 5 C dxy 39 -0.615854 2 N s
58 -0.616088 2 N dzz 83 -0.603022 3 O dxy
295 -0.570871 11 N dxx 209 -0.557627 8 C dxy
82 0.545169 3 O dxx 326 -0.541959 12 O dxz
Vector 241 Occ=0.000000D+00 E= 1.939274D+00
MO Center= -9.9D-01, -2.9D-02, -1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.054798 2 N s 111 8.927852 5 C s
107 -7.304710 5 C s 252 5.811341 10 C s
169 -4.617987 7 C s 136 4.560720 6 C s
122 4.321177 5 C dxy 35 -3.906658 2 N s
226 3.478550 9 C pz 138 -3.364280 6 C py
Vector 242 Occ=0.000000D+00 E= 1.947720D+00
MO Center= 1.9D-01, 2.4D-01, 3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.859254 2 N s 111 1.532282 5 C s
252 1.408891 10 C s 107 -1.233292 5 C s
154 0.961254 6 C dyz 53 -0.955498 2 N dxx
226 0.907218 9 C pz 136 0.886913 6 C s
169 -0.832890 7 C s 295 -0.791835 11 N dxx
Vector 243 Occ=0.000000D+00 E= 1.992554D+00
MO Center= 3.4D-01, 6.8D-01, 8.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.428305 10 C s 165 9.257322 7 C s
136 -8.364514 6 C s 107 7.839197 5 C s
223 7.026458 9 C s 281 -5.866435 11 N s
197 4.735668 8 C pz 211 -4.218960 8 C dyy
167 -4.171347 7 C py 190 -4.183350 8 C s
Vector 244 Occ=0.000000D+00 E= 2.066638D+00
MO Center= -1.5D-01, -3.6D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.580111 2 N s 252 -5.543176 10 C s
111 5.463735 5 C s 68 -4.014184 3 O s
43 -3.524810 2 N s 281 -3.359463 11 N s
110 3.341666 5 C pz 41 3.269241 2 N py
108 2.715567 5 C px 227 -2.613466 9 C s
Vector 245 Occ=0.000000D+00 E= 2.090246D+00
MO Center= -2.6D-01, -1.7D-01, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.849870 5 C s 169 -4.827114 7 C s
269 -4.400677 10 C dyy 409 4.298726 17 H s
39 3.028816 2 N s 126 3.009842 5 C dzz
223 2.982172 9 C s 248 -2.962165 10 C s
252 -2.951859 10 C s 125 2.796422 5 C dyz
Vector 246 Occ=0.000000D+00 E= 2.091205D+00
MO Center= -1.1D+00, -8.0D-01, -1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.514715 2 N dxy 126 -1.468740 5 C dzz
169 1.397761 7 C s 409 -1.383191 17 H s
111 -1.351847 5 C s 269 1.283043 10 C dyy
25 1.232240 1 O dxy 56 1.116208 2 N dyy
124 -1.043248 5 C dyy 42 0.938472 2 N pz
Vector 247 Occ=0.000000D+00 E= 2.130969D+00
MO Center= -4.6D-01, 4.4D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 8.078594 15 H s 132 -6.458145 6 C s
223 6.379404 9 C s 182 5.788228 7 C dyy
281 5.619416 11 N s 399 -5.600670 16 H s
152 -5.428407 6 C dxz 161 4.947688 7 C s
150 -4.810358 6 C dxx 151 4.614158 6 C dxy
Vector 248 Occ=0.000000D+00 E= 2.139959D+00
MO Center= 1.2D+00, -2.9D-01, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 1.497228 9 C s 296 -1.469884 11 N dxy
299 1.431586 11 N dyz 325 -1.347765 12 O dxy
389 1.245005 15 H s 252 -1.213666 10 C s
182 1.207136 7 C dyy 255 -1.148168 10 C pz
241 1.123646 9 C dyz 298 -1.059916 11 N dyy
Vector 249 Occ=0.000000D+00 E= 2.163131D+00
MO Center= 1.3D+00, -3.8D-01, 1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 -1.241981 12 O dxz 209 1.205950 8 C dxy
295 -1.126746 11 N dxx 300 1.110595 11 N dzz
296 -1.041008 11 N dxy 241 -1.024559 9 C dyz
297 -1.026593 11 N dxz 238 0.903699 9 C dxy
213 -0.791070 8 C dzz 310 -0.774311 12 O s
Vector 250 Occ=0.000000D+00 E= 2.193238D+00
MO Center= 1.1D+00, -6.5D-01, 1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.977712 11 N s 285 5.096619 11 N s
252 4.441903 10 C s 295 -3.887269 11 N dxx
269 -3.637006 10 C dyy 228 -3.421081 9 C px
230 -3.404861 9 C pz 298 -3.362393 11 N dyy
248 -3.306799 10 C s 277 -3.320909 11 N s
Vector 251 Occ=0.000000D+00 E= 2.206934D+00
MO Center= 1.3D-01, -2.6D-03, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.514449 2 N s 111 7.139573 5 C s
252 -6.924585 10 C s 110 5.159263 5 C pz
409 -5.018159 17 H s 223 4.408120 9 C s
269 4.405633 10 C dyy 125 -4.151069 5 C dyz
43 -3.976143 2 N s 108 3.802759 5 C px
Vector 252 Occ=0.000000D+00 E= 2.257303D+00
MO Center= -1.6D+00, 1.7D-01, -2.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.001458 3 O s 89 -7.274299 4 H s
39 -4.710475 2 N s 70 -3.368832 3 O py
71 -3.109319 3 O pz 241 2.984589 9 C dyz
409 -2.962729 17 H s 194 -2.802826 8 C s
225 2.795629 9 C py 107 2.705652 5 C s
Vector 253 Occ=0.000000D+00 E= 2.357071D+00
MO Center= -7.3D-01, 2.8D-01, -7.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.707405 3 O s 252 7.584869 10 C s
389 7.142092 15 H s 165 -7.105864 7 C s
399 -6.997309 16 H s 182 6.767197 7 C dyy
111 6.236845 5 C s 72 -5.271055 3 O s
152 -4.817826 6 C dxz 154 4.768884 6 C dyz
Vector 254 Occ=0.000000D+00 E= 2.414651D+00
MO Center= 7.8D-01, -9.1D-01, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.407892 5 C s 339 6.999148 13 O s
227 -4.549112 9 C s 284 -3.870383 11 N pz
310 -3.728313 12 O s 342 -2.941776 13 O pz
169 -2.745677 7 C s 109 2.720686 5 C py
282 2.700358 11 N px 283 2.647934 11 N py
Vector 255 Occ=0.000000D+00 E= 2.417581D+00
MO Center= 3.4D-01, -5.0D-01, -4.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.080230 5 C s 227 -7.549195 9 C s
310 5.655675 12 O s 39 5.192946 2 N s
10 -4.826542 1 O s 109 4.838292 5 C py
41 -4.624938 2 N py 136 -4.574378 6 C s
282 -4.057739 11 N px 142 3.103340 6 C py
Vector 256 Occ=0.000000D+00 E= 2.432894D+00
MO Center= -4.3D-01, -1.1D+00, -1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.309215 1 O s 111 7.135362 5 C s
41 5.351247 2 N py 39 -5.037221 2 N s
12 4.373865 1 O py 227 -4.095848 9 C s
43 3.742124 2 N s 72 -3.710873 3 O s
310 3.414337 12 O s 169 -3.355675 7 C s
Vector 257 Occ=0.000000D+00 E= 2.495015D+00
MO Center= 7.9D-01, 9.1D-01, 1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.066774 14 O s 223 -5.661549 9 C s
212 -4.751808 8 C dyz 285 4.393000 11 N s
197 -3.607883 8 C pz 371 -3.069805 14 O pz
339 2.764383 13 O s 310 2.708532 12 O s
209 -2.600439 8 C dxy 241 -2.573095 9 C dyz
Vector 258 Occ=0.000000D+00 E= 2.510846D+00
MO Center= 2.5D-01, 1.9D-01, 4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.099645 14 O s 136 -5.500540 6 C s
223 4.404085 9 C s 194 -4.215352 8 C s
154 -4.125109 6 C dyz 107 3.983083 5 C s
389 -3.540097 15 H s 125 -3.430645 5 C dyz
399 3.090304 16 H s 151 -2.928605 6 C dxy
Vector 259 Occ=0.000000D+00 E= 2.519503D+00
MO Center= 7.9D-02, -2.1D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.924463 7 C s 111 -8.674710 5 C s
285 7.614292 11 N s 165 -7.445712 7 C s
136 7.108350 6 C s 223 -6.640799 9 C s
107 -5.357728 5 C s 230 -5.177428 9 C pz
252 5.116254 10 C s 281 -4.813341 11 N s
Vector 260 Occ=0.000000D+00 E= 2.540462D+00
MO Center= -3.7D-01, 5.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.783712 7 C s 368 -5.596696 14 O s
197 4.865841 8 C pz 169 -4.321444 7 C s
154 -4.291374 6 C dyz 389 -4.055395 15 H s
223 4.000280 9 C s 182 -3.970222 7 C dyy
399 3.932197 16 H s 72 3.887494 3 O s
Vector 261 Occ=0.000000D+00 E= 2.544544D+00
MO Center= 5.9D-02, 4.3D-01, 2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -2.968720 13 O s 310 2.900035 12 O s
282 -2.371703 11 N px 284 1.898739 11 N pz
368 1.641016 14 O s 165 -1.582529 7 C s
311 -1.564061 12 O px 283 -1.272749 11 N py
342 1.168616 13 O pz 197 -1.106814 8 C pz
Vector 262 Occ=0.000000D+00 E= 2.567715D+00
MO Center= 9.4D-01, -4.9D-01, 9.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.781342 11 N s 111 -7.620108 5 C s
223 7.396899 9 C s 368 -5.061082 14 O s
169 4.539134 7 C s 252 -4.161063 10 C s
190 3.319936 8 C s 230 -3.312442 9 C pz
314 -3.111909 12 O s 343 -3.095301 13 O s
Vector 263 Occ=0.000000D+00 E= 2.595612D+00
MO Center= -5.8D-01, -5.8D-01, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.368828 5 C s 252 5.828368 10 C s
409 5.463454 17 H s 269 -5.430377 10 C dyy
123 4.300100 5 C dxz 68 4.029737 3 O s
39 -3.893323 2 N s 169 -3.878099 7 C s
223 -3.855423 9 C s 57 -3.474640 2 N dyz
Vector 264 Occ=0.000000D+00 E= 2.681134D+00
MO Center= -1.8D+00, 1.3D-01, -2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.695024 3 O s 43 7.362777 2 N s
136 -6.166165 6 C s 227 6.029831 9 C s
39 5.860204 2 N s 165 5.034529 7 C s
399 4.720696 16 H s 223 4.686376 9 C s
111 -4.441471 5 C s 182 -3.990513 7 C dyy
Vector 265 Occ=0.000000D+00 E= 2.719071D+00
MO Center= -6.9D-01, 1.3D+00, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.848578 7 C px 104 -0.684039 5 C px
164 -0.640676 7 C pz 158 -0.631758 7 C px
133 0.589697 6 C px 106 0.519783 5 C pz
100 0.476918 5 C px 160 0.475691 7 C pz
135 -0.453566 6 C pz 129 -0.447755 6 C px
Vector 266 Occ=0.000000D+00 E= 2.748602D+00
MO Center= -6.5D-01, 6.2D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.893585 6 C px 314 0.787687 12 O s
310 0.738272 12 O s 249 -0.730174 10 C px
135 -0.675699 6 C pz 129 -0.631354 6 C px
339 -0.627498 13 O s 282 -0.566962 11 N px
104 0.564066 5 C px 251 0.556778 10 C pz
Vector 267 Occ=0.000000D+00 E= 2.784756D+00
MO Center= 7.3D-02, 3.4D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.962838 8 C px 193 -0.727449 8 C pz
104 -0.682583 5 C px 343 0.669629 13 O s
187 -0.643551 8 C px 249 -0.629812 10 C px
112 0.582356 5 C px 220 0.546448 9 C px
106 0.507687 5 C pz 228 0.506849 9 C px
Vector 268 Occ=0.000000D+00 E= 2.834260D+00
MO Center= 3.7D-01, 3.7D-01, 7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.700183 12 O s 286 -1.322443 11 N px
343 -1.322833 13 O s 288 1.076287 11 N pz
220 -0.951619 9 C px 222 0.711088 9 C pz
287 -0.690186 11 N py 191 0.685778 8 C px
339 0.672171 13 O s 310 -0.656640 12 O s
Vector 269 Occ=0.000000D+00 E= 2.860533D+00
MO Center= -7.7D-01, 9.3D-01, -5.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.598991 2 N s 227 -6.353369 9 C s
389 -4.620293 15 H s 111 3.922060 5 C s
110 3.870298 5 C pz 136 -3.235234 6 C s
200 -2.939132 8 C py 196 -2.659753 8 C py
194 2.562147 8 C s 138 2.424146 6 C py
Vector 270 Occ=0.000000D+00 E= 2.920152D+00
MO Center= -1.5D-01, 2.6D-01, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 7.131101 9 C s 252 6.651848 10 C s
223 -5.342514 9 C s 14 -5.145841 1 O s
169 -5.119699 7 C s 254 4.869321 10 C py
200 4.119296 8 C py 409 4.098882 17 H s
45 -3.859956 2 N py 72 3.696573 3 O s
Vector 271 Occ=0.000000D+00 E= 2.931639D+00
MO Center= -5.4D-01, 1.1D+00, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.971917 10 C s 169 6.961022 7 C s
39 -6.034003 2 N s 111 -4.473211 5 C s
110 -4.409016 5 C pz 254 4.114227 10 C py
399 4.044933 16 H s 167 -3.207670 7 C py
409 2.997848 17 H s 223 -2.916601 9 C s
Vector 272 Occ=0.000000D+00 E= 2.992749D+00
MO Center= -2.5D-01, 5.4D-01, -3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -0.917652 12 O s 339 0.870755 13 O s
282 0.850998 11 N px 343 0.834907 13 O s
284 -0.654893 11 N pz 133 0.607884 6 C px
314 -0.607124 12 O s 162 -0.598626 7 C px
220 -0.596859 9 C px 249 0.579507 10 C px
Vector 273 Occ=0.000000D+00 E= 2.999323D+00
MO Center= -3.5D-01, 8.0D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.731310 12 O s 343 -0.823162 13 O s
227 -0.799329 9 C s 111 0.788299 5 C s
285 -0.747742 11 N s 286 -0.664803 11 N px
288 0.657282 11 N pz 282 -0.537356 11 N px
287 -0.525351 11 N py 230 -0.450229 9 C pz
Vector 274 Occ=0.000000D+00 E= 3.062861D+00
MO Center= 1.4D-02, 4.9D-01, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.710619 2 N s 169 3.903655 7 C s
68 3.845824 3 O s 72 -3.798471 3 O s
165 -3.188074 7 C s 310 -3.172951 12 O s
339 -3.116983 13 O s 285 -2.798076 11 N s
227 -2.745816 9 C s 343 2.614647 13 O s
Vector 275 Occ=0.000000D+00 E= 3.084684D+00
MO Center= -7.6D-02, 6.8D-01, 3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.548587 13 O s 314 -2.685058 12 O s
339 -2.276527 13 O s 286 1.865992 11 N px
310 1.643224 12 O s 111 1.392221 5 C s
288 -1.322214 11 N pz 227 -0.874441 9 C s
287 0.848455 11 N py 220 0.687130 9 C px
Vector 276 Occ=0.000000D+00 E= 3.112561D+00
MO Center= 7.2D-01, -6.0D-03, 1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.481469 9 C s 339 5.615878 13 O s
111 -5.562250 5 C s 285 5.193659 11 N s
343 -4.841435 13 O s 368 -4.807611 14 O s
310 4.656355 12 O s 194 -4.529562 8 C s
314 -3.702865 12 O s 43 -2.925689 2 N s
Vector 277 Occ=0.000000D+00 E= 3.125661D+00
MO Center= 1.7D+00, -1.0D+00, 1.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -11.378420 13 O s 314 11.315328 12 O s
339 8.826676 13 O s 310 -8.671454 12 O s
286 -6.023442 11 N px 288 4.441057 11 N pz
287 -2.897390 11 N py 356 -2.169127 13 O dyy
358 -2.179009 13 O dzz 353 -2.138781 13 O dxx
Vector 278 Occ=0.000000D+00 E= 3.130025D+00
MO Center= 1.9D-01, -6.3D-01, -3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -13.242954 9 C s 111 12.436851 5 C s
43 -8.962992 2 N s 14 8.199365 1 O s
10 -6.493681 1 O s 310 -5.198832 12 O s
142 5.076153 6 C py 200 -4.867403 8 C py
314 4.768167 12 O s 172 4.426002 7 C pz
Vector 279 Occ=0.000000D+00 E= 3.156617D+00
MO Center= -1.5D+00, -5.7D-01, -2.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.854253 1 O s 72 -10.933552 3 O s
10 -10.082900 1 O s 68 9.257376 3 O s
45 8.139399 2 N py 169 6.900174 7 C s
111 -6.518487 5 C s 252 4.939808 10 C s
285 4.239952 11 N s 223 -3.960015 9 C s
Vector 280 Occ=0.000000D+00 E= 3.170165D+00
MO Center= 5.3D-01, 1.4D+00, 1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 15.520052 14 O s 165 -13.706549 7 C s
223 -13.322941 9 C s 252 12.497175 10 C s
136 9.519331 6 C s 197 -7.432678 8 C pz
107 -7.318144 5 C s 194 7.025054 8 C s
111 5.697869 5 C s 254 5.218309 10 C py
Vector 281 Occ=0.000000D+00 E= 3.214717D+00
MO Center= -2.5D-01, 6.3D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.088081 9 C s 43 5.038874 2 N s
136 -4.637502 6 C s 72 -3.404701 3 O s
254 -2.699684 10 C py 169 2.628005 7 C s
111 -2.514820 5 C s 110 2.403909 5 C pz
39 2.263761 2 N s 241 2.157546 9 C dyz
Vector 282 Occ=0.000000D+00 E= 3.222937D+00
MO Center= -1.6D-01, 2.7D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.100241 13 O s 310 1.034399 12 O s
261 0.752791 10 C dxy 252 -0.680515 10 C s
282 -0.622608 11 N px 267 -0.587619 10 C dxy
226 -0.505092 9 C pz 264 -0.469824 10 C dyz
197 0.423141 8 C pz 223 0.417879 9 C s
Vector 283 Occ=0.000000D+00 E= 3.235517D+00
MO Center= -2.8D-01, 5.9D-01, -2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.449126 9 C s 72 -2.956119 3 O s
14 2.550079 1 O s 223 -2.459229 9 C s
368 2.421171 14 O s 169 -2.382370 7 C s
45 2.352826 2 N py 252 -2.341318 10 C s
200 2.315676 8 C py 68 1.904856 3 O s
Vector 284 Occ=0.000000D+00 E= 3.241595D+00
MO Center= -2.9D-01, 1.1D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.735231 5 C s 43 -8.207852 2 N s
169 -7.539981 7 C s 252 7.067708 10 C s
285 -6.131054 11 N s 14 5.940992 1 O s
10 -4.413839 1 O s 39 -4.351049 2 N s
230 3.669380 9 C pz 110 -3.555416 5 C pz
Vector 285 Occ=0.000000D+00 E= 3.247615D+00
MO Center= -2.1D-01, 5.3D-01, 6.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.502750 5 C s 310 -2.612669 12 O s
43 -2.412285 2 N s 169 -2.333415 7 C s
339 1.703475 13 O s 285 -1.462078 11 N s
14 1.370485 1 O s 252 1.307361 10 C s
314 1.307637 12 O s 10 -1.127702 1 O s
Vector 286 Occ=0.000000D+00 E= 3.269945D+00
MO Center= -6.6D-01, 5.3D-01, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 16.836591 5 C s 169 -7.843385 7 C s
227 -7.876446 9 C s 43 -6.085641 2 N s
72 5.308929 3 O s 68 -5.022467 3 O s
142 4.894368 6 C py 194 4.544625 8 C s
39 3.471033 2 N s 172 3.302590 7 C pz
Vector 287 Occ=0.000000D+00 E= 3.291284D+00
MO Center= -3.1D-01, 1.0D+00, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 1.113072 13 O s 310 -0.964030 12 O s
282 0.666388 11 N px 116 0.604809 5 C dxy
122 -0.602829 5 C dxy 207 -0.587933 8 C dzz
202 0.549204 8 C dxx 284 -0.535737 11 N pz
148 0.523828 6 C dyz 145 -0.510663 6 C dxy
Vector 288 Occ=0.000000D+00 E= 3.295629D+00
MO Center= -4.6D-01, 8.1D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.632152 14 O s 39 4.048185 2 N s
136 4.050051 6 C s 165 -3.612975 7 C s
223 -3.470266 9 C s 197 -3.037600 8 C pz
167 2.942826 7 C py 43 -2.877891 2 N s
111 2.630197 5 C s 169 -2.579708 7 C s
Vector 289 Occ=0.000000D+00 E= 3.352521D+00
MO Center= -8.7D-02, 6.3D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.460559 6 C s 227 8.485014 9 C s
169 -8.088155 7 C s 252 -6.182555 10 C s
109 -5.034619 5 C py 167 4.598888 7 C py
138 -4.351159 6 C py 200 4.350868 8 C py
229 4.065687 9 C py 108 3.513937 5 C px
Vector 290 Occ=0.000000D+00 E= 3.369743D+00
MO Center= -8.7D-02, 8.2D-01, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 0.835544 8 C dxy 209 -0.741889 8 C dxy
224 -0.733410 9 C px 339 -0.660279 13 O s
310 0.589874 12 O s 212 0.582616 8 C dyz
227 -0.584410 9 C s 225 -0.569796 9 C py
116 -0.552374 5 C dxy 226 0.552325 9 C pz
Vector 291 Occ=0.000000D+00 E= 3.372287D+00
MO Center= -7.8D-02, 2.1D-01, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.481628 5 C s 194 -9.866229 8 C s
252 -8.872734 10 C s 136 -7.758186 6 C s
165 6.372712 7 C s 223 6.272436 9 C s
254 -5.667563 10 C py 285 4.207257 11 N s
110 3.838198 5 C pz 167 -3.836766 7 C py
Vector 292 Occ=0.000000D+00 E= 3.406780D+00
MO Center= -3.7D-01, 6.0D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -6.076772 9 C s 107 5.941534 5 C s
111 5.395778 5 C s 165 4.093786 7 C s
43 -3.963365 2 N s 109 -3.963789 5 C py
252 -3.934614 10 C s 255 3.261428 10 C pz
142 3.085858 6 C py 108 2.941987 5 C px
Vector 293 Occ=0.000000D+00 E= 3.419074D+00
MO Center= -1.3D-01, 8.0D-01, 2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.750137 8 C s 136 4.271174 6 C s
109 -3.788093 5 C py 227 3.785838 9 C s
138 -2.777390 6 C py 252 -2.535084 10 C s
230 2.326776 9 C pz 111 -2.233745 5 C s
399 -2.114708 16 H s 165 -2.084888 7 C s
Vector 294 Occ=0.000000D+00 E= 3.422931D+00
MO Center= -4.9D-02, 9.1D-01, 4.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.048155 12 O s 339 -2.003437 13 O s
194 1.873149 8 C s 136 1.380540 6 C s
109 -1.246618 5 C py 209 -1.074265 8 C dxy
252 -0.974686 10 C s 282 -0.967149 11 N px
238 -0.927627 9 C dxy 284 0.904419 11 N pz
Vector 295 Occ=0.000000D+00 E= 3.433149D+00
MO Center= -2.8D-01, 4.2D-01, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.504623 12 O s 339 -1.338038 13 O s
314 -0.773570 12 O s 282 -0.756810 11 N px
121 0.704834 5 C dxx 343 0.672104 13 O s
125 0.656127 5 C dyz 209 -0.642644 8 C dxy
238 -0.637841 9 C dxy 136 0.623795 6 C s
Vector 296 Occ=0.000000D+00 E= 3.446629D+00
MO Center= -4.6D-01, 9.5D-01, -8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 9.563745 7 C s 252 -4.876284 10 C s
136 -4.764164 6 C s 194 -4.678220 8 C s
223 4.432525 9 C s 167 -3.812570 7 C py
139 -3.534223 6 C pz 197 3.158547 8 C pz
39 3.114022 2 N s 110 2.792848 5 C pz
Vector 297 Occ=0.000000D+00 E= 3.495456D+00
MO Center= -9.1D-02, 7.4D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.304604 6 C s 107 -7.843100 5 C s
165 -7.703711 7 C s 223 -6.983304 9 C s
252 6.711404 10 C s 111 -5.687143 5 C s
109 -5.478550 5 C py 254 4.393014 10 C py
43 -4.335277 2 N s 110 -3.768704 5 C pz
Vector 298 Occ=0.000000D+00 E= 3.502525D+00
MO Center= -1.7D-01, 5.0D-01, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.525344 12 O s 339 -1.397495 13 O s
136 -0.904767 6 C s 241 -0.794616 9 C dyz
314 -0.712612 12 O s 266 0.692507 10 C dxx
169 -0.638304 7 C s 223 0.615787 9 C s
232 -0.617572 9 C dxy 224 -0.601724 9 C px
Vector 299 Occ=0.000000D+00 E= 3.515139D+00
MO Center= -3.9D-01, 6.5D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.977407 12 O s 339 -1.889126 13 O s
282 -1.408171 11 N px 154 -1.017369 6 C dyz
284 0.988419 11 N pz 122 0.854788 5 C dxy
314 -0.853552 12 O s 343 0.725831 13 O s
123 0.714937 5 C dxz 151 0.684215 6 C dxy
Vector 300 Occ=0.000000D+00 E= 3.529000D+00
MO Center= -4.6D-01, 5.6D-01, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -7.878035 9 C s 169 7.653876 7 C s
200 -4.456605 8 C py 229 -4.265759 9 C py
136 3.784560 6 C s 41 3.377860 2 N py
224 3.381189 9 C px 125 3.233916 5 C dyz
154 3.155525 6 C dyz 170 3.167378 7 C px
Vector 301 Occ=0.000000D+00 E= 3.567351D+00
MO Center= -2.4D-01, 4.8D-01, -6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.321984 8 C s 223 -7.332025 9 C s
165 -5.677059 7 C s 43 -4.195223 2 N s
252 3.557234 10 C s 107 3.340499 5 C s
197 -2.951421 8 C pz 255 2.683254 10 C pz
227 -2.549616 9 C s 389 2.420899 15 H s
Vector 302 Occ=0.000000D+00 E= 3.581145D+00
MO Center= -5.1D-02, 4.8D-02, -3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 1.215450 12 O s 343 -1.165031 13 O s
241 1.023215 9 C dyz 267 0.989125 10 C dxy
237 0.981987 9 C dxx 213 0.762050 8 C dzz
242 -0.716480 9 C dzz 270 -0.686101 10 C dyz
180 0.660825 7 C dxy 231 -0.661381 9 C dxx
Vector 303 Occ=0.000000D+00 E= 3.588882D+00
MO Center= -1.6D-02, 9.7D-01, 5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -10.480265 10 C s 223 9.590625 9 C s
107 8.605894 5 C s 194 -6.694744 8 C s
136 -6.246304 6 C s 165 5.891726 7 C s
254 -4.524124 10 C py 196 4.446857 8 C py
169 -4.007971 7 C s 167 -3.827869 7 C py
Vector 304 Occ=0.000000D+00 E= 3.629098D+00
MO Center= -2.5D-01, 5.7D-01, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.771360 8 C s 225 -1.491053 9 C py
266 -1.119063 10 C dxx 165 -1.016645 7 C s
184 -1.011526 7 C dzz 242 0.998896 9 C dzz
268 -0.973596 10 C dxz 125 -0.886904 5 C dyz
209 -0.886530 8 C dxy 223 -0.873007 9 C s
Vector 305 Occ=0.000000D+00 E= 3.633244D+00
MO Center= 1.3D-01, 2.3D-01, 3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.045755 8 C s 225 -6.064131 9 C py
165 -4.452380 7 C s 223 -4.330556 9 C s
136 3.591498 6 C s 196 -3.466371 8 C py
409 2.921076 17 H s 254 2.807689 10 C py
248 -2.748799 10 C s 197 -2.714754 8 C pz
Vector 306 Occ=0.000000D+00 E= 3.651622D+00
MO Center= -2.4D+00, -2.8D-01, -3.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.894343 4 H px 94 -0.676451 4 H pz
95 -0.516049 4 H px 228 0.409232 9 C px
97 0.395223 4 H pz 93 0.382270 4 H py
286 -0.369772 11 N px 343 -0.363715 13 O s
314 0.354698 12 O s 230 -0.343474 9 C pz
Vector 307 Occ=0.000000D+00 E= 3.681510D+00
MO Center= -2.0D-01, 3.6D-01, -6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.709899 11 N s 111 -4.208287 5 C s
223 -3.021625 9 C s 252 2.747873 10 C s
110 -2.717439 5 C pz 138 -2.400313 6 C py
270 -2.399385 10 C dyz 107 -2.359069 5 C s
219 2.252187 9 C s 225 2.236564 9 C py
Vector 308 Occ=0.000000D+00 E= 3.726256D+00
MO Center= -1.1D+00, -3.1D-01, -1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.140909 2 N px 112 -1.070679 5 C px
38 -0.863991 2 N pz 114 0.838057 5 C pz
32 -0.832737 2 N px 267 -0.816552 10 C dxy
339 0.802528 13 O s 44 0.790451 2 N px
343 -0.768104 13 O s 40 -0.701216 2 N px
Vector 309 Occ=0.000000D+00 E= 3.760149D+00
MO Center= -5.3D-01, 7.0D-01, -3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.222609 10 C s 138 -2.876117 6 C py
125 -2.822932 5 C dyz 41 -2.468654 2 N py
107 -2.421198 5 C s 169 2.268838 7 C s
180 2.269201 7 C dxy 197 -2.168351 8 C pz
124 -2.103596 5 C dyy 110 -2.029923 5 C pz
Vector 310 Occ=0.000000D+00 E= 3.819526D+00
MO Center= -2.5D-01, 6.8D-01, 4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -18.141789 8 C s 223 17.744153 9 C s
107 17.412925 5 C s 136 -14.892459 6 C s
165 14.455289 7 C s 252 -14.250711 10 C s
167 -6.674702 7 C py 254 -6.170359 10 C py
154 6.128260 6 C dyz 197 5.967140 8 C pz
Vector 311 Occ=0.000000D+00 E= 3.859185D+00
MO Center= -9.4D-01, 2.9D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.843000 7 C s 252 -8.367747 10 C s
136 -6.775615 6 C s 223 5.874859 9 C s
43 4.615043 2 N s 194 -4.219621 8 C s
107 3.926949 5 C s 226 -3.509511 9 C pz
39 3.402788 2 N s 254 -3.316969 10 C py
Vector 312 Occ=0.000000D+00 E= 3.870138D+00
MO Center= -1.2D+00, 2.3D+00, -3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.642082 15 H px 402 0.599673 16 H px
395 -0.539553 15 H px 405 -0.490971 16 H px
394 -0.471823 15 H pz 404 -0.455975 16 H pz
397 0.411698 15 H pz 150 -0.376699 6 C dxx
310 -0.377080 12 O s 407 0.376606 16 H pz
Vector 313 Occ=0.000000D+00 E= 3.889689D+00
MO Center= 2.1D-01, -1.3D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.863385 17 H px 415 -0.793860 17 H px
314 -0.691516 12 O s 267 -0.674679 10 C dxy
414 -0.648532 17 H pz 417 0.591385 17 H pz
339 0.574024 13 O s 261 0.568169 10 C dxy
286 0.570595 11 N px 228 -0.561636 9 C px
Vector 314 Occ=0.000000D+00 E= 3.919216D+00
MO Center= -7.0D-01, 4.6D-01, -6.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -4.950638 10 C s 194 -4.798913 8 C s
165 4.737349 7 C s 223 4.540948 9 C s
107 3.716712 5 C s 136 -3.659484 6 C s
254 -2.194222 10 C py 285 2.105329 11 N s
389 -2.076576 15 H s 43 -2.053725 2 N s
Vector 315 Occ=0.000000D+00 E= 3.923331D+00
MO Center= -1.1D+00, 2.2D+00, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -0.715252 13 O s 314 0.658430 12 O s
402 -0.635297 16 H px 392 0.598884 15 H px
405 0.593930 16 H px 395 -0.589411 15 H px
180 -0.500831 7 C dxy 404 0.476251 16 H pz
394 -0.456519 15 H pz 286 -0.450620 11 N px
Vector 316 Occ=0.000000D+00 E= 3.936550D+00
MO Center= -2.3D-01, 2.5D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.883607 10 C s 169 3.934471 7 C s
223 -3.896803 9 C s 269 -3.586187 10 C dyy
409 3.278540 17 H s 136 -3.159615 6 C s
109 2.980921 5 C py 248 -2.969238 10 C s
41 -2.875669 2 N py 108 -2.780859 5 C px
Vector 317 Occ=0.000000D+00 E= 3.970950D+00
MO Center= -4.2D-01, 5.3D-01, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.169228 6 C s 389 4.265563 15 H s
223 -4.014598 9 C s 132 -3.366517 6 C s
154 2.841453 6 C dyz 151 2.726681 6 C dxy
43 -2.550884 2 N s 150 -2.296298 6 C dxx
165 -2.175753 7 C s 270 -2.166303 10 C dyz
Vector 318 Occ=0.000000D+00 E= 4.004370D+00
MO Center= -9.1D-01, 1.9D-01, -1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.509315 7 C s 136 -4.210725 6 C s
43 -4.096279 2 N s 111 3.795788 5 C s
169 -3.508585 7 C s 107 3.178183 5 C s
399 2.981504 16 H s 161 -2.614769 7 C s
182 -2.611395 7 C dyy 125 2.321823 5 C dyz
Vector 319 Occ=0.000000D+00 E= 4.034023D+00
MO Center= -4.4D-02, 2.2D-01, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.550510 10 C s 107 -5.945801 5 C s
227 -5.012063 9 C s 226 3.968288 9 C pz
136 3.354017 6 C s 154 -3.308329 6 C dyz
111 3.200243 5 C s 255 3.068290 10 C pz
223 -2.813411 9 C s 389 -2.758697 15 H s
Vector 320 Occ=0.000000D+00 E= 4.048311D+00
MO Center= -7.6D-01, 5.8D-01, -6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 11.874230 6 C s 165 -11.834001 7 C s
107 -9.542339 5 C s 194 7.244814 8 C s
252 7.078196 10 C s 223 -6.632444 9 C s
132 -5.039675 6 C s 161 4.895307 7 C s
182 4.562330 7 C dyy 399 -4.371309 16 H s
Vector 321 Occ=0.000000D+00 E= 4.091582D+00
MO Center= -8.8D-01, 1.4D-01, -1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.712443 5 C s 223 -2.949348 9 C s
255 2.284887 10 C pz 194 2.052889 8 C s
43 -1.818721 2 N s 240 1.793144 9 C dyy
114 -1.725517 5 C pz 111 -1.698297 5 C s
165 -1.695130 7 C s 90 1.627309 4 H s
Vector 322 Occ=0.000000D+00 E= 4.105474D+00
MO Center= -1.4D-01, 3.5D-01, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.582654 10 C s 269 -3.914821 10 C dyy
248 -3.449192 10 C s 409 3.259038 17 H s
111 3.164553 5 C s 169 -2.918734 7 C s
136 -2.625936 6 C s 161 2.223517 7 C s
239 2.067252 9 C dxz 132 -2.048263 6 C s
Vector 323 Occ=0.000000D+00 E= 4.136550D+00
MO Center= -9.4D-01, 2.4D-01, -1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.459405 2 N s 194 -3.742036 8 C s
136 -3.709215 6 C s 248 3.629289 10 C s
165 3.348767 7 C s 409 -3.290019 17 H s
132 3.248690 6 C s 103 -2.994976 5 C s
190 2.985834 8 C s 269 2.806106 10 C dyy
Vector 324 Occ=0.000000D+00 E= 4.174264D+00
MO Center= 9.0D-01, -4.1D-01, 1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -3.993643 9 C s 165 3.735160 7 C s
252 3.099946 10 C s 154 2.677264 6 C dyz
227 2.602815 9 C s 136 -2.539649 6 C s
169 -2.470759 7 C s 399 -2.297450 16 H s
389 2.107106 15 H s 151 1.978177 6 C dxy
Vector 325 Occ=0.000000D+00 E= 4.179722D+00
MO Center= 9.6D-01, -3.2D-01, 9.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.686761 9 C s 165 -3.605956 7 C s
252 -3.425784 10 C s 227 -3.132436 9 C s
154 -2.777776 6 C dyz 169 2.791061 7 C s
136 2.383516 6 C s 389 -2.316058 15 H s
399 2.258074 16 H s 151 -2.196419 6 C dxy
Vector 326 Occ=0.000000D+00 E= 4.218762D+00
MO Center= -1.3D+00, 1.6D+00, -8.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.448897 7 C s 168 -5.166487 7 C pz
139 -4.877933 6 C pz 107 -4.655831 5 C s
196 4.101654 8 C py 138 -3.831099 6 C py
109 -3.420596 5 C py 108 3.154813 5 C px
166 -3.167643 7 C px 39 3.028433 2 N s
Vector 327 Occ=0.000000D+00 E= 4.253357D+00
MO Center= -1.1D+00, 1.2D+00, -7.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.101052 5 C s 169 -5.654326 7 C s
136 5.157838 6 C s 107 -4.481584 5 C s
125 -3.830768 5 C dyz 122 -3.392296 5 C dxy
109 -3.273407 5 C py 154 -2.766541 6 C dyz
138 -2.441287 6 C py 399 -2.227724 16 H s
Vector 328 Occ=0.000000D+00 E= 4.369684D+00
MO Center= -2.9D-01, -1.6D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 5.828737 5 C py 255 -5.798709 10 C pz
138 5.199101 6 C py 226 -4.913559 9 C pz
253 -4.511989 10 C px 169 4.334356 7 C s
223 4.349340 9 C s 225 -4.303463 9 C py
168 4.274372 7 C pz 139 4.123838 6 C pz
Vector 329 Occ=0.000000D+00 E= 4.378307D+00
MO Center= -1.7D-01, 4.4D-01, 1.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 7.066127 9 C dyz 194 6.240070 8 C s
223 -6.116044 9 C s 132 -5.283983 6 C s
268 -5.139555 10 C dxz 136 5.038419 6 C s
107 -4.958142 5 C s 122 -4.809265 5 C dxy
209 4.748369 8 C dxy 252 4.721295 10 C s
Vector 330 Occ=0.000000D+00 E= 4.484505D+00
MO Center= -3.6D-01, 5.9D-01, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.869345 10 C s 409 -4.155036 17 H s
389 3.730197 15 H s 165 -2.961335 7 C s
269 2.885841 10 C dyy 107 -2.710205 5 C s
194 2.685060 8 C s 227 2.465953 9 C s
111 -2.426365 5 C s 241 2.422354 9 C dyz
Vector 331 Occ=0.000000D+00 E= 4.600278D+00
MO Center= 2.3D-01, 3.0D-01, 4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.463256 16 H s 389 4.120013 15 H s
182 3.539825 7 C dyy 165 2.887763 7 C s
152 -2.840230 6 C dxz 151 2.791616 6 C dxy
107 -2.774786 5 C s 252 -2.440469 10 C s
111 -2.326910 5 C s 154 2.331047 6 C dyz
Vector 332 Occ=0.000000D+00 E= 4.685960D+00
MO Center= 1.4D+00, -7.9D-01, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
409 1.480421 17 H s 269 -1.298467 10 C dyy
290 1.164662 11 N dxy 239 1.137409 9 C dxz
241 -1.083255 9 C dyz 296 -0.977474 11 N dxy
227 0.912436 9 C s 285 -0.891785 11 N s
103 0.812731 5 C s 111 -0.789888 5 C s
Vector 333 Occ=0.000000D+00 E= 4.709066D+00
MO Center= 2.5D-01, 8.0D-02, 3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.818632 5 C s 409 -4.038717 17 H s
269 3.658406 10 C dyy 227 -2.872006 9 C s
103 -2.429794 5 C s 107 2.340673 5 C s
238 2.348287 9 C dxy 241 2.214142 9 C dyz
285 2.208285 11 N s 239 -2.015250 9 C dxz
Vector 334 Occ=0.000000D+00 E= 4.720733D+00
MO Center= 1.0D+00, -4.9D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.234850 11 N s 223 5.041802 9 C s
111 -4.590015 5 C s 252 -4.429088 10 C s
194 -3.586045 8 C s 224 -2.633824 9 C px
169 2.599233 7 C s 107 2.415846 5 C s
226 -2.282323 9 C pz 241 2.244977 9 C dyz
Vector 335 Occ=0.000000D+00 E= 4.735092D+00
MO Center= -1.4D+00, -4.5D-01, -2.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.932914 2 N dyz 47 0.918851 2 N dxx
57 -0.810305 2 N dyz 53 -0.769914 2 N dxx
52 -0.581758 2 N dzz 122 -0.570185 5 C dxy
125 0.484655 5 C dyz 58 0.462972 2 N dzz
69 -0.442214 3 O px 48 -0.419904 2 N dxy
Vector 336 Occ=0.000000D+00 E= 4.765174D+00
MO Center= -1.2D+00, -2.8D-01, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.101283 2 N s 39 -3.345235 2 N s
103 3.338596 5 C s 123 3.105974 5 C dxz
248 -3.081302 10 C s 126 2.817646 5 C dzz
132 -2.823295 6 C s 124 2.635127 5 C dyy
269 -2.543806 10 C dyy 409 2.532059 17 H s
Vector 337 Occ=0.000000D+00 E= 4.768112D+00
MO Center= -1.4D+00, -4.9D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -1.152887 2 N dxy 48 1.128319 2 N dxy
55 -0.937512 2 N dxz 126 0.935526 5 C dzz
49 0.818084 2 N dxz 56 -0.661628 2 N dyy
52 -0.641269 2 N dzz 43 0.633837 2 N s
50 0.532252 2 N dyy 103 0.523019 5 C s
Vector 338 Occ=0.000000D+00 E= 4.826440D+00
MO Center= 1.2D-01, 4.1D-01, 4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.080636 9 C s 111 -2.693257 5 C s
223 -2.540154 9 C s 200 2.109076 8 C py
252 1.878578 10 C s 165 -1.774477 7 C s
239 -1.504394 9 C dxz 172 -1.490663 7 C pz
241 1.473689 9 C dyz 238 1.290260 9 C dxy
Vector 339 Occ=0.000000D+00 E= 4.827724D+00
MO Center= 2.7D-01, 5.0D-02, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 2.629208 9 C s 111 -2.320359 5 C s
223 -2.099432 9 C s 200 1.696786 8 C py
165 -1.497193 7 C s 252 1.432352 10 C s
241 1.319160 9 C dyz 239 -1.180738 9 C dxz
172 -1.103787 7 C pz 238 1.101584 9 C dxy
Vector 340 Occ=0.000000D+00 E= 4.834632D+00
MO Center= -2.9D-01, -5.2D-01, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.989218 12 O s 343 -0.933747 13 O s
65 0.744383 3 O px 286 -0.664506 11 N px
252 0.649299 10 C s 288 0.608711 11 N pz
295 0.608987 11 N dxx 299 0.607286 11 N dyz
61 -0.601005 3 O px 67 -0.559898 3 O pz
Vector 341 Occ=0.000000D+00 E= 4.839399D+00
MO Center= 1.6D+00, -8.8D-01, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.496476 10 C s 226 2.230197 9 C pz
223 -2.079435 9 C s 169 -1.852603 7 C s
107 -1.702410 5 C s 194 -1.626063 8 C s
227 1.591791 9 C s 110 -1.504025 5 C pz
225 1.510899 9 C py 254 1.495954 10 C py
Vector 342 Occ=0.000000D+00 E= 4.861334D+00
MO Center= 1.1D+00, -1.1D+00, 9.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.261884 9 C s 308 0.714164 12 O py
337 -0.703142 13 O py 200 0.615883 8 C py
338 -0.610759 13 O pz 169 -0.598307 7 C s
309 0.583403 12 O pz 304 -0.580498 12 O py
333 0.580629 13 O py 111 -0.560658 5 C s
Vector 343 Occ=0.000000D+00 E= 4.872023D+00
MO Center= -6.3D-01, -1.4D+00, -1.6D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.985082 1 O px 3 -0.796571 1 O px
9 -0.743960 1 O pz 11 -0.713698 1 O px
5 0.601717 1 O pz 227 -0.581643 9 C s
13 0.537137 1 O pz 44 -0.505308 2 N px
15 0.451591 1 O px 46 0.434619 2 N pz
Vector 344 Occ=0.000000D+00 E= 4.931196D+00
MO Center= 1.6D+00, -9.5D-01, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.009927 5 C s 252 -2.580651 10 C s
227 -2.467343 9 C s 194 2.175616 8 C s
225 -1.821839 9 C py 226 -1.610806 9 C pz
172 1.477595 7 C pz 200 -1.432359 8 C py
114 1.337122 5 C pz 196 -1.262215 8 C py
Vector 345 Occ=0.000000D+00 E= 4.950856D+00
MO Center= 9.0D-01, 1.5D+00, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.167520 14 O px 343 -1.131590 13 O s
228 1.109644 9 C px 314 1.060000 12 O s
230 -1.029708 9 C pz 201 0.945988 8 C pz
361 -0.925844 14 O px 199 -0.911646 8 C px
227 -0.900463 9 C s 286 -0.887683 11 N px
Vector 346 Occ=0.000000D+00 E= 4.954081D+00
MO Center= -7.3D-01, -9.1D-01, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -4.499720 9 C s 111 4.202254 5 C s
269 -2.167107 10 C dyy 142 2.146906 6 C py
409 2.027801 17 H s 258 1.758054 10 C py
259 1.735888 10 C pz 229 -1.719406 9 C py
241 -1.541376 9 C dyz 14 -1.391020 1 O s
Vector 347 Occ=0.000000D+00 E= 4.990617D+00
MO Center= -2.7D-01, -8.6D-01, -8.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.817441 6 C s 111 2.329838 5 C s
169 -2.264548 7 C s 45 -1.973732 2 N py
14 -1.767062 1 O s 165 -1.743961 7 C s
194 1.700495 8 C s 68 -1.676715 3 O s
72 1.592877 3 O s 250 1.505594 10 C py
Vector 348 Occ=0.000000D+00 E= 5.015369D+00
MO Center= 2.9D-01, 4.2D-02, 4.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -2.504488 11 N s 281 2.380439 11 N s
125 2.358160 5 C dyz 270 -2.365083 10 C dyz
227 -2.162230 9 C s 169 2.144659 7 C s
200 -1.955590 8 C py 105 1.865949 5 C py
224 -1.867038 9 C px 151 1.803656 6 C dxy
Vector 349 Occ=0.000000D+00 E= 5.040713D+00
MO Center= 1.2D+00, -5.6D-01, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 8.510870 11 N s 281 -6.562319 11 N s
111 -5.016379 5 C s 169 4.440525 7 C s
252 3.463927 10 C s 223 -3.361769 9 C s
343 -2.835631 13 O s 314 -2.800070 12 O s
230 -2.752037 9 C pz 224 2.724827 9 C px
Vector 350 Occ=0.000000D+00 E= 5.081958D+00
MO Center= -7.4D-01, 1.7D+00, -7.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.833127 6 C dxz 182 -2.524778 7 C dyy
252 2.196234 10 C s 389 -2.179372 15 H s
183 -2.122495 7 C dyz 161 -2.060071 7 C s
223 -2.048795 9 C s 123 -1.884192 5 C dxz
155 1.817278 6 C dzz 132 1.717048 6 C s
Vector 351 Occ=0.000000D+00 E= 5.093143D+00
MO Center= 1.6D+00, -8.8D-01, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.535400 11 N dyz 295 1.519529 11 N dxx
310 -1.314596 12 O s 339 1.310637 13 O s
282 1.057927 11 N px 336 1.015135 13 O px
300 -0.932886 11 N dzz 284 -0.757709 11 N pz
309 -0.759285 12 O pz 293 -0.728319 11 N dyz
Vector 352 Occ=0.000000D+00 E= 5.210234D+00
MO Center= -1.4D+00, -3.3D-01, -2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.264890 2 N s 111 -4.307125 5 C s
169 3.057033 7 C s 110 2.584445 5 C pz
125 -2.436127 5 C dyz 72 2.381787 3 O s
285 2.291949 11 N s 55 2.065658 2 N dxz
154 -1.977742 6 C dyz 43 -1.958503 2 N s
Vector 353 Occ=0.000000D+00 E= 5.268001D+00
MO Center= -1.4D+00, -6.0D-01, -2.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.114505 2 N s 111 -2.455743 5 C s
122 2.307162 5 C dxy 54 -1.905001 2 N dxy
58 -1.734168 2 N dzz 10 -1.667547 1 O s
169 1.642802 7 C s 42 -1.608502 2 N pz
68 -1.522350 3 O s 107 -1.521270 5 C s
Vector 354 Occ=0.000000D+00 E= 5.322755D+00
MO Center= 6.1D-01, 1.4D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.077602 9 C s 169 -4.890603 7 C s
200 4.057583 8 C py 196 -3.851984 8 C py
225 -3.862590 9 C py 168 2.796816 7 C pz
212 2.605908 8 C dyz 138 2.588433 6 C py
166 2.512249 7 C px 172 -2.282265 7 C pz
Vector 355 Occ=0.000000D+00 E= 5.387688D+00
MO Center= -6.8D-01, -3.8D-01, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.393996 2 N s 125 3.337605 5 C dyz
154 2.674290 6 C dyz 109 2.564529 5 C py
122 2.345449 5 C dxy 72 -2.274637 3 O s
110 2.265058 5 C pz 252 -2.213877 10 C s
136 -2.190802 6 C s 57 2.021739 2 N dyz
Vector 356 Occ=0.000000D+00 E= 5.443100D+00
MO Center= 1.0D+00, -7.8D-01, 9.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.658047 2 N s 281 -3.691611 11 N s
241 2.750776 9 C dyz 297 -2.598894 11 N dxz
219 2.388211 9 C s 285 2.154887 11 N s
110 2.138042 5 C pz 296 1.874354 11 N dxy
136 -1.831067 6 C s 252 -1.772790 10 C s
Vector 357 Occ=0.000000D+00 E= 5.710402D+00
MO Center= -1.8D+00, -1.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.009068 2 N dyz 124 2.610456 5 C dyy
169 2.492138 7 C s 132 -2.473744 6 C s
136 2.470038 6 C s 123 -2.305983 5 C dxz
55 -1.725594 2 N dxz 125 1.721100 5 C dyz
269 1.663665 10 C dyy 41 1.548280 2 N py
Vector 358 Occ=0.000000D+00 E= 5.931259D+00
MO Center= -2.0D+00, -9.8D-04, -2.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.289121 2 N s 122 -2.266705 5 C dxy
110 2.043206 5 C pz 136 -1.937947 6 C s
109 1.916291 5 C py 125 -1.842287 5 C dyz
42 1.829842 2 N pz 54 1.802310 2 N dxy
67 1.536828 3 O pz 111 1.511408 5 C s
Vector 359 Occ=0.000000D+00 E= 6.047259D+00
MO Center= 1.8D+00, -1.0D+00, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -2.602761 11 N s 252 -2.465821 10 C s
223 2.445408 9 C s 277 2.063845 11 N s
107 1.878194 5 C s 194 -1.615308 8 C s
295 1.564909 11 N dxx 307 1.480471 12 O px
165 1.421161 7 C s 300 1.235779 11 N dzz
Vector 360 Occ=0.000000D+00 E= 6.216760D+00
MO Center= 6.1D-01, 1.3D+00, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.969188 5 C s 165 3.107042 7 C s
223 2.932841 9 C s 252 -2.787102 10 C s
212 -2.702003 8 C dyz 210 -2.441359 8 C dxz
399 -2.408300 16 H s 182 2.385433 7 C dyy
169 -2.276431 7 C s 241 -2.173018 9 C dyz
Vector 361 Occ=0.000000D+00 E= 6.225519D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 1.925046 11 N px 307 1.408106 12 O px
280 -1.389575 11 N pz 343 1.284014 13 O s
314 -1.262121 12 O s 324 -1.190915 12 O dxx
282 1.122743 11 N px 338 -1.078967 13 O pz
357 -1.082233 13 O dyz 279 0.897852 11 N py
Vector 362 Occ=0.000000D+00 E= 6.274318D+00
MO Center= -1.1D+00, -9.7D-01, -2.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.560571 6 C s 111 2.187442 5 C s
37 2.025059 2 N py 8 1.982487 1 O py
122 -1.954413 5 C dxy 223 -1.874103 9 C s
165 -1.715265 7 C s 56 -1.676771 2 N dyy
154 -1.654187 6 C dyz 43 -1.576855 2 N s
Vector 363 Occ=0.000000D+00 E= 6.556586D+00
MO Center= 1.9D+00, -1.2D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.034536 13 O dxy 349 0.849719 13 O dxz
321 0.659173 12 O dyy 323 -0.662350 12 O dzz
354 -0.493708 13 O dxy 355 -0.411079 13 O dxz
111 0.363954 5 C s 322 -0.340731 12 O dyz
327 -0.317887 12 O dyy 329 0.317796 12 O dzz
Vector 364 Occ=0.000000D+00 E= 6.563842D+00
MO Center= -1.3D+00, -1.5D+00, -2.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.896767 1 O dxx 23 -0.762622 1 O dzz
22 0.666854 1 O dyz 24 -0.443668 1 O dxx
29 0.372299 1 O dzz 80 0.343445 3 O dyz
20 0.333616 1 O dxz 28 -0.334306 1 O dyz
77 -0.333717 3 O dxy 76 0.218042 3 O dxx
Vector 365 Occ=0.000000D+00 E= 6.621298D+00
MO Center= 1.9D+00, -1.0D+00, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 1.188224 12 O dyz 282 0.915456 11 N px
310 -0.743211 12 O s 339 0.740829 13 O s
284 -0.649041 11 N pz 348 -0.613181 13 O dxy
328 -0.604263 12 O dyz 351 -0.576237 13 O dyz
347 0.561539 13 O dxx 354 0.467874 13 O dxy
Vector 366 Occ=0.000000D+00 E= 6.653157D+00
MO Center= 6.3D-01, -1.3D+00, 1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.274343 8 C s 227 -2.095174 9 C s
225 -2.067964 9 C py 169 1.868710 7 C s
196 -1.612228 8 C py 165 -1.520472 7 C s
223 -1.276081 9 C s 20 -1.157587 1 O dxz
200 -1.135495 8 C py 230 -0.997330 9 C pz
Vector 367 Occ=0.000000D+00 E= 6.666928D+00
MO Center= -2.0D+00, -5.7D-02, -2.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.061042 3 O dxy 81 -0.700530 3 O dzz
78 0.692627 3 O dxz 83 -0.622985 3 O dxy
19 0.538325 1 O dxy 87 0.407589 3 O dzz
84 -0.404623 3 O dxz 79 0.393715 3 O dyy
20 0.319220 1 O dxz 80 -0.312256 3 O dyz
Vector 368 Occ=0.000000D+00 E= 6.676491D+00
MO Center= 8.3D-01, 1.5D+00, 2.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 1.010902 14 O dyz 377 -0.898831 14 O dxy
376 0.700626 14 O dxx 343 0.654120 13 O s
386 -0.540880 14 O dyz 379 -0.512247 14 O dyy
285 -0.490090 11 N s 286 0.482688 11 N px
383 0.476522 14 O dxy 382 -0.373514 14 O dxx
Vector 369 Occ=0.000000D+00 E= 6.683423D+00
MO Center= 1.6D+00, -1.1D+00, 1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 3.415539 11 N s 226 -2.508315 9 C pz
252 -2.215316 10 C s 224 -1.896564 9 C px
281 1.794861 11 N s 322 1.244561 12 O dyz
195 1.054032 8 C px 197 1.035845 8 C pz
223 -0.962666 9 C s 136 0.926758 6 C s
Vector 370 Occ=0.000000D+00 E= 6.691956D+00
MO Center= 4.8D-01, -1.2D+00, -1.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.490426 10 C s 223 -2.917990 9 C s
225 2.473614 9 C py 255 1.627109 10 C pz
226 1.448436 9 C pz 196 1.337823 8 C py
285 1.265404 11 N s 20 -1.198073 1 O dxz
194 -1.196878 8 C s 253 1.056011 10 C px
Vector 371 Occ=0.000000D+00 E= 6.698914D+00
MO Center= -2.0D+00, 8.2D-02, -2.6D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.887637 3 O dyz 76 0.881961 3 O dxx
81 -0.559917 3 O dzz 82 -0.554309 3 O dxx
86 -0.553710 3 O dyz 77 -0.387241 3 O dxy
87 0.352251 3 O dzz 19 -0.341493 1 O dxy
23 0.323761 1 O dzz 79 -0.321941 3 O dyy
Vector 372 Occ=0.000000D+00 E= 6.756263D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.085930 12 O dxy 320 0.876969 12 O dxz
325 -0.783488 12 O dxy 352 -0.692080 13 O dzz
350 0.650641 13 O dyy 326 -0.626371 12 O dxz
296 -0.507984 11 N dxy 358 0.497895 13 O dzz
356 -0.463677 13 O dyy 351 -0.348520 13 O dyz
Vector 373 Occ=0.000000D+00 E= 6.780086D+00
MO Center= 1.1D+00, 1.2D+00, 2.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.832014 10 C s 226 2.087552 9 C pz
223 -1.938480 9 C s 209 -1.683249 8 C dxy
241 -1.536718 9 C dyz 255 1.489883 10 C pz
169 -1.456988 7 C s 225 1.323894 9 C py
165 -1.311552 7 C s 212 -1.272556 8 C dyz
Vector 374 Occ=0.000000D+00 E= 6.802747D+00
MO Center= -1.4D+00, -1.3D+00, -2.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.173127 1 O dxy 25 -0.839725 1 O dxy
22 -0.817072 1 O dyz 77 -0.587309 3 O dxy
28 0.582444 1 O dyz 20 0.567229 1 O dxz
21 0.541823 1 O dyy 26 -0.407369 1 O dxz
83 0.389655 3 O dxy 27 -0.385431 1 O dyy
Vector 375 Occ=0.000000D+00 E= 6.824241D+00
MO Center= 1.9D+00, -8.6D-01, 2.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 0.891630 12 O dxy 320 0.870989 12 O dxz
107 -0.783715 5 C s 325 -0.616328 12 O dxy
326 -0.606777 12 O dxz 268 -0.591316 10 C dxz
352 0.572462 13 O dzz 241 0.550287 9 C dyz
350 -0.552110 13 O dyy 348 -0.536709 13 O dxy
Vector 376 Occ=0.000000D+00 E= 6.854096D+00
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.952636 12 O dxz 349 0.947947 13 O dxz
319 0.895102 12 O dxy 282 -0.692047 11 N px
348 -0.632335 13 O dxy 326 0.599810 12 O dxz
325 -0.594844 12 O dxy 355 -0.592779 13 O dxz
310 0.571322 12 O s 339 -0.533825 13 O s
Vector 377 Occ=0.000000D+00 E= 6.889822D+00
MO Center= -1.7D+00, -7.8D-01, -2.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.263243 2 N s 252 -1.516912 10 C s
136 -1.439164 6 C s 223 1.395333 9 C s
43 1.311153 2 N s 109 1.202587 5 C py
111 -1.111584 5 C s 255 -1.075287 10 C pz
110 1.016862 5 C pz 19 0.974304 1 O dxy
Vector 378 Occ=0.000000D+00 E= 6.908557D+00
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.917581 14 O dzz 377 0.903771 14 O dxy
378 0.740958 14 O dxz 387 0.677489 14 O dzz
383 -0.661718 14 O dxy 376 0.655683 14 O dxx
384 -0.542176 14 O dxz 382 -0.481668 14 O dxx
209 -0.464753 8 C dxy 213 0.448399 8 C dzz
Vector 379 Occ=0.000000D+00 E= 7.029272D+00
MO Center= 1.6D+00, -1.1D+00, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.509593 5 C s 227 -1.686064 9 C s
169 -1.541310 7 C s 39 1.522228 2 N s
223 -1.245708 9 C s 194 1.173382 8 C s
281 -1.103500 11 N s 219 1.046883 9 C s
142 0.963077 6 C py 110 0.937040 5 C pz
Vector 380 Occ=0.000000D+00 E= 7.049901D+00
MO Center= -1.5D+00, -3.5D-01, -2.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.207830 2 N s 68 -1.866558 3 O s
110 1.816700 5 C pz 252 -1.772473 10 C s
109 1.410410 5 C py 78 1.338762 3 O dxz
42 1.318217 2 N pz 136 -1.315927 6 C s
255 -1.216742 10 C pz 223 1.189994 9 C s
Vector 381 Occ=0.000000D+00 E= 7.143856D+00
MO Center= -1.3D+00, 9.2D-02, -1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.239179 3 O s 109 2.572821 5 C py
136 -2.463034 6 C s 72 -1.995459 3 O s
252 1.975938 10 C s 41 -1.931923 2 N py
70 -1.794295 3 O py 40 1.768764 2 N px
43 1.769716 2 N s 10 -1.724121 1 O s
Vector 382 Occ=0.000000D+00 E= 7.168914D+00
MO Center= 3.0D-01, 1.3D+00, 1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.278538 3 O s 223 -2.495502 9 C s
212 -1.866951 8 C dyz 169 -1.753133 7 C s
252 1.640983 10 C s 72 -1.393697 3 O s
136 -1.245463 6 C s 89 -1.150619 4 H s
109 1.139446 5 C py 211 -1.112186 8 C dyy
Vector 383 Occ=0.000000D+00 E= 7.194998D+00
MO Center= 1.9D+00, -1.1D+00, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.656749 12 O s 339 -3.665693 13 O s
282 -2.345849 11 N px 284 1.703414 11 N pz
311 -1.570460 12 O px 342 1.247621 13 O pz
351 -1.186948 13 O dyz 283 -1.095523 11 N py
357 0.958139 13 O dyz 341 -0.940592 13 O py
Vector 384 Occ=0.000000D+00 E= 7.247381D+00
MO Center= 9.2D-01, 1.6D+00, 2.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.478295 14 O s 165 -6.273598 7 C s
223 -5.701044 9 C s 197 -4.721791 8 C pz
194 4.630478 8 C s 252 4.514613 10 C s
136 4.134149 6 C s 213 -3.095281 8 C dzz
371 -2.937702 14 O pz 190 -2.839973 8 C s
Vector 385 Occ=0.000000D+00 E= 7.264710D+00
MO Center= 9.6D-02, -1.2D+00, -5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.408021 1 O s 227 -2.816896 9 C s
285 2.828444 11 N s 41 2.696462 2 N py
310 2.214964 12 O s 339 2.196066 13 O s
252 -2.170203 10 C s 12 1.888187 1 O py
230 -1.760544 9 C pz 109 -1.692065 5 C py
Vector 386 Occ=0.000000D+00 E= 7.279563D+00
MO Center= 5.0D-01, -1.2D+00, -2.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.509860 11 N s 10 -3.813118 1 O s
169 2.966977 7 C s 230 -2.587517 9 C pz
339 2.546657 13 O s 310 2.531414 12 O s
41 -2.425493 2 N py 228 -2.407905 9 C px
111 -2.085922 5 C s 227 -1.951551 9 C s
Vector 387 Occ=0.000000D+00 E= 7.299852D+00
MO Center= -2.2D+00, 2.7D-01, -2.8D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.186901 2 N py 72 -2.038732 3 O s
89 -1.795622 4 H s 71 -1.760728 3 O pz
86 1.716657 3 O dyz 80 -1.639937 3 O dyz
111 -1.629394 5 C s 10 1.513777 1 O s
227 1.514089 9 C s 109 -1.272193 5 C py
Vector 388 Occ=0.000000D+00 E= 8.535219D+00
MO Center= -5.9D-01, 8.4D-01, -3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.647626 5 C s 132 4.442378 6 C s
169 -4.218989 7 C s 107 4.122779 5 C s
161 3.190945 7 C s 248 3.041121 10 C s
43 -3.013925 2 N s 165 2.855432 7 C s
103 2.712752 5 C s 223 2.508731 9 C s
Vector 389 Occ=0.000000D+00 E= 8.564784D+00
MO Center= -5.5D-02, 3.2D-01, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.261995 9 C s 248 4.208735 10 C s
161 -3.180459 7 C s 219 3.140525 9 C s
111 3.038432 5 C s 285 -2.842474 11 N s
132 -2.448481 6 C s 252 2.359838 10 C s
136 -2.172081 6 C s 165 -1.961662 7 C s
Vector 390 Occ=0.000000D+00 E= 8.675947D+00
MO Center= -6.0D-02, 6.6D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.482178 5 C s 190 -3.970060 8 C s
111 -3.790130 5 C s 194 -3.550973 8 C s
103 3.473088 5 C s 285 3.477334 11 N s
169 3.191801 7 C s 219 -2.810727 9 C s
223 -2.820008 9 C s 161 -2.390840 7 C s
Vector 391 Occ=0.000000D+00 E= 8.752759D+00
MO Center= -9.8D-02, 8.4D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.713796 8 C s 107 5.606685 5 C s
190 4.116143 8 C s 103 3.114564 5 C s
165 -2.577310 7 C s 213 -2.350502 8 C dzz
202 -2.272404 8 C dxx 207 -2.280633 8 C dzz
205 -2.247514 8 C dyy 211 -2.162731 8 C dyy
Vector 392 Occ=0.000000D+00 E= 8.823462D+00
MO Center= -2.0D-01, 6.1D-01, 7.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.385673 9 C s 165 -5.237566 7 C s
252 -5.190211 10 C s 136 5.144972 6 C s
169 5.128990 7 C s 227 -4.853095 9 C s
219 2.831032 9 C s 248 -2.834559 10 C s
132 2.698105 6 C s 200 -2.678858 8 C py
Vector 393 Occ=0.000000D+00 E= 8.909547D+00
MO Center= -2.5D-01, 6.5D-01, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.305230 10 C s 165 6.780261 7 C s
136 -6.691205 6 C s 223 6.596945 9 C s
107 6.143603 5 C s 194 -6.059013 8 C s
132 -2.484622 6 C s 161 2.418477 7 C s
248 -2.427994 10 C s 219 2.028546 9 C s
Vector 394 Occ=0.000000D+00 E= 1.255627D+01
MO Center= 1.4D+00, -8.8D-01, 1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 6.664598 11 N s 281 6.581216 11 N s
289 -3.116743 11 N dxx 292 -3.122561 11 N dyy
294 -3.121186 11 N dzz 298 -2.541653 11 N dyy
300 -2.509760 11 N dzz 295 -2.468046 11 N dxx
39 -1.893116 2 N s 273 -1.787516 11 N s
Vector 395 Occ=0.000000D+00 E= 1.259304D+01
MO Center= -1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.894791 2 N s 111 6.628421 5 C s
35 6.433528 2 N s 169 -3.602906 7 C s
47 -3.125621 2 N dxx 52 -3.123599 2 N dzz
50 -3.106551 2 N dyy 53 -2.672508 2 N dxx
56 -2.681621 2 N dyy 58 -2.611747 2 N dzz
Vector 396 Occ=0.000000D+00 E= 1.759750D+01
MO Center= 1.6D+00, -1.1D+00, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 5.088500 13 O s 227 5.056748 9 C s
306 5.042889 12 O s 339 4.783208 13 O s
310 4.747812 12 O s 285 3.693388 11 N s
169 -3.390248 7 C s 314 -3.279959 12 O s
343 -3.274688 13 O s 200 2.704190 8 C py
Vector 397 Occ=0.000000D+00 E= 1.765520D+01
MO Center= -1.1D+00, 8.0D-03, -1.5D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.516739 5 C s 43 -7.470446 2 N s
227 -5.837933 9 C s 64 -5.325765 3 O s
72 5.161534 3 O s 68 -4.999410 3 O s
169 -4.300630 7 C s 368 -3.795312 14 O s
10 -3.735643 1 O s 6 -3.684892 1 O s
Vector 398 Occ=0.000000D+00 E= 1.769260D+01
MO Center= 5.0D-01, 1.3D+00, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.119463 5 C s 368 7.622992 14 O s
364 6.617151 14 O s 227 -5.263316 9 C s
43 -4.567113 2 N s 223 -4.082603 9 C s
165 -3.383311 7 C s 194 3.291858 8 C s
72 2.960996 3 O s 252 2.974352 10 C s
Vector 399 Occ=0.000000D+00 E= 1.775420D+01
MO Center= 2.0D+00, -1.2D+00, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.915291 12 O s 343 -5.888152 13 O s
310 -5.662064 12 O s 339 5.588045 13 O s
306 -5.319963 12 O s 335 5.230308 13 O s
286 -3.131821 11 N px 318 2.375942 12 O dxx
321 2.367491 12 O dyy 323 2.367715 12 O dzz
Vector 400 Occ=0.000000D+00 E= 1.777341D+01
MO Center= -1.5D+00, -1.0D+00, -2.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.063888 1 O s 10 -6.880150 1 O s
6 -6.051053 1 O s 72 -5.372450 3 O s
45 4.852370 2 N py 68 4.549412 3 O s
64 4.227278 3 O s 169 3.395429 7 C s
43 -3.175401 2 N s 21 2.738335 1 O dyy
Vector 401 Occ=0.000000D+00 E= 3.470592D+01
MO Center= -2.9D-01, 1.0D+00, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.228360 5 C s 169 -6.987637 7 C s
165 4.523930 7 C s 223 4.410443 9 C s
285 -3.672946 11 N s 161 3.651500 7 C s
107 3.492398 5 C s 132 3.263864 6 C s
43 -2.790173 2 N s 157 -2.708207 7 C s
Vector 402 Occ=0.000000D+00 E= 3.555749D+01
MO Center= 1.1D-01, 8.0D-01, 5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.471804 8 C s 165 -6.439234 7 C s
169 3.843307 7 C s 190 3.738114 8 C s
252 -3.514096 10 C s 186 -3.319543 8 C s
136 3.139719 6 C s 248 -2.960546 10 C s
213 -2.546095 8 C dzz 211 -2.496711 8 C dyy
Vector 403 Occ=0.000000D+00 E= 3.565868D+01
MO Center= -3.1D-01, 5.8D-01, -9.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.350784 9 C s 107 4.024137 5 C s
285 -3.997065 11 N s 169 -3.869284 7 C s
248 3.750865 10 C s 111 3.561345 5 C s
136 -3.568265 6 C s 132 -3.416252 6 C s
161 -2.660370 7 C s 219 2.660923 9 C s
Vector 404 Occ=0.000000D+00 E= 3.568908D+01
MO Center= -3.4D-01, 1.2D+00, 2.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.888877 9 C s 227 -5.265971 9 C s
136 5.219836 6 C s 194 -4.805881 8 C s
165 -3.616558 7 C s 132 3.563924 6 C s
161 -3.192349 7 C s 128 -2.811879 6 C s
169 2.629324 7 C s 252 -2.642050 10 C s
Vector 405 Occ=0.000000D+00 E= 3.597800D+01
MO Center= -6.2D-01, 1.2D-01, -7.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 9.366441 5 C s 103 5.008081 5 C s
99 -4.273513 5 C s 124 -3.302979 5 C dyy
126 -3.298119 5 C dzz 43 -3.150305 2 N s
252 -3.155696 10 C s 121 -3.065440 5 C dxx
169 2.788938 7 C s 115 -2.674278 5 C dxx
Vector 406 Occ=0.000000D+00 E= 3.633621D+01
MO Center= 1.7D-01, 1.1D-01, 2.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.646389 9 C s 252 -5.809405 10 C s
194 -4.262334 8 C s 219 3.978079 9 C s
248 -3.941383 10 C s 215 -3.034043 9 C s
132 -2.990225 6 C s 169 2.822024 7 C s
244 2.720230 10 C s 161 2.490063 7 C s
Vector 407 Occ=0.000000D+00 E= 5.057726D+01
MO Center= 5.4D-01, -7.8D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.093907 11 N s 39 -5.326677 2 N s
111 -4.893689 5 C s 277 4.499630 11 N s
273 -3.590128 11 N s 35 -3.192710 2 N s
31 2.715393 2 N s 169 2.483348 7 C s
298 -2.173931 11 N dyy 272 2.111507 11 N s
Vector 408 Occ=0.000000D+00 E= 5.085340D+01
MO Center= -2.8D-01, -6.7D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810377 2 N s 111 6.454061 5 C s
281 4.818467 11 N s 35 4.211756 2 N s
169 -3.879505 7 C s 31 -3.609365 2 N s
277 3.453666 11 N s 273 -2.729631 11 N s
53 -2.398452 2 N dxx 56 -2.338567 2 N dyy
Vector 409 Occ=0.000000D+00 E= 6.705125D+01
MO Center= 1.8D+00, -1.1D+00, 1.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 6.983214 9 C s 339 4.980555 13 O s
310 4.841374 12 O s 285 3.795054 11 N s
335 3.612979 13 O s 343 -3.602162 13 O s
306 3.529391 12 O s 314 -3.502563 12 O s
200 3.439030 8 C py 111 -3.135272 5 C s
Vector 410 Occ=0.000000D+00 E= 6.720269D+01
MO Center= 9.5D-01, 1.7D+00, 2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.556723 14 O s 223 -5.377960 9 C s
364 4.941381 14 O s 360 -4.288044 14 O s
165 -3.929653 7 C s 194 3.498903 8 C s
252 3.315805 10 C s 197 -3.202523 8 C pz
285 3.155370 11 N s 136 3.121546 6 C s
Vector 411 Occ=0.000000D+00 E= 6.752212D+01
MO Center= 2.0D+00, -1.2D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -6.634294 13 O s 314 6.549584 12 O s
339 5.821105 13 O s 310 -5.764216 12 O s
335 3.664192 13 O s 306 -3.633485 12 O s
286 -3.521620 11 N px 331 -3.124370 13 O s
302 3.096816 12 O s 288 2.569796 11 N pz
Vector 412 Occ=0.000000D+00 E= 6.754568D+01
MO Center= -1.3D+00, -1.2D+00, -2.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.997740 5 C s 43 -10.757485 2 N s
227 -8.236888 9 C s 14 7.673631 1 O s
10 -6.957617 1 O s 6 -4.412674 1 O s
142 4.408542 6 C py 169 -3.895549 7 C s
2 3.767824 1 O s 72 3.443482 3 O s
Vector 413 Occ=0.000000D+00 E= 6.771012D+01
MO Center= -2.0D+00, -2.2D-01, -2.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.497179 3 O s 111 7.775650 5 C s
68 -6.884562 3 O s 14 -6.403150 1 O s
169 -6.111225 7 C s 45 -5.286849 2 N py
10 4.595862 1 O s 64 -4.465540 3 O s
60 3.807927 3 O s 44 3.024871 2 N px
center of mass
--------------
x = 0.06458333 y = -0.02508827 z = 0.07146952
moments of inertia (a.u.)
------------------
3168.307344631108 211.366381131203 -1473.065710735166
211.366381131203 3525.504273833106 -179.848278796778
-1473.065710735166 -179.848278796778 2316.109120903594
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -2.860525 -2.160443 -2.160443 1.460361
1 0 1 0 0.226631 -0.098423 -0.098423 0.423476
1 0 0 1 -3.691025 -2.915057 -2.915057 2.139089
2 2 0 0 -56.228583 -371.742246 -371.742246 687.255908
2 1 1 0 -2.249422 56.678682 56.678682 -115.606786
2 1 0 1 -0.145867 -378.142215 -378.142215 756.138564
2 0 2 0 -56.326759 -287.425467 -287.425467 518.524175
2 0 1 1 -2.397320 -47.532675 -47.532675 92.668030
2 0 0 2 -58.468281 -590.227368 -590.227368 1121.986455
Task times cpu: 465.6s wall: 466.5s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-117156.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 47 is plotted
max element 0.24130904277252982
Task times cpu: 2.1s wall: 2.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-117156.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 48 is plotted
max element 0.32067875558441938
Task times cpu: 2.0s wall: 2.1s
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: 1.62e+04 1.62e+04 8.42e+06 1.72e+05 1.26e+06 0 0 2.37e+05
number of processes/call 1.28e+00 4.42e+00 1.05e+00 0.00e+00 0.00e+00
bytes total: 6.59e+10 4.08e+09 9.61e+09 0.00e+00 0.00e+00 1.89e+06
bytes remote: 5.52e+10 3.45e+09 3.20e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4780448 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 144488 44483896
maximum total K-bytes 145 44484
maximum total M-bytes 1 45
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 34115.3s wall: 34227.7s
# MYMACHINENAME: Eric Bylaska - arrow8.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.